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 16:31:42 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.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_1.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5262.43 COOR>REMARK E-NOE_restraints: 141.907 COOR>REMARK E-CDIH_restraints: 6.07849 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.642979E-02 COOR>REMARK RMS-CDIH_restraints: 0.614757 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 2 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 2 2 2 10 59 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 16:20:37 created by user: COOR>ATOM 1 HA1 GLY 1 2.040 -0.991 -1.673 1.00 37.18 COOR>ATOM 2 HA2 GLY 1 1.600 0.691 -1.932 1.00 37.18 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.799000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.344000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 24.370000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -26.583000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 7.173000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -42.000000 X-PLOR>evaluate ($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= 2968(MAXA= 36000) NBOND= 2989(MAXB= 36000) NTHETA= 5394(MAXT= 36000) NGRP= 199(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3085(MAXA= 36000) NBOND= 3067(MAXB= 36000) NTHETA= 5433(MAXT= 36000) NGRP= 238(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3733(MAXA= 36000) NBOND= 3499(MAXB= 36000) NTHETA= 5649(MAXT= 36000) NGRP= 454(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3124(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 5446(MAXT= 36000) NGRP= 251(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3772(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 5662(MAXT= 36000) NGRP= 467(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3127(MAXA= 36000) NBOND= 3095(MAXB= 36000) NTHETA= 5447(MAXT= 36000) NGRP= 252(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3775(MAXA= 36000) NBOND= 3527(MAXB= 36000) NTHETA= 5663(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3205(MAXA= 36000) NBOND= 3147(MAXB= 36000) NTHETA= 5473(MAXT= 36000) NGRP= 278(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3853(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 5689(MAXT= 36000) NGRP= 494(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3382(MAXA= 36000) NBOND= 3265(MAXB= 36000) NTHETA= 5532(MAXT= 36000) NGRP= 337(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4030(MAXA= 36000) NBOND= 3697(MAXB= 36000) NTHETA= 5748(MAXT= 36000) NGRP= 553(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 5541(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 5757(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 5541(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 5757(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 5541(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 5757(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 5541(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 5757(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 5541(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 5757(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3409(MAXA= 36000) NBOND= 3283(MAXB= 36000) NTHETA= 5541(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4057(MAXA= 36000) NBOND= 3715(MAXB= 36000) NTHETA= 5757(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3442(MAXA= 36000) NBOND= 3305(MAXB= 36000) NTHETA= 5552(MAXT= 36000) NGRP= 357(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4090(MAXA= 36000) NBOND= 3737(MAXB= 36000) NTHETA= 5768(MAXT= 36000) NGRP= 573(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 5573(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 5789(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3505(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 5573(MAXT= 36000) NGRP= 378(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4153(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 5789(MAXT= 36000) NGRP= 594(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3529(MAXA= 36000) NBOND= 3363(MAXB= 36000) NTHETA= 5581(MAXT= 36000) NGRP= 386(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4177(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 5797(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3739(MAXA= 36000) NBOND= 3503(MAXB= 36000) NTHETA= 5651(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4387(MAXA= 36000) NBOND= 3935(MAXB= 36000) NTHETA= 5867(MAXT= 36000) NGRP= 672(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3916(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 5710(MAXT= 36000) NGRP= 515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4564(MAXA= 36000) NBOND= 4053(MAXB= 36000) NTHETA= 5926(MAXT= 36000) NGRP= 731(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3997(MAXA= 36000) NBOND= 3675(MAXB= 36000) NTHETA= 5737(MAXT= 36000) NGRP= 542(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4645(MAXA= 36000) NBOND= 4107(MAXB= 36000) NTHETA= 5953(MAXT= 36000) NGRP= 758(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4177(MAXA= 36000) NBOND= 3795(MAXB= 36000) NTHETA= 5797(MAXT= 36000) NGRP= 602(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4825(MAXA= 36000) NBOND= 4227(MAXB= 36000) NTHETA= 6013(MAXT= 36000) NGRP= 818(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4285(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 5833(MAXT= 36000) NGRP= 638(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4933(MAXA= 36000) NBOND= 4299(MAXB= 36000) NTHETA= 6049(MAXT= 36000) NGRP= 854(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4357(MAXA= 36000) NBOND= 3915(MAXB= 36000) NTHETA= 5857(MAXT= 36000) NGRP= 662(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5005(MAXA= 36000) NBOND= 4347(MAXB= 36000) NTHETA= 6073(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4498(MAXA= 36000) NBOND= 4009(MAXB= 36000) NTHETA= 5904(MAXT= 36000) NGRP= 709(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5146(MAXA= 36000) NBOND= 4441(MAXB= 36000) NTHETA= 6120(MAXT= 36000) NGRP= 925(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4552(MAXA= 36000) NBOND= 4045(MAXB= 36000) NTHETA= 5922(MAXT= 36000) NGRP= 727(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5200(MAXA= 36000) NBOND= 4477(MAXB= 36000) NTHETA= 6138(MAXT= 36000) NGRP= 943(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4687(MAXA= 36000) NBOND= 4135(MAXB= 36000) NTHETA= 5967(MAXT= 36000) NGRP= 772(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5335(MAXA= 36000) NBOND= 4567(MAXB= 36000) NTHETA= 6183(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4831(MAXA= 36000) NBOND= 4231(MAXB= 36000) NTHETA= 6015(MAXT= 36000) NGRP= 820(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5479(MAXA= 36000) NBOND= 4663(MAXB= 36000) NTHETA= 6231(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4843(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 6019(MAXT= 36000) NGRP= 824(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5491(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 6235(MAXT= 36000) NGRP= 1040(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4843(MAXA= 36000) NBOND= 4239(MAXB= 36000) NTHETA= 6019(MAXT= 36000) NGRP= 824(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5491(MAXA= 36000) NBOND= 4671(MAXB= 36000) NTHETA= 6235(MAXT= 36000) NGRP= 1040(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4969(MAXA= 36000) NBOND= 4323(MAXB= 36000) NTHETA= 6061(MAXT= 36000) NGRP= 866(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5617(MAXA= 36000) NBOND= 4755(MAXB= 36000) NTHETA= 6277(MAXT= 36000) NGRP= 1082(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5176(MAXA= 36000) NBOND= 4461(MAXB= 36000) NTHETA= 6130(MAXT= 36000) NGRP= 935(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5824(MAXA= 36000) NBOND= 4893(MAXB= 36000) NTHETA= 6346(MAXT= 36000) NGRP= 1151(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5182(MAXA= 36000) NBOND= 4465(MAXB= 36000) NTHETA= 6132(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5830(MAXA= 36000) NBOND= 4897(MAXB= 36000) NTHETA= 6348(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5206(MAXA= 36000) NBOND= 4481(MAXB= 36000) NTHETA= 6140(MAXT= 36000) NGRP= 945(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5854(MAXA= 36000) NBOND= 4913(MAXB= 36000) NTHETA= 6356(MAXT= 36000) NGRP= 1161(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5455(MAXA= 36000) NBOND= 4647(MAXB= 36000) NTHETA= 6223(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6103(MAXA= 36000) NBOND= 5079(MAXB= 36000) NTHETA= 6439(MAXT= 36000) NGRP= 1244(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5527(MAXA= 36000) NBOND= 4695(MAXB= 36000) NTHETA= 6247(MAXT= 36000) NGRP= 1052(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6175(MAXA= 36000) NBOND= 5127(MAXB= 36000) NTHETA= 6463(MAXT= 36000) NGRP= 1268(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5659(MAXA= 36000) NBOND= 4783(MAXB= 36000) NTHETA= 6291(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6307(MAXA= 36000) NBOND= 5215(MAXB= 36000) NTHETA= 6507(MAXT= 36000) NGRP= 1312(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5857(MAXA= 36000) NBOND= 4915(MAXB= 36000) NTHETA= 6357(MAXT= 36000) NGRP= 1162(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6505(MAXA= 36000) NBOND= 5347(MAXB= 36000) NTHETA= 6573(MAXT= 36000) NGRP= 1378(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6031(MAXA= 36000) NBOND= 5031(MAXB= 36000) NTHETA= 6415(MAXT= 36000) NGRP= 1220(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6679(MAXA= 36000) NBOND= 5463(MAXB= 36000) NTHETA= 6631(MAXT= 36000) NGRP= 1436(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6055(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 6423(MAXT= 36000) NGRP= 1228(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6703(MAXA= 36000) NBOND= 5479(MAXB= 36000) NTHETA= 6639(MAXT= 36000) NGRP= 1444(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6220(MAXA= 36000) NBOND= 5157(MAXB= 36000) NTHETA= 6478(MAXT= 36000) NGRP= 1283(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6868(MAXA= 36000) NBOND= 5589(MAXB= 36000) NTHETA= 6694(MAXT= 36000) NGRP= 1499(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6253(MAXA= 36000) NBOND= 5179(MAXB= 36000) NTHETA= 6489(MAXT= 36000) NGRP= 1294(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6901(MAXA= 36000) NBOND= 5611(MAXB= 36000) NTHETA= 6705(MAXT= 36000) NGRP= 1510(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6373(MAXA= 36000) NBOND= 5259(MAXB= 36000) NTHETA= 6529(MAXT= 36000) NGRP= 1334(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7021(MAXA= 36000) NBOND= 5691(MAXB= 36000) NTHETA= 6745(MAXT= 36000) NGRP= 1550(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6568(MAXA= 36000) NBOND= 5389(MAXB= 36000) NTHETA= 6594(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7216(MAXA= 36000) NBOND= 5821(MAXB= 36000) NTHETA= 6810(MAXT= 36000) NGRP= 1615(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5409(MAXB= 36000) NTHETA= 6604(MAXT= 36000) NGRP= 1409(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7246(MAXA= 36000) NBOND= 5841(MAXB= 36000) NTHETA= 6820(MAXT= 36000) NGRP= 1625(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5409(MAXB= 36000) NTHETA= 6604(MAXT= 36000) NGRP= 1409(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7246(MAXA= 36000) NBOND= 5841(MAXB= 36000) NTHETA= 6820(MAXT= 36000) NGRP= 1625(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6598(MAXA= 36000) NBOND= 5409(MAXB= 36000) NTHETA= 6604(MAXT= 36000) NGRP= 1409(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7246(MAXA= 36000) NBOND= 5841(MAXB= 36000) NTHETA= 6820(MAXT= 36000) NGRP= 1625(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5423(MAXB= 36000) NTHETA= 6611(MAXT= 36000) NGRP= 1416(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5423(MAXB= 36000) NTHETA= 6611(MAXT= 36000) NGRP= 1416(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6619(MAXA= 36000) NBOND= 5423(MAXB= 36000) NTHETA= 6611(MAXT= 36000) NGRP= 1416(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6652(MAXA= 36000) NBOND= 5445(MAXB= 36000) NTHETA= 6622(MAXT= 36000) NGRP= 1427(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7300(MAXA= 36000) NBOND= 5877(MAXB= 36000) NTHETA= 6838(MAXT= 36000) NGRP= 1643(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7468(MAXA= 36000) NBOND= 5989(MAXB= 36000) NTHETA= 6894(MAXT= 36000) NGRP= 1699(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6835(MAXA= 36000) NBOND= 5567(MAXB= 36000) NTHETA= 6683(MAXT= 36000) NGRP= 1488(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7483(MAXA= 36000) NBOND= 5999(MAXB= 36000) NTHETA= 6899(MAXT= 36000) NGRP= 1704(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6835(MAXA= 36000) NBOND= 5567(MAXB= 36000) NTHETA= 6683(MAXT= 36000) NGRP= 1488(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7483(MAXA= 36000) NBOND= 5999(MAXB= 36000) NTHETA= 6899(MAXT= 36000) NGRP= 1704(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6877(MAXA= 36000) NBOND= 5595(MAXB= 36000) NTHETA= 6697(MAXT= 36000) NGRP= 1502(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7525(MAXA= 36000) NBOND= 6027(MAXB= 36000) NTHETA= 6913(MAXT= 36000) NGRP= 1718(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7045(MAXA= 36000) NBOND= 5707(MAXB= 36000) NTHETA= 6753(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7693(MAXA= 36000) NBOND= 6139(MAXB= 36000) NTHETA= 6969(MAXT= 36000) NGRP= 1774(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7054(MAXA= 36000) NBOND= 5713(MAXB= 36000) NTHETA= 6756(MAXT= 36000) NGRP= 1561(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7702(MAXA= 36000) NBOND= 6145(MAXB= 36000) NTHETA= 6972(MAXT= 36000) NGRP= 1777(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7054(MAXA= 36000) NBOND= 5713(MAXB= 36000) NTHETA= 6756(MAXT= 36000) NGRP= 1561(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7702(MAXA= 36000) NBOND= 6145(MAXB= 36000) NTHETA= 6972(MAXT= 36000) NGRP= 1777(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7054(MAXA= 36000) NBOND= 5713(MAXB= 36000) NTHETA= 6756(MAXT= 36000) NGRP= 1561(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7702(MAXA= 36000) NBOND= 6145(MAXB= 36000) NTHETA= 6972(MAXT= 36000) NGRP= 1777(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7171(MAXA= 36000) NBOND= 5791(MAXB= 36000) NTHETA= 6795(MAXT= 36000) NGRP= 1600(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7819(MAXA= 36000) NBOND= 6223(MAXB= 36000) NTHETA= 7011(MAXT= 36000) NGRP= 1816(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7180(MAXA= 36000) NBOND= 5797(MAXB= 36000) NTHETA= 6798(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) VECTOR: minimum of selected elements = 2942.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 7180(MAXA= 36000) NBOND= 5797(MAXB= 36000) NTHETA= 6798(MAXT= 36000) NGRP= 1603(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2941 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 3 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 6 atoms have been selected out of 7180 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 7180 SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7180 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 7180 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7180 %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 7180 %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 7180 %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 7180 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 7180 %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 7180 %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 7180 %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 7180 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7180 %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 7180 %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 7180 %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 7180 %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 7180 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7180 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7180 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7180 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4239 atoms have been selected out of 7180 SELRPN: 4239 atoms have been selected out of 7180 SELRPN: 4239 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7180 SELRPN: 2941 atoms have been selected out of 7180 SELRPN: 2941 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12717 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20704 exclusions, 7575 interactions(1-4) and 13129 GB exclusions NBONDS: found 767536 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14779.161 grad(E)=9.918 E(BOND)=3.007 E(ANGL)=6.694 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=795.759 E(ELEC)=-16921.216 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-14869.694 grad(E)=8.573 E(BOND)=6.807 E(ANGL)=12.164 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=787.462 E(ELEC)=-17012.723 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15044.469 grad(E)=7.625 E(BOND)=112.109 E(ANGL)=161.784 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=753.421 E(ELEC)=-17408.378 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15239.879 grad(E)=6.107 E(BOND)=258.211 E(ANGL)=71.999 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=727.189 E(ELEC)=-17633.874 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15325.400 grad(E)=6.555 E(BOND)=533.200 E(ANGL)=16.866 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=698.260 E(ELEC)=-17910.321 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-15594.407 grad(E)=5.998 E(BOND)=582.893 E(ANGL)=19.747 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=701.960 E(ELEC)=-18235.604 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-15766.747 grad(E)=8.263 E(BOND)=938.252 E(ANGL)=42.873 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=725.766 E(ELEC)=-18810.233 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-16220.742 grad(E)=10.949 E(BOND)=766.168 E(ANGL)=108.987 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=779.880 E(ELEC)=-19212.372 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-16221.022 grad(E)=11.173 E(BOND)=765.906 E(ANGL)=116.683 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=782.209 E(ELEC)=-19222.416 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-16691.877 grad(E)=9.138 E(BOND)=746.748 E(ANGL)=109.903 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=850.566 E(ELEC)=-19735.690 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-16694.820 grad(E)=8.658 E(BOND)=736.389 E(ANGL)=88.961 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=842.957 E(ELEC)=-19699.723 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-16872.379 grad(E)=7.019 E(BOND)=455.022 E(ANGL)=62.452 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=830.169 E(ELEC)=-19556.618 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-16880.859 grad(E)=6.074 E(BOND)=491.061 E(ANGL)=41.397 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=832.001 E(ELEC)=-19581.913 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-16961.699 grad(E)=5.324 E(BOND)=387.590 E(ANGL)=21.287 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=827.558 E(ELEC)=-19534.729 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16986.095 grad(E)=5.932 E(BOND)=318.788 E(ANGL)=25.486 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=824.036 E(ELEC)=-19491.001 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17054.883 grad(E)=6.508 E(BOND)=240.130 E(ANGL)=127.777 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=808.447 E(ELEC)=-19567.833 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-17060.534 grad(E)=5.781 E(BOND)=253.383 E(ANGL)=89.363 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=811.377 E(ELEC)=-19551.252 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-17167.401 grad(E)=5.528 E(BOND)=200.794 E(ANGL)=85.205 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=806.083 E(ELEC)=-19596.078 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-17284.370 grad(E)=7.030 E(BOND)=193.635 E(ANGL)=88.604 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=807.088 E(ELEC)=-19710.291 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 767706 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-17534.575 grad(E)=7.579 E(BOND)=365.031 E(ANGL)=60.835 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=784.785 E(ELEC)=-20081.822 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17537.576 grad(E)=8.015 E(BOND)=399.286 E(ANGL)=69.524 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=784.514 E(ELEC)=-20127.496 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-17619.033 grad(E)=7.946 E(BOND)=784.344 E(ANGL)=85.462 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=753.898 E(ELEC)=-20579.333 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-17688.057 grad(E)=5.419 E(BOND)=583.916 E(ANGL)=25.684 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=762.912 E(ELEC)=-20397.164 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-17736.181 grad(E)=5.075 E(BOND)=522.477 E(ANGL)=24.684 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=758.511 E(ELEC)=-20378.448 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-17770.656 grad(E)=5.640 E(BOND)=453.403 E(ANGL)=32.832 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=751.247 E(ELEC)=-20344.734 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-17834.136 grad(E)=6.784 E(BOND)=379.170 E(ANGL)=82.521 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=762.566 E(ELEC)=-20394.988 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-17838.523 grad(E)=6.043 E(BOND)=390.418 E(ANGL)=59.542 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=759.799 E(ELEC)=-20384.878 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-17934.195 grad(E)=5.981 E(BOND)=351.499 E(ANGL)=72.313 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=786.994 E(ELEC)=-20481.598 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-17952.434 grad(E)=6.751 E(BOND)=354.270 E(ANGL)=96.443 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=812.128 E(ELEC)=-20551.870 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-18017.472 grad(E)=6.568 E(BOND)=323.458 E(ANGL)=54.256 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=834.543 E(ELEC)=-20566.324 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-18030.971 grad(E)=5.382 E(BOND)=327.738 E(ANGL)=39.450 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=827.327 E(ELEC)=-20562.082 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-18081.529 grad(E)=5.075 E(BOND)=337.717 E(ANGL)=33.910 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=833.366 E(ELEC)=-20623.117 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-18163.578 grad(E)=6.284 E(BOND)=453.299 E(ANGL)=55.312 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=866.814 E(ELEC)=-20875.599 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 768318 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-18175.814 grad(E)=8.389 E(BOND)=688.246 E(ANGL)=114.705 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=935.645 E(ELEC)=-21251.005 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-18239.771 grad(E)=5.861 E(BOND)=552.359 E(ANGL)=49.775 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=898.935 E(ELEC)=-21077.436 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-18325.479 grad(E)=5.382 E(BOND)=458.537 E(ANGL)=31.474 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=918.617 E(ELEC)=-21070.703 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18336.206 grad(E)=6.074 E(BOND)=426.607 E(ANGL)=38.577 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=929.189 E(ELEC)=-21067.174 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-18416.749 grad(E)=5.912 E(BOND)=381.726 E(ANGL)=58.837 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=967.139 E(ELEC)=-21161.047 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-18421.723 grad(E)=5.378 E(BOND)=381.922 E(ANGL)=43.857 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=959.257 E(ELEC)=-21143.355 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-18480.321 grad(E)=5.007 E(BOND)=322.737 E(ANGL)=49.390 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=949.502 E(ELEC)=-21138.546 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- 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 7180 X-PLOR> vector do (refx=x) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refy=y) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refz=z) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2890 atoms have been selected out of 7180 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7180 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7180 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7180 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7180 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7180 SELRPN: 0 atoms have been selected out of 7180 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21540 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20704 exclusions, 7575 interactions(1-4) and 13129 GB exclusions NBONDS: found 768390 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 =-18480.321 grad(E)=5.007 E(BOND)=322.737 E(ANGL)=49.390 | | E(DIHE)=1188.593 E(IMPR)=0.017 E(VDW )=949.502 E(ELEC)=-21138.546 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=141.907 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18490.106 grad(E)=4.797 E(BOND)=322.778 E(ANGL)=48.697 | | E(DIHE)=1188.268 E(IMPR)=0.018 E(VDW )=945.983 E(ELEC)=-21142.622 | | E(HARM)=0.001 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=141.036 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-18558.858 grad(E)=3.595 E(BOND)=337.492 E(ANGL)=45.812 | | E(DIHE)=1185.367 E(IMPR)=0.098 E(VDW )=914.861 E(ELEC)=-21179.277 | | E(HARM)=0.132 E(CDIH)=3.320 E(NCS )=0.000 E(NOE )=133.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18597.131 grad(E)=5.076 E(BOND)=406.757 E(ANGL)=52.584 | | E(DIHE)=1181.129 E(IMPR)=0.470 E(VDW )=870.495 E(ELEC)=-21233.516 | | E(HARM)=0.721 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=122.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18781.681 grad(E)=3.759 E(BOND)=432.506 E(ANGL)=69.193 | | E(DIHE)=1173.573 E(IMPR)=3.351 E(VDW )=790.212 E(ELEC)=-21353.033 | | E(HARM)=3.114 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=95.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-18879.505 grad(E)=5.963 E(BOND)=565.174 E(ANGL)=126.200 | | E(DIHE)=1163.798 E(IMPR)=12.299 E(VDW )=690.116 E(ELEC)=-21523.105 | | E(HARM)=10.629 E(CDIH)=10.393 E(NCS )=0.000 E(NOE )=64.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-18994.742 grad(E)=8.856 E(BOND)=655.078 E(ANGL)=265.050 | | E(DIHE)=1152.096 E(IMPR)=44.645 E(VDW )=565.878 E(ELEC)=-21767.167 | | E(HARM)=36.738 E(CDIH)=22.035 E(NCS )=0.000 E(NOE )=30.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-19058.919 grad(E)=5.122 E(BOND)=546.396 E(ANGL)=198.653 | | E(DIHE)=1155.860 E(IMPR)=30.276 E(VDW )=606.663 E(ELEC)=-21677.152 | | E(HARM)=24.791 E(CDIH)=14.513 E(NCS )=0.000 E(NOE )=41.082 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-19201.786 grad(E)=3.889 E(BOND)=449.735 E(ANGL)=240.728 | | E(DIHE)=1148.937 E(IMPR)=45.098 E(VDW )=564.761 E(ELEC)=-21731.401 | | E(HARM)=38.813 E(CDIH)=10.826 E(NCS )=0.000 E(NOE )=30.717 | | 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= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-19203.713 grad(E)=4.290 E(BOND)=449.829 E(ANGL)=248.300 | | E(DIHE)=1148.113 E(IMPR)=47.268 E(VDW )=559.920 E(ELEC)=-21738.423 | | E(HARM)=40.982 E(CDIH)=10.707 E(NCS )=0.000 E(NOE )=29.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-19299.606 grad(E)=3.936 E(BOND)=392.370 E(ANGL)=267.524 | | E(DIHE)=1145.149 E(IMPR)=53.803 E(VDW )=537.408 E(ELEC)=-21778.349 | | E(HARM)=52.613 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=26.155 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-19299.727 grad(E)=3.811 E(BOND)=391.674 E(ANGL)=266.440 | | E(DIHE)=1145.242 E(IMPR)=53.563 E(VDW )=538.117 E(ELEC)=-21776.991 | | E(HARM)=52.168 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=26.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19388.176 grad(E)=3.141 E(BOND)=362.075 E(ANGL)=240.438 | | E(DIHE)=1144.355 E(IMPR)=53.080 E(VDW )=519.751 E(ELEC)=-21797.464 | | E(HARM)=60.716 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=27.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19391.334 grad(E)=3.696 E(BOND)=368.206 E(ANGL)=237.245 | | E(DIHE)=1144.233 E(IMPR)=53.092 E(VDW )=515.875 E(ELEC)=-21802.103 | | E(HARM)=62.941 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=27.278 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-19469.538 grad(E)=3.909 E(BOND)=374.055 E(ANGL)=211.783 | | E(DIHE)=1144.075 E(IMPR)=49.731 E(VDW )=502.358 E(ELEC)=-21858.836 | | E(HARM)=75.188 E(CDIH)=1.428 E(NCS )=0.000 E(NOE )=30.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-19470.454 grad(E)=3.523 E(BOND)=367.108 E(ANGL)=212.689 | | E(DIHE)=1144.056 E(IMPR)=49.966 E(VDW )=503.515 E(ELEC)=-21853.314 | | E(HARM)=73.837 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=30.292 | | 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= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-19550.787 grad(E)=3.353 E(BOND)=382.788 E(ANGL)=202.212 | | E(DIHE)=1144.513 E(IMPR)=47.184 E(VDW )=499.669 E(ELEC)=-21949.434 | | E(HARM)=86.129 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=33.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-19551.592 grad(E)=3.690 E(BOND)=390.095 E(ANGL)=202.806 | | E(DIHE)=1144.601 E(IMPR)=46.995 E(VDW )=499.404 E(ELEC)=-21960.072 | | E(HARM)=87.669 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=33.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19628.908 grad(E)=3.132 E(BOND)=418.005 E(ANGL)=189.286 | | E(DIHE)=1145.593 E(IMPR)=45.897 E(VDW )=495.909 E(ELEC)=-22068.196 | | E(HARM)=104.913 E(CDIH)=3.015 E(NCS )=0.000 E(NOE )=36.670 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-19629.076 grad(E)=2.991 E(BOND)=414.094 E(ANGL)=189.255 | | E(DIHE)=1145.540 E(IMPR)=45.894 E(VDW )=495.986 E(ELEC)=-22063.375 | | E(HARM)=104.062 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=36.524 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-19681.950 grad(E)=3.109 E(BOND)=432.707 E(ANGL)=178.645 | | E(DIHE)=1143.260 E(IMPR)=46.506 E(VDW )=493.070 E(ELEC)=-22132.278 | | E(HARM)=117.265 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=35.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19682.051 grad(E)=3.245 E(BOND)=435.390 E(ANGL)=178.483 | | E(DIHE)=1143.159 E(IMPR)=46.552 E(VDW )=492.976 E(ELEC)=-22135.430 | | E(HARM)=117.914 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=35.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-19754.982 grad(E)=2.703 E(BOND)=440.529 E(ANGL)=176.171 | | E(DIHE)=1141.064 E(IMPR)=48.529 E(VDW )=490.921 E(ELEC)=-22223.528 | | E(HARM)=134.203 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=33.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-19766.569 grad(E)=3.778 E(BOND)=464.151 E(ANGL)=181.299 | | E(DIHE)=1139.958 E(IMPR)=49.999 E(VDW )=490.547 E(ELEC)=-22275.558 | | E(HARM)=144.902 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=32.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-19851.834 grad(E)=3.514 E(BOND)=448.800 E(ANGL)=195.716 | | E(DIHE)=1136.978 E(IMPR)=54.752 E(VDW )=486.411 E(ELEC)=-22390.381 | | E(HARM)=177.475 E(CDIH)=7.961 E(NCS )=0.000 E(NOE )=30.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-19851.837 grad(E)=3.533 E(BOND)=449.046 E(ANGL)=195.890 | | E(DIHE)=1136.963 E(IMPR)=54.783 E(VDW )=486.400 E(ELEC)=-22391.036 | | E(HARM)=177.678 E(CDIH)=7.994 E(NCS )=0.000 E(NOE )=30.445 | | 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= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-19918.305 grad(E)=3.474 E(BOND)=414.482 E(ANGL)=209.180 | | E(DIHE)=1132.886 E(IMPR)=58.539 E(VDW )=483.484 E(ELEC)=-22459.269 | | E(HARM)=208.867 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=28.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-19918.845 grad(E)=3.191 E(BOND)=412.791 E(ANGL)=207.123 | | E(DIHE)=1133.199 E(IMPR)=58.196 E(VDW )=483.590 E(ELEC)=-22453.640 | | E(HARM)=206.121 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=28.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-19977.674 grad(E)=2.789 E(BOND)=385.671 E(ANGL)=219.234 | | E(DIHE)=1131.732 E(IMPR)=60.564 E(VDW )=487.453 E(ELEC)=-22521.465 | | E(HARM)=229.457 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=27.227 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-19978.132 grad(E)=3.026 E(BOND)=387.010 E(ANGL)=221.170 | | E(DIHE)=1131.603 E(IMPR)=60.828 E(VDW )=487.924 E(ELEC)=-22528.025 | | E(HARM)=231.851 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=27.132 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0006 ----------------------- | Etotal =-20028.284 grad(E)=3.240 E(BOND)=382.997 E(ANGL)=221.268 | | E(DIHE)=1130.225 E(IMPR)=62.923 E(VDW )=496.614 E(ELEC)=-22606.521 | | E(HARM)=255.345 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=26.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20028.481 grad(E)=3.052 E(BOND)=380.852 E(ANGL)=220.797 | | E(DIHE)=1130.300 E(IMPR)=62.774 E(VDW )=496.049 E(ELEC)=-22601.882 | | E(HARM)=253.882 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=26.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20089.429 grad(E)=2.599 E(BOND)=388.469 E(ANGL)=213.797 | | E(DIHE)=1128.143 E(IMPR)=64.881 E(VDW )=499.954 E(ELEC)=-22689.087 | | E(HARM)=277.063 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=25.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-20092.097 grad(E)=3.172 E(BOND)=399.549 E(ANGL)=214.790 | | E(DIHE)=1127.615 E(IMPR)=65.569 E(VDW )=501.266 E(ELEC)=-22711.753 | | E(HARM)=283.489 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=25.306 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20151.131 grad(E)=3.043 E(BOND)=436.910 E(ANGL)=230.696 | | E(DIHE)=1125.164 E(IMPR)=69.981 E(VDW )=502.254 E(ELEC)=-22861.565 | | E(HARM)=316.269 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=25.302 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-20151.481 grad(E)=2.823 E(BOND)=431.018 E(ANGL)=228.649 | | E(DIHE)=1125.329 E(IMPR)=69.620 E(VDW )=502.084 E(ELEC)=-22850.851 | | E(HARM)=313.790 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=25.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-20192.431 grad(E)=2.939 E(BOND)=454.996 E(ANGL)=239.204 | | E(DIHE)=1124.187 E(IMPR)=72.875 E(VDW )=505.238 E(ELEC)=-22955.605 | | E(HARM)=338.657 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=25.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20193.138 grad(E)=2.589 E(BOND)=447.968 E(ANGL)=237.196 | | E(DIHE)=1124.313 E(IMPR)=72.464 E(VDW )=504.789 E(ELEC)=-22943.461 | | E(HARM)=335.658 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=25.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 768595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20239.135 grad(E)=2.186 E(BOND)=444.773 E(ANGL)=237.189 | | E(DIHE)=1122.278 E(IMPR)=74.305 E(VDW )=505.146 E(ELEC)=-23003.956 | | E(HARM)=354.688 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=24.896 | | E(COUP)=0.000 E(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 =-20243.921 grad(E)=2.919 E(BOND)=454.958 E(ANGL)=239.585 | | E(DIHE)=1121.406 E(IMPR)=75.242 E(VDW )=505.701 E(ELEC)=-23030.849 | | E(HARM)=363.582 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=24.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21540 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20607.503 grad(E)=3.016 E(BOND)=454.958 E(ANGL)=239.585 | | E(DIHE)=1121.406 E(IMPR)=75.242 E(VDW )=505.701 E(ELEC)=-23030.849 | | E(HARM)=0.000 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=24.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20616.664 grad(E)=2.534 E(BOND)=447.938 E(ANGL)=239.267 | | E(DIHE)=1121.305 E(IMPR)=75.286 E(VDW )=505.117 E(ELEC)=-23031.760 | | E(HARM)=0.004 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=24.551 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-20637.268 grad(E)=2.073 E(BOND)=434.839 E(ANGL)=240.069 | | E(DIHE)=1120.813 E(IMPR)=75.527 E(VDW )=502.310 E(ELEC)=-23036.279 | | E(HARM)=0.129 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=23.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20658.234 grad(E)=1.477 E(BOND)=419.724 E(ANGL)=237.044 | | E(DIHE)=1120.292 E(IMPR)=75.893 E(VDW )=500.341 E(ELEC)=-23036.425 | | E(HARM)=0.293 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=23.249 | | 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= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-20664.728 grad(E)=2.090 E(BOND)=415.604 E(ANGL)=236.209 | | E(DIHE)=1119.821 E(IMPR)=76.309 E(VDW )=498.619 E(ELEC)=-23036.562 | | E(HARM)=0.589 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=22.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20696.496 grad(E)=2.005 E(BOND)=397.757 E(ANGL)=238.294 | | E(DIHE)=1118.725 E(IMPR)=77.967 E(VDW )=494.173 E(ELEC)=-23050.273 | | E(HARM)=1.788 E(CDIH)=3.412 E(NCS )=0.000 E(NOE )=21.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20697.280 grad(E)=2.334 E(BOND)=397.699 E(ANGL)=239.829 | | E(DIHE)=1118.548 E(IMPR)=78.331 E(VDW )=493.464 E(ELEC)=-23052.800 | | E(HARM)=2.111 E(CDIH)=4.019 E(NCS )=0.000 E(NOE )=21.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-20731.580 grad(E)=2.276 E(BOND)=395.377 E(ANGL)=258.013 | | E(DIHE)=1117.431 E(IMPR)=81.438 E(VDW )=486.972 E(ELEC)=-23103.064 | | E(HARM)=5.093 E(CDIH)=6.338 E(NCS )=0.000 E(NOE )=20.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-20731.668 grad(E)=2.392 E(BOND)=396.369 E(ANGL)=259.392 | | E(DIHE)=1117.381 E(IMPR)=81.626 E(VDW )=486.672 E(ELEC)=-23105.752 | | E(HARM)=5.300 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=20.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-20769.939 grad(E)=2.218 E(BOND)=406.355 E(ANGL)=276.341 | | E(DIHE)=1115.867 E(IMPR)=84.738 E(VDW )=483.019 E(ELEC)=-23171.228 | | E(HARM)=10.278 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=20.759 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-20770.541 grad(E)=2.490 E(BOND)=410.943 E(ANGL)=279.576 | | E(DIHE)=1115.675 E(IMPR)=85.233 E(VDW )=482.652 E(ELEC)=-23180.501 | | E(HARM)=11.151 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=20.782 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-20811.427 grad(E)=2.537 E(BOND)=431.663 E(ANGL)=291.329 | | E(DIHE)=1114.436 E(IMPR)=89.052 E(VDW )=483.452 E(ELEC)=-23265.386 | | E(HARM)=19.381 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=21.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-20811.518 grad(E)=2.659 E(BOND)=434.077 E(ANGL)=292.195 | | E(DIHE)=1114.378 E(IMPR)=89.256 E(VDW )=483.551 E(ELEC)=-23269.596 | | E(HARM)=19.863 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=21.400 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-20856.326 grad(E)=2.499 E(BOND)=460.758 E(ANGL)=303.725 | | E(DIHE)=1113.131 E(IMPR)=93.602 E(VDW )=487.722 E(ELEC)=-23372.195 | | E(HARM)=31.911 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=21.948 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-20856.746 grad(E)=2.750 E(BOND)=466.766 E(ANGL)=305.660 | | E(DIHE)=1113.006 E(IMPR)=94.097 E(VDW )=488.318 E(ELEC)=-23383.206 | | E(HARM)=33.412 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=22.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-20910.928 grad(E)=2.442 E(BOND)=469.272 E(ANGL)=315.785 | | E(DIHE)=1110.919 E(IMPR)=98.840 E(VDW )=497.354 E(ELEC)=-23478.356 | | E(HARM)=50.935 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=22.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-20913.158 grad(E)=2.967 E(BOND)=477.267 E(ANGL)=320.566 | | E(DIHE)=1110.460 E(IMPR)=100.113 E(VDW )=500.049 E(ELEC)=-23502.157 | | E(HARM)=55.999 E(CDIH)=2.253 E(NCS )=0.000 E(NOE )=22.292 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-20962.258 grad(E)=3.059 E(BOND)=466.384 E(ANGL)=339.673 | | E(DIHE)=1109.039 E(IMPR)=106.925 E(VDW )=511.744 E(ELEC)=-23606.631 | | E(HARM)=85.001 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=22.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-20963.151 grad(E)=2.677 E(BOND)=463.034 E(ANGL)=336.217 | | E(DIHE)=1109.172 E(IMPR)=106.065 E(VDW )=510.122 E(ELEC)=-23594.181 | | E(HARM)=81.197 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=22.448 | | 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 768736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-21004.781 grad(E)=2.544 E(BOND)=445.535 E(ANGL)=348.179 | | E(DIHE)=1107.985 E(IMPR)=110.370 E(VDW )=520.189 E(ELEC)=-23667.022 | | E(HARM)=105.124 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=22.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21004.806 grad(E)=2.605 E(BOND)=445.841 E(ANGL)=348.623 | | E(DIHE)=1107.959 E(IMPR)=110.486 E(VDW )=520.473 E(ELEC)=-23668.874 | | E(HARM)=105.777 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=22.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21052.730 grad(E)=2.469 E(BOND)=420.842 E(ANGL)=351.265 | | E(DIHE)=1106.192 E(IMPR)=113.261 E(VDW )=534.546 E(ELEC)=-23735.007 | | E(HARM)=131.251 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=21.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21055.150 grad(E)=3.071 E(BOND)=422.029 E(ANGL)=353.490 | | E(DIHE)=1105.719 E(IMPR)=114.139 E(VDW )=538.907 E(ELEC)=-23753.852 | | E(HARM)=139.087 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=21.539 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21110.620 grad(E)=2.696 E(BOND)=409.401 E(ANGL)=350.380 | | E(DIHE)=1103.818 E(IMPR)=116.639 E(VDW )=558.628 E(ELEC)=-23851.301 | | E(HARM)=176.292 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=20.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21111.278 grad(E)=2.987 E(BOND)=412.153 E(ANGL)=350.957 | | E(DIHE)=1103.603 E(IMPR)=117.006 E(VDW )=561.302 E(ELEC)=-23863.339 | | E(HARM)=181.244 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=20.950 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21166.433 grad(E)=2.734 E(BOND)=421.497 E(ANGL)=348.703 | | E(DIHE)=1101.766 E(IMPR)=118.253 E(VDW )=584.340 E(ELEC)=-23989.196 | | E(HARM)=224.466 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=20.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21166.489 grad(E)=2.819 E(BOND)=423.019 E(ANGL)=348.948 | | E(DIHE)=1101.711 E(IMPR)=118.310 E(VDW )=585.181 E(ELEC)=-23993.370 | | E(HARM)=225.996 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=20.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21206.091 grad(E)=2.917 E(BOND)=449.670 E(ANGL)=348.314 | | E(DIHE)=1099.962 E(IMPR)=118.059 E(VDW )=607.102 E(ELEC)=-24119.102 | | E(HARM)=267.818 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=20.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21207.616 grad(E)=2.416 E(BOND)=439.610 E(ANGL)=347.096 | | E(DIHE)=1100.219 E(IMPR)=118.040 E(VDW )=603.291 E(ELEC)=-24098.700 | | E(HARM)=260.722 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=20.113 | | 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= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21238.725 grad(E)=2.003 E(BOND)=459.868 E(ANGL)=341.563 | | E(DIHE)=1099.477 E(IMPR)=116.583 E(VDW )=612.649 E(ELEC)=-24176.110 | | E(HARM)=285.126 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=20.530 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-21238.778 grad(E)=2.084 E(BOND)=461.707 E(ANGL)=341.510 | | E(DIHE)=1099.448 E(IMPR)=116.532 E(VDW )=613.082 E(ELEC)=-24179.446 | | E(HARM)=286.216 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=20.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-21264.907 grad(E)=1.929 E(BOND)=471.966 E(ANGL)=333.767 | | E(DIHE)=1099.022 E(IMPR)=114.845 E(VDW )=616.793 E(ELEC)=-24228.529 | | E(HARM)=304.029 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=20.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-21265.365 grad(E)=2.195 E(BOND)=476.085 E(ANGL)=333.142 | | E(DIHE)=1098.966 E(IMPR)=114.635 E(VDW )=617.436 E(ELEC)=-24235.945 | | E(HARM)=306.816 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=21.062 | | 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= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-21296.117 grad(E)=1.987 E(BOND)=470.492 E(ANGL)=323.155 | | E(DIHE)=1097.438 E(IMPR)=113.375 E(VDW )=620.135 E(ELEC)=-24272.572 | | E(HARM)=327.086 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=21.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-21296.925 grad(E)=2.325 E(BOND)=472.888 E(ANGL)=322.199 | | E(DIHE)=1097.160 E(IMPR)=113.232 E(VDW )=620.820 E(ELEC)=-24279.607 | | E(HARM)=331.155 E(CDIH)=3.038 E(NCS )=0.000 E(NOE )=22.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21330.113 grad(E)=2.066 E(BOND)=446.393 E(ANGL)=317.282 | | E(DIHE)=1095.917 E(IMPR)=113.341 E(VDW )=627.233 E(ELEC)=-24314.568 | | E(HARM)=355.857 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=24.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-21330.185 grad(E)=2.160 E(BOND)=446.113 E(ANGL)=317.343 | | E(DIHE)=1095.863 E(IMPR)=113.379 E(VDW )=627.606 E(ELEC)=-24316.285 | | E(HARM)=357.127 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=24.750 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21347.329 grad(E)=2.543 E(BOND)=428.800 E(ANGL)=314.645 | | E(DIHE)=1096.077 E(IMPR)=114.250 E(VDW )=637.419 E(ELEC)=-24348.032 | | E(HARM)=378.832 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=27.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-21350.483 grad(E)=1.752 E(BOND)=427.820 E(ANGL)=314.158 | | E(DIHE)=1095.994 E(IMPR)=113.910 E(VDW )=634.433 E(ELEC)=-24339.002 | | E(HARM)=372.466 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=26.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-21368.284 grad(E)=1.383 E(BOND)=424.579 E(ANGL)=311.038 | | E(DIHE)=1095.388 E(IMPR)=114.373 E(VDW )=635.766 E(ELEC)=-24359.695 | | E(HARM)=381.256 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=26.950 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7180 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7180 atoms have been selected out of 7180 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2890 atoms have been selected out of 7180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17609 3.65842 -12.36589 velocity [A/ps] : 0.00449 -0.00568 0.01557 ang. mom. [amu A/ps] : -9573.38951 174541.67160 66793.85524 kin. ener. [Kcal/mol] : 0.12648 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17609 3.65842 -12.36589 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)=-19635.712 E(kin)=2113.829 temperature=98.768 | | Etotal =-21749.541 grad(E)=1.459 E(BOND)=424.579 E(ANGL)=311.038 | | E(DIHE)=1095.388 E(IMPR)=114.373 E(VDW )=635.766 E(ELEC)=-24359.695 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=26.950 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 769524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 769751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17629.124 E(kin)=1886.880 temperature=88.164 | | Etotal =-19516.004 grad(E)=16.658 E(BOND)=1111.267 E(ANGL)=825.270 | | E(DIHE)=1093.266 E(IMPR)=175.937 E(VDW )=587.389 E(ELEC)=-24054.525 | | E(HARM)=696.756 E(CDIH)=9.796 E(NCS )=0.000 E(NOE )=38.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18376.614 E(kin)=1817.286 temperature=84.912 | | Etotal =-20193.900 grad(E)=13.891 E(BOND)=880.376 E(ANGL)=681.325 | | E(DIHE)=1095.052 E(IMPR)=142.075 E(VDW )=669.852 E(ELEC)=-24227.346 | | E(HARM)=526.228 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=32.703 | | 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 50 steps ----------------------- | E(kin)+E(total)=625.949 E(kin)=216.853 temperature=10.132 | | Etotal =504.132 grad(E)=2.383 E(BOND)=121.789 E(ANGL)=107.648 | | E(DIHE)=1.386 E(IMPR)=16.918 E(VDW )=48.809 E(ELEC)=129.987 | | E(HARM)=238.552 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770765 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17834.646 E(kin)=2159.915 temperature=100.921 | | Etotal =-19994.561 grad(E)=15.999 E(BOND)=917.080 E(ANGL)=797.412 | | E(DIHE)=1095.174 E(IMPR)=192.307 E(VDW )=733.316 E(ELEC)=-24408.198 | | E(HARM)=633.850 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=37.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17687.131 E(kin)=2183.590 temperature=102.027 | | Etotal =-19870.721 grad(E)=15.254 E(BOND)=948.379 E(ANGL)=783.482 | | E(DIHE)=1093.365 E(IMPR)=195.130 E(VDW )=665.056 E(ELEC)=-24287.534 | | E(HARM)=693.139 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=32.104 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.783 E(kin)=139.175 temperature=6.503 | | Etotal =159.184 grad(E)=1.320 E(BOND)=98.601 E(ANGL)=71.719 | | E(DIHE)=1.380 E(IMPR)=7.871 E(VDW )=40.073 E(ELEC)=116.315 | | E(HARM)=32.524 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=2.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18031.872 E(kin)=2000.438 temperature=93.469 | | Etotal =-20032.310 grad(E)=14.572 E(BOND)=914.377 E(ANGL)=732.404 | | E(DIHE)=1094.209 E(IMPR)=168.603 E(VDW )=667.454 E(ELEC)=-24257.440 | | E(HARM)=609.683 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=32.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=563.581 E(kin)=258.345 temperature=12.071 | | Etotal =407.254 grad(E)=2.043 E(BOND)=115.902 E(ANGL)=104.761 | | E(DIHE)=1.620 E(IMPR)=29.628 E(VDW )=44.720 E(ELEC)=126.959 | | E(HARM)=189.598 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=3.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17860.141 E(kin)=2249.319 temperature=105.098 | | Etotal =-20109.459 grad(E)=14.005 E(BOND)=876.284 E(ANGL)=675.843 | | E(DIHE)=1097.800 E(IMPR)=163.812 E(VDW )=615.708 E(ELEC)=-24222.276 | | E(HARM)=642.001 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=35.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17848.789 E(kin)=2146.690 temperature=100.303 | | Etotal =-19995.479 grad(E)=14.890 E(BOND)=927.682 E(ANGL)=741.924 | | E(DIHE)=1096.799 E(IMPR)=174.301 E(VDW )=684.661 E(ELEC)=-24275.848 | | E(HARM)=613.970 E(CDIH)=6.165 E(NCS )=0.000 E(NOE )=34.867 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.438 E(kin)=114.197 temperature=5.336 | | Etotal =110.103 grad(E)=1.150 E(BOND)=93.283 E(ANGL)=53.213 | | E(DIHE)=1.332 E(IMPR)=8.568 E(VDW )=46.744 E(ELEC)=66.343 | | E(HARM)=15.747 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=2.331 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17970.844 E(kin)=2049.189 temperature=95.747 | | Etotal =-20020.033 grad(E)=14.678 E(BOND)=918.812 E(ANGL)=735.577 | | E(DIHE)=1095.072 E(IMPR)=170.502 E(VDW )=673.190 E(ELEC)=-24263.576 | | E(HARM)=611.112 E(CDIH)=6.053 E(NCS )=0.000 E(NOE )=33.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=468.294 E(kin)=231.506 temperature=10.817 | | Etotal =338.988 grad(E)=1.802 E(BOND)=109.066 E(ANGL)=90.998 | | E(DIHE)=1.958 E(IMPR)=24.837 E(VDW )=46.123 E(ELEC)=110.852 | | E(HARM)=155.086 E(CDIH)=1.444 E(NCS )=0.000 E(NOE )=3.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17979.787 E(kin)=2073.318 temperature=96.875 | | Etotal =-20053.105 grad(E)=14.980 E(BOND)=907.052 E(ANGL)=706.605 | | E(DIHE)=1101.984 E(IMPR)=164.217 E(VDW )=697.498 E(ELEC)=-24284.095 | | E(HARM)=613.914 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=33.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17932.911 E(kin)=2158.009 temperature=100.832 | | Etotal =-20090.920 grad(E)=14.772 E(BOND)=906.441 E(ANGL)=727.363 | | E(DIHE)=1098.174 E(IMPR)=164.124 E(VDW )=668.680 E(ELEC)=-24323.948 | | E(HARM)=629.574 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=33.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.028 E(kin)=82.934 temperature=3.875 | | Etotal =79.814 grad(E)=0.678 E(BOND)=74.502 E(ANGL)=34.012 | | E(DIHE)=1.877 E(IMPR)=0.978 E(VDW )=34.445 E(ELEC)=53.829 | | E(HARM)=17.792 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=1.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17961.361 E(kin)=2076.394 temperature=97.018 | | Etotal =-20037.755 grad(E)=14.702 E(BOND)=915.720 E(ANGL)=733.524 | | E(DIHE)=1095.848 E(IMPR)=168.908 E(VDW )=672.062 E(ELEC)=-24278.669 | | E(HARM)=615.728 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=33.176 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=406.165 E(kin)=210.086 temperature=9.816 | | Etotal =297.858 grad(E)=1.597 E(BOND)=101.676 E(ANGL)=80.699 | | E(DIHE)=2.358 E(IMPR)=21.692 E(VDW )=43.543 E(ELEC)=103.073 | | E(HARM)=134.840 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=2.895 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17677 3.66266 -12.36640 velocity [A/ps] : 0.02037 -0.02097 -0.00045 ang. mom. [amu A/ps] : 68488.48400 96581.62637 835.97745 kin. ener. [Kcal/mol] : 0.36674 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: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2890 atoms have been selected out of 7180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17677 3.66266 -12.36640 velocity [A/ps] : 0.00488 0.00213 -0.01323 ang. mom. [amu A/ps] :-200401.50430 -29311.81095 -11024.91486 kin. ener. [Kcal/mol] : 0.08719 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17677 3.66266 -12.36640 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)=-16370.386 E(kin)=4296.633 temperature=200.758 | | Etotal =-20667.020 grad(E)=14.681 E(BOND)=907.052 E(ANGL)=706.605 | | E(DIHE)=1101.984 E(IMPR)=164.217 E(VDW )=697.498 E(ELEC)=-24284.095 | | E(HARM)=0.000 E(CDIH)=6.295 E(NCS )=0.000 E(NOE )=33.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13507.545 E(kin)=4056.334 temperature=189.530 | | Etotal =-17563.879 grad(E)=24.039 E(BOND)=1796.619 E(ANGL)=1340.971 | | E(DIHE)=1102.437 E(IMPR)=194.196 E(VDW )=591.164 E(ELEC)=-23887.037 | | E(HARM)=1247.027 E(CDIH)=9.813 E(NCS )=0.000 E(NOE )=40.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14626.695 E(kin)=3813.105 temperature=178.165 | | Etotal =-18439.800 grad(E)=21.860 E(BOND)=1538.216 E(ANGL)=1163.638 | | E(DIHE)=1100.218 E(IMPR)=176.319 E(VDW )=725.849 E(ELEC)=-24174.371 | | E(HARM)=980.708 E(CDIH)=8.844 E(NCS )=0.000 E(NOE )=40.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=916.620 E(kin)=261.936 temperature=12.239 | | Etotal =757.176 grad(E)=1.818 E(BOND)=158.878 E(ANGL)=132.028 | | E(DIHE)=1.952 E(IMPR)=9.558 E(VDW )=75.077 E(ELEC)=176.982 | | E(HARM)=423.748 E(CDIH)=2.274 E(NCS )=0.000 E(NOE )=3.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13622.813 E(kin)=4338.512 temperature=202.715 | | Etotal =-17961.324 grad(E)=23.895 E(BOND)=1675.374 E(ANGL)=1324.622 | | E(DIHE)=1096.733 E(IMPR)=209.758 E(VDW )=806.962 E(ELEC)=-24216.033 | | E(HARM)=1084.059 E(CDIH)=13.304 E(NCS )=0.000 E(NOE )=43.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13502.484 E(kin)=4308.134 temperature=201.295 | | Etotal =-17810.618 grad(E)=23.474 E(BOND)=1696.765 E(ANGL)=1299.619 | | E(DIHE)=1100.469 E(IMPR)=198.807 E(VDW )=696.785 E(ELEC)=-24024.965 | | E(HARM)=1166.335 E(CDIH)=10.190 E(NCS )=0.000 E(NOE )=45.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.436 E(kin)=129.457 temperature=6.049 | | Etotal =140.272 grad(E)=0.855 E(BOND)=105.094 E(ANGL)=74.614 | | E(DIHE)=2.448 E(IMPR)=3.479 E(VDW )=71.454 E(ELEC)=123.646 | | E(HARM)=38.117 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=3.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14064.590 E(kin)=4060.620 temperature=189.730 | | Etotal =-18125.209 grad(E)=22.667 E(BOND)=1617.491 E(ANGL)=1231.628 | | E(DIHE)=1100.343 E(IMPR)=187.563 E(VDW )=711.317 E(ELEC)=-24099.668 | | E(HARM)=1073.521 E(CDIH)=9.517 E(NCS )=0.000 E(NOE )=43.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=858.463 E(kin)=322.410 temperature=15.064 | | Etotal =628.858 grad(E)=1.634 E(BOND)=156.294 E(ANGL)=126.973 | | E(DIHE)=2.217 E(IMPR)=13.348 E(VDW )=74.715 E(ELEC)=169.959 | | E(HARM)=314.837 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=4.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13599.566 E(kin)=4282.957 temperature=200.119 | | Etotal =-17882.523 grad(E)=23.186 E(BOND)=1686.522 E(ANGL)=1218.763 | | E(DIHE)=1107.102 E(IMPR)=186.236 E(VDW )=702.998 E(ELEC)=-23970.522 | | E(HARM)=1130.725 E(CDIH)=10.159 E(NCS )=0.000 E(NOE )=45.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13652.155 E(kin)=4274.274 temperature=199.713 | | Etotal =-17926.429 grad(E)=23.191 E(BOND)=1674.316 E(ANGL)=1263.191 | | E(DIHE)=1099.955 E(IMPR)=199.923 E(VDW )=755.236 E(ELEC)=-24074.902 | | E(HARM)=1098.861 E(CDIH)=9.535 E(NCS )=0.000 E(NOE )=47.455 | | 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)=26.062 E(kin)=101.556 temperature=4.745 | | Etotal =103.149 grad(E)=0.698 E(BOND)=98.327 E(ANGL)=53.571 | | E(DIHE)=2.756 E(IMPR)=7.473 E(VDW )=27.329 E(ELEC)=75.725 | | E(HARM)=24.940 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=5.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13927.111 E(kin)=4131.838 temperature=193.058 | | Etotal =-18058.949 grad(E)=22.842 E(BOND)=1636.432 E(ANGL)=1242.149 | | E(DIHE)=1100.214 E(IMPR)=191.683 E(VDW )=725.957 E(ELEC)=-24091.412 | | E(HARM)=1081.968 E(CDIH)=9.523 E(NCS )=0.000 E(NOE )=44.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=727.553 E(kin)=287.890 temperature=13.452 | | Etotal =525.328 grad(E)=1.415 E(BOND)=142.217 E(ANGL)=109.206 | | E(DIHE)=2.417 E(IMPR)=13.090 E(VDW )=66.326 E(ELEC)=145.963 | | E(HARM)=257.743 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=5.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13702.956 E(kin)=4381.034 temperature=204.702 | | Etotal =-18083.990 grad(E)=22.254 E(BOND)=1553.690 E(ANGL)=1193.337 | | E(DIHE)=1119.978 E(IMPR)=179.252 E(VDW )=739.991 E(ELEC)=-23987.178 | | E(HARM)=1061.117 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=47.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13649.648 E(kin)=4299.820 temperature=200.907 | | Etotal =-17949.469 grad(E)=23.168 E(BOND)=1661.047 E(ANGL)=1256.868 | | E(DIHE)=1112.604 E(IMPR)=176.980 E(VDW )=720.346 E(ELEC)=-24023.859 | | E(HARM)=1092.657 E(CDIH)=9.022 E(NCS )=0.000 E(NOE )=44.867 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.070 E(kin)=78.376 temperature=3.662 | | Etotal =80.389 grad(E)=0.518 E(BOND)=90.937 E(ANGL)=44.691 | | E(DIHE)=4.499 E(IMPR)=5.104 E(VDW )=28.394 E(ELEC)=72.110 | | E(HARM)=13.743 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=3.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13857.746 E(kin)=4173.833 temperature=195.020 | | Etotal =-18031.579 grad(E)=22.923 E(BOND)=1642.586 E(ANGL)=1245.829 | | E(DIHE)=1103.311 E(IMPR)=188.007 E(VDW )=724.554 E(ELEC)=-24074.524 | | E(HARM)=1084.640 E(CDIH)=9.398 E(NCS )=0.000 E(NOE )=44.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=641.608 E(kin)=262.654 temperature=12.272 | | Etotal =459.173 grad(E)=1.261 E(BOND)=131.720 E(ANGL)=97.388 | | E(DIHE)=6.183 E(IMPR)=13.250 E(VDW )=59.218 E(ELEC)=134.664 | | E(HARM)=223.366 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=4.918 | | 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] : 29.17528 3.66259 -12.36551 velocity [A/ps] : 0.02659 0.03797 -0.02370 ang. mom. [amu A/ps] : 80961.26038 -79369.04271 24791.85588 kin. ener. [Kcal/mol] : 1.16279 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: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2890 atoms have been selected out of 7180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17528 3.66259 -12.36551 velocity [A/ps] : 0.02548 0.01776 -0.01158 ang. mom. [amu A/ps] : 166852.74866 75706.57866-129972.53676 kin. ener. [Kcal/mol] : 0.47147 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17528 3.66259 -12.36551 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)=-12794.000 E(kin)=6351.107 temperature=296.752 | | Etotal =-19145.107 grad(E)=21.806 E(BOND)=1553.690 E(ANGL)=1193.337 | | E(DIHE)=1119.978 E(IMPR)=179.252 E(VDW )=739.991 E(ELEC)=-23987.178 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=47.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9105.882 E(kin)=6228.113 temperature=291.005 | | Etotal =-15333.994 grad(E)=29.882 E(BOND)=2541.707 E(ANGL)=1861.441 | | E(DIHE)=1114.144 E(IMPR)=218.353 E(VDW )=627.311 E(ELEC)=-23500.735 | | E(HARM)=1738.219 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=54.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10589.193 E(kin)=5819.132 temperature=271.896 | | Etotal =-16408.325 grad(E)=27.962 E(BOND)=2248.568 E(ANGL)=1670.750 | | E(DIHE)=1116.027 E(IMPR)=196.445 E(VDW )=748.494 E(ELEC)=-23817.868 | | E(HARM)=1356.668 E(CDIH)=12.685 E(NCS )=0.000 E(NOE )=59.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1184.508 E(kin)=304.583 temperature=14.231 | | Etotal =994.569 grad(E)=1.718 E(BOND)=189.662 E(ANGL)=154.092 | | E(DIHE)=3.770 E(IMPR)=16.459 E(VDW )=84.965 E(ELEC)=217.838 | | E(HARM)=578.306 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=6.336 | | 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 771685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9243.292 E(kin)=6395.954 temperature=298.848 | | Etotal =-15639.245 grad(E)=30.401 E(BOND)=2537.238 E(ANGL)=1895.702 | | E(DIHE)=1116.132 E(IMPR)=218.474 E(VDW )=868.738 E(ELEC)=-23899.613 | | E(HARM)=1551.753 E(CDIH)=12.337 E(NCS )=0.000 E(NOE )=59.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9135.531 E(kin)=6449.956 temperature=301.371 | | Etotal =-15585.487 grad(E)=29.675 E(BOND)=2475.414 E(ANGL)=1855.875 | | E(DIHE)=1113.962 E(IMPR)=229.246 E(VDW )=734.854 E(ELEC)=-23652.152 | | E(HARM)=1589.961 E(CDIH)=13.036 E(NCS )=0.000 E(NOE )=54.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.326 E(kin)=117.687 temperature=5.499 | | Etotal =132.734 grad(E)=0.773 E(BOND)=108.229 E(ANGL)=77.020 | | E(DIHE)=1.778 E(IMPR)=9.750 E(VDW )=84.077 E(ELEC)=136.155 | | E(HARM)=41.718 E(CDIH)=2.990 E(NCS )=0.000 E(NOE )=6.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9862.362 E(kin)=6134.544 temperature=286.634 | | Etotal =-15996.906 grad(E)=28.819 E(BOND)=2361.991 E(ANGL)=1763.313 | | E(DIHE)=1114.994 E(IMPR)=212.845 E(VDW )=741.674 E(ELEC)=-23735.010 | | E(HARM)=1473.315 E(CDIH)=12.860 E(NCS )=0.000 E(NOE )=57.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1109.610 E(kin)=390.890 temperature=18.264 | | Etotal =820.158 grad(E)=1.584 E(BOND)=191.591 E(ANGL)=152.990 | | E(DIHE)=3.123 E(IMPR)=21.260 E(VDW )=84.797 E(ELEC)=199.653 | | E(HARM)=426.258 E(CDIH)=3.057 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9206.816 E(kin)=6370.024 temperature=297.636 | | Etotal =-15576.840 grad(E)=29.507 E(BOND)=2362.326 E(ANGL)=1892.919 | | E(DIHE)=1132.819 E(IMPR)=196.238 E(VDW )=698.078 E(ELEC)=-23543.513 | | E(HARM)=1613.749 E(CDIH)=13.008 E(NCS )=0.000 E(NOE )=57.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9300.180 E(kin)=6411.753 temperature=299.586 | | Etotal =-15711.933 grad(E)=29.427 E(BOND)=2439.778 E(ANGL)=1819.653 | | E(DIHE)=1120.558 E(IMPR)=199.121 E(VDW )=751.238 E(ELEC)=-23670.117 | | E(HARM)=1548.324 E(CDIH)=12.727 E(NCS )=0.000 E(NOE )=66.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.460 E(kin)=95.293 temperature=4.453 | | Etotal =106.930 grad(E)=0.572 E(BOND)=91.671 E(ANGL)=63.896 | | E(DIHE)=6.505 E(IMPR)=4.404 E(VDW )=71.464 E(ELEC)=101.348 | | E(HARM)=30.209 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=8.867 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9674.968 E(kin)=6226.947 temperature=290.951 | | Etotal =-15901.915 grad(E)=29.022 E(BOND)=2387.920 E(ANGL)=1782.093 | | E(DIHE)=1116.849 E(IMPR)=208.271 E(VDW )=744.862 E(ELEC)=-23713.379 | | E(HARM)=1498.318 E(CDIH)=12.816 E(NCS )=0.000 E(NOE )=60.337 | | 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 150 steps ----------------------- | E(kin)+E(total)=944.233 E(kin)=349.238 temperature=16.318 | | Etotal =685.782 grad(E)=1.365 E(BOND)=169.167 E(ANGL)=132.930 | | E(DIHE)=5.243 E(IMPR)=18.699 E(VDW )=80.724 E(ELEC)=175.880 | | E(HARM)=350.264 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=8.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9337.502 E(kin)=6739.325 temperature=314.892 | | Etotal =-16076.828 grad(E)=28.020 E(BOND)=2245.921 E(ANGL)=1720.762 | | E(DIHE)=1120.080 E(IMPR)=202.283 E(VDW )=795.887 E(ELEC)=-23711.265 | | E(HARM)=1482.477 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=55.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9237.074 E(kin)=6450.064 temperature=301.376 | | Etotal =-15687.138 grad(E)=29.465 E(BOND)=2431.652 E(ANGL)=1832.430 | | E(DIHE)=1123.393 E(IMPR)=194.805 E(VDW )=730.795 E(ELEC)=-23651.115 | | E(HARM)=1584.190 E(CDIH)=11.522 E(NCS )=0.000 E(NOE )=55.189 | | 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)=37.913 E(kin)=85.275 temperature=3.984 | | Etotal =103.734 grad(E)=0.526 E(BOND)=88.100 E(ANGL)=59.302 | | E(DIHE)=2.921 E(IMPR)=5.073 E(VDW )=41.857 E(ELEC)=85.920 | | E(HARM)=39.282 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=2.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9565.495 E(kin)=6282.726 temperature=293.557 | | Etotal =-15848.221 grad(E)=29.132 E(BOND)=2398.853 E(ANGL)=1794.677 | | E(DIHE)=1118.485 E(IMPR)=204.904 E(VDW )=741.345 E(ELEC)=-23697.813 | | E(HARM)=1519.786 E(CDIH)=12.492 E(NCS )=0.000 E(NOE )=59.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=839.639 E(kin)=320.355 temperature=14.968 | | Etotal =603.376 grad(E)=1.226 E(BOND)=154.149 E(ANGL)=120.859 | | E(DIHE)=5.548 E(IMPR)=17.397 E(VDW )=73.228 E(ELEC)=160.539 | | E(HARM)=306.239 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=8.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17196 3.66310 -12.36815 velocity [A/ps] : 0.00015 -0.01261 0.01046 ang. mom. [amu A/ps] : 79972.96371 215791.47529 143147.45069 kin. ener. [Kcal/mol] : 0.11525 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: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2890 atoms have been selected out of 7180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17196 3.66310 -12.36815 velocity [A/ps] : -0.00933 -0.02556 -0.00021 ang. mom. [amu A/ps] :-108945.25246 -5832.03596 125482.99258 kin. ener. [Kcal/mol] : 0.31758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17196 3.66310 -12.36815 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)=-8943.551 E(kin)=8615.753 temperature=402.567 | | Etotal =-17559.304 grad(E)=27.533 E(BOND)=2245.921 E(ANGL)=1720.762 | | E(DIHE)=1120.080 E(IMPR)=202.283 E(VDW )=795.887 E(ELEC)=-23711.265 | | E(HARM)=0.000 E(CDIH)=11.516 E(NCS )=0.000 E(NOE )=55.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4772.108 E(kin)=8342.602 temperature=389.804 | | Etotal =-13114.711 grad(E)=34.764 E(BOND)=3265.953 E(ANGL)=2419.426 | | E(DIHE)=1127.591 E(IMPR)=241.251 E(VDW )=618.069 E(ELEC)=-23103.195 | | E(HARM)=2223.674 E(CDIH)=17.774 E(NCS )=0.000 E(NOE )=74.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6513.961 E(kin)=7876.206 temperature=368.012 | | Etotal =-14390.168 grad(E)=32.871 E(BOND)=2950.942 E(ANGL)=2214.428 | | E(DIHE)=1119.097 E(IMPR)=210.182 E(VDW )=803.747 E(ELEC)=-23506.203 | | E(HARM)=1732.910 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=68.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1390.924 E(kin)=349.815 temperature=16.345 | | Etotal =1215.482 grad(E)=1.669 E(BOND)=229.794 E(ANGL)=166.258 | | E(DIHE)=3.874 E(IMPR)=18.524 E(VDW )=105.761 E(ELEC)=250.552 | | E(HARM)=746.615 E(CDIH)=3.618 E(NCS )=0.000 E(NOE )=5.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4829.979 E(kin)=8392.094 temperature=392.116 | | Etotal =-13222.074 grad(E)=35.541 E(BOND)=3309.708 E(ANGL)=2546.051 | | E(DIHE)=1129.957 E(IMPR)=234.413 E(VDW )=843.084 E(ELEC)=-23407.990 | | E(HARM)=2037.332 E(CDIH)=19.541 E(NCS )=0.000 E(NOE )=65.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4751.280 E(kin)=8574.289 temperature=400.629 | | Etotal =-13325.569 grad(E)=34.705 E(BOND)=3230.844 E(ANGL)=2427.705 | | E(DIHE)=1124.519 E(IMPR)=233.777 E(VDW )=677.028 E(ELEC)=-23148.948 | | E(HARM)=2035.635 E(CDIH)=18.284 E(NCS )=0.000 E(NOE )=75.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.670 E(kin)=121.750 temperature=5.689 | | Etotal =138.405 grad(E)=0.671 E(BOND)=100.579 E(ANGL)=86.756 | | E(DIHE)=5.931 E(IMPR)=3.706 E(VDW )=83.427 E(ELEC)=114.060 | | E(HARM)=52.811 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=7.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5632.621 E(kin)=8225.248 temperature=384.321 | | Etotal =-13857.868 grad(E)=33.788 E(BOND)=3090.893 E(ANGL)=2321.066 | | E(DIHE)=1121.808 E(IMPR)=221.980 E(VDW )=740.387 E(ELEC)=-23327.576 | | E(HARM)=1884.273 E(CDIH)=17.110 E(NCS )=0.000 E(NOE )=72.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1321.484 E(kin)=436.379 temperature=20.390 | | Etotal =1015.687 grad(E)=1.568 E(BOND)=225.936 E(ANGL)=170.164 | | E(DIHE)=5.696 E(IMPR)=17.822 E(VDW )=114.399 E(ELEC)=264.199 | | E(HARM)=550.474 E(CDIH)=4.269 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 | ------------------------------------------------------------------------------- NBONDS: found 771458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4836.112 E(kin)=8577.723 temperature=400.790 | | Etotal =-13413.835 grad(E)=34.483 E(BOND)=3200.383 E(ANGL)=2384.496 | | E(DIHE)=1136.304 E(IMPR)=231.044 E(VDW )=730.118 E(ELEC)=-23144.063 | | E(HARM)=1946.002 E(CDIH)=20.567 E(NCS )=0.000 E(NOE )=81.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4847.057 E(kin)=8563.735 temperature=400.136 | | Etotal =-13410.792 grad(E)=34.591 E(BOND)=3205.531 E(ANGL)=2375.112 | | E(DIHE)=1131.930 E(IMPR)=233.752 E(VDW )=806.741 E(ELEC)=-23227.213 | | E(HARM)=1970.551 E(CDIH)=19.507 E(NCS )=0.000 E(NOE )=73.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.228 E(kin)=105.433 temperature=4.926 | | Etotal =106.600 grad(E)=0.655 E(BOND)=108.476 E(ANGL)=71.834 | | E(DIHE)=6.476 E(IMPR)=3.391 E(VDW )=55.580 E(ELEC)=109.025 | | E(HARM)=35.831 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=6.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5370.766 E(kin)=8338.077 temperature=389.592 | | Etotal =-13708.843 grad(E)=34.055 E(BOND)=3129.106 E(ANGL)=2339.082 | | E(DIHE)=1125.182 E(IMPR)=225.904 E(VDW )=762.505 E(ELEC)=-23294.121 | | E(HARM)=1913.032 E(CDIH)=17.909 E(NCS )=0.000 E(NOE )=72.559 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1140.852 E(kin)=395.117 temperature=18.462 | | Etotal =857.876 grad(E)=1.388 E(BOND)=202.174 E(ANGL)=147.218 | | E(DIHE)=7.640 E(IMPR)=15.696 E(VDW )=103.600 E(ELEC)=229.640 | | E(HARM)=451.771 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=7.410 | | 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 770940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4995.011 E(kin)=8774.924 temperature=410.004 | | Etotal =-13769.935 grad(E)=33.643 E(BOND)=3058.858 E(ANGL)=2367.943 | | E(DIHE)=1122.023 E(IMPR)=217.594 E(VDW )=773.654 E(ELEC)=-23268.089 | | E(HARM)=1866.334 E(CDIH)=20.512 E(NCS )=0.000 E(NOE )=71.235 | | 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)=-4901.416 E(kin)=8591.692 temperature=401.443 | | Etotal =-13493.108 grad(E)=34.529 E(BOND)=3196.723 E(ANGL)=2379.459 | | E(DIHE)=1124.740 E(IMPR)=214.372 E(VDW )=754.262 E(ELEC)=-23221.551 | | E(HARM)=1966.180 E(CDIH)=19.236 E(NCS )=0.000 E(NOE )=73.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.379 E(kin)=106.249 temperature=4.964 | | Etotal =118.420 grad(E)=0.602 E(BOND)=106.571 E(ANGL)=62.012 | | E(DIHE)=3.594 E(IMPR)=9.478 E(VDW )=11.852 E(ELEC)=89.150 | | E(HARM)=35.963 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=2.966 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5253.429 E(kin)=8401.481 temperature=392.555 | | Etotal =-13654.909 grad(E)=34.174 E(BOND)=3146.010 E(ANGL)=2349.176 | | E(DIHE)=1125.071 E(IMPR)=223.021 E(VDW )=760.444 E(ELEC)=-23275.979 | | E(HARM)=1926.319 E(CDIH)=18.241 E(NCS )=0.000 E(NOE )=72.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1008.949 E(kin)=363.277 temperature=16.974 | | Etotal =751.130 grad(E)=1.256 E(BOND)=185.344 E(ANGL)=132.370 | | E(DIHE)=6.859 E(IMPR)=15.237 E(VDW )=89.986 E(ELEC)=206.216 | | E(HARM)=392.333 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=6.598 | | 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] : 29.17323 3.66855 -12.36626 velocity [A/ps] : -0.03730 0.02759 -0.01991 ang. mom. [amu A/ps] :-111115.66944-341594.11461-194064.33391 kin. ener. [Kcal/mol] : 1.09359 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: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2890 atoms have been selected out of 7180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17323 3.66855 -12.36626 velocity [A/ps] : -0.02230 0.00487 -0.01092 ang. mom. [amu A/ps] : 31353.85817 77085.89896 249880.81207 kin. ener. [Kcal/mol] : 0.27473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17323 3.66855 -12.36626 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)=-4829.095 E(kin)=10807.174 temperature=504.960 | | Etotal =-15636.269 grad(E)=33.132 E(BOND)=3058.858 E(ANGL)=2367.943 | | E(DIHE)=1122.023 E(IMPR)=217.594 E(VDW )=773.654 E(ELEC)=-23268.089 | | E(HARM)=0.000 E(CDIH)=20.512 E(NCS )=0.000 E(NOE )=71.235 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-220.647 E(kin)=10433.617 temperature=487.506 | | Etotal =-10654.264 grad(E)=39.441 E(BOND)=4172.533 E(ANGL)=2898.772 | | E(DIHE)=1135.592 E(IMPR)=257.587 E(VDW )=574.190 E(ELEC)=-22510.649 | | E(HARM)=2714.206 E(CDIH)=31.785 E(NCS )=0.000 E(NOE )=71.720 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2264.104 E(kin)=9940.616 temperature=464.470 | | Etotal =-12204.720 grad(E)=37.248 E(BOND)=3661.066 E(ANGL)=2760.603 | | E(DIHE)=1130.194 E(IMPR)=223.383 E(VDW )=726.752 E(ELEC)=-22893.531 | | E(HARM)=2085.473 E(CDIH)=20.234 E(NCS )=0.000 E(NOE )=81.107 | | 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)=1579.964 E(kin)=377.230 temperature=17.626 | | Etotal =1447.933 grad(E)=1.580 E(BOND)=262.454 E(ANGL)=198.780 | | E(DIHE)=4.670 E(IMPR)=18.767 E(VDW )=135.563 E(ELEC)=286.494 | | E(HARM)=908.409 E(CDIH)=5.883 E(NCS )=0.000 E(NOE )=7.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-318.618 E(kin)=10585.342 temperature=494.595 | | Etotal =-10903.960 grad(E)=39.654 E(BOND)=4082.355 E(ANGL)=3116.536 | | E(DIHE)=1132.789 E(IMPR)=240.529 E(VDW )=745.418 E(ELEC)=-22778.634 | | E(HARM)=2459.903 E(CDIH)=14.537 E(NCS )=0.000 E(NOE )=82.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-247.591 E(kin)=10721.819 temperature=500.972 | | Etotal =-10969.410 grad(E)=39.120 E(BOND)=3979.484 E(ANGL)=3004.044 | | E(DIHE)=1134.784 E(IMPR)=248.751 E(VDW )=619.650 E(ELEC)=-22502.341 | | E(HARM)=2442.943 E(CDIH)=24.304 E(NCS )=0.000 E(NOE )=78.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.349 E(kin)=116.551 temperature=5.446 | | Etotal =139.411 grad(E)=0.474 E(BOND)=119.559 E(ANGL)=82.286 | | E(DIHE)=6.666 E(IMPR)=8.418 E(VDW )=56.537 E(ELEC)=122.028 | | E(HARM)=95.240 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=4.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1255.847 E(kin)=10331.218 temperature=482.721 | | Etotal =-11587.065 grad(E)=38.184 E(BOND)=3820.275 E(ANGL)=2882.323 | | E(DIHE)=1132.489 E(IMPR)=236.067 E(VDW )=673.201 E(ELEC)=-22697.936 | | E(HARM)=2264.208 E(CDIH)=22.269 E(NCS )=0.000 E(NOE )=80.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1506.139 E(kin)=480.118 temperature=22.433 | | Etotal =1199.779 grad(E)=1.496 E(BOND)=258.719 E(ANGL)=194.828 | | E(DIHE)=6.196 E(IMPR)=19.298 E(VDW )=116.853 E(ELEC)=294.520 | | E(HARM)=670.138 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=6.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 772200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-489.187 E(kin)=10637.352 temperature=497.025 | | Etotal =-11126.539 grad(E)=38.844 E(BOND)=3931.098 E(ANGL)=2948.247 | | E(DIHE)=1133.395 E(IMPR)=239.706 E(VDW )=623.575 E(ELEC)=-22470.451 | | E(HARM)=2368.181 E(CDIH)=21.662 E(NCS )=0.000 E(NOE )=78.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-439.209 E(kin)=10728.894 temperature=501.302 | | Etotal =-11168.103 grad(E)=38.861 E(BOND)=3936.559 E(ANGL)=2936.392 | | E(DIHE)=1129.613 E(IMPR)=236.719 E(VDW )=772.740 E(ELEC)=-22705.503 | | E(HARM)=2413.795 E(CDIH)=21.631 E(NCS )=0.000 E(NOE )=89.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.736 E(kin)=82.458 temperature=3.853 | | Etotal =79.663 grad(E)=0.400 E(BOND)=87.859 E(ANGL)=67.677 | | E(DIHE)=9.212 E(IMPR)=8.199 E(VDW )=64.338 E(ELEC)=93.479 | | E(HARM)=32.894 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=6.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-983.635 E(kin)=10463.777 temperature=488.915 | | Etotal =-11447.411 grad(E)=38.409 E(BOND)=3859.036 E(ANGL)=2900.346 | | E(DIHE)=1131.530 E(IMPR)=236.284 E(VDW )=706.381 E(ELEC)=-22700.459 | | E(HARM)=2314.070 E(CDIH)=22.056 E(NCS )=0.000 E(NOE )=83.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1288.951 E(kin)=437.133 temperature=20.425 | | Etotal =1000.384 grad(E)=1.283 E(BOND)=224.057 E(ANGL)=165.776 | | E(DIHE)=7.465 E(IMPR)=16.455 E(VDW )=112.626 E(ELEC)=246.482 | | E(HARM)=552.017 E(CDIH)=5.582 E(NCS )=0.000 E(NOE )=7.983 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-386.468 E(kin)=11055.623 temperature=516.568 | | Etotal =-11442.091 grad(E)=37.658 E(BOND)=3750.104 E(ANGL)=2849.070 | | E(DIHE)=1131.631 E(IMPR)=248.463 E(VDW )=666.729 E(ELEC)=-22530.675 | | E(HARM)=2339.761 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=89.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-369.092 E(kin)=10693.152 temperature=499.632 | | Etotal =-11062.245 grad(E)=38.796 E(BOND)=3920.733 E(ANGL)=2992.035 | | E(DIHE)=1129.480 E(IMPR)=249.929 E(VDW )=643.882 E(ELEC)=-22499.407 | | E(HARM)=2393.914 E(CDIH)=23.584 E(NCS )=0.000 E(NOE )=83.606 | | 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)=49.670 E(kin)=107.416 temperature=5.019 | | Etotal =108.394 grad(E)=0.479 E(BOND)=111.558 E(ANGL)=66.171 | | E(DIHE)=1.757 E(IMPR)=9.653 E(VDW )=24.266 E(ELEC)=89.709 | | E(HARM)=21.674 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=6.420 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-829.999 E(kin)=10521.121 temperature=491.594 | | Etotal =-11351.120 grad(E)=38.506 E(BOND)=3874.461 E(ANGL)=2923.268 | | E(DIHE)=1131.018 E(IMPR)=239.695 E(VDW )=690.756 E(ELEC)=-22650.196 | | E(HARM)=2334.031 E(CDIH)=22.438 E(NCS )=0.000 E(NOE )=83.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1147.813 E(kin)=395.049 temperature=18.458 | | Etotal =883.929 grad(E)=1.149 E(BOND)=203.657 E(ANGL)=152.585 | | E(DIHE)=6.584 E(IMPR)=16.164 E(VDW )=101.947 E(ELEC)=234.853 | | E(HARM)=479.432 E(CDIH)=5.356 E(NCS )=0.000 E(NOE )=7.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.05710 0.00690 -0.03044 ang. mom. [amu A/ps] :-153719.64676 72279.39541 10265.29966 kin. ener. [Kcal/mol] : 1.81678 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: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7180 SELRPN: 0 atoms have been selected out of 7180 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : 0.03238 -0.02925 0.03296 ang. mom. [amu A/ps] : 240950.42090 535341.84243 255548.35113 kin. ener. [Kcal/mol] : 1.28267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 20704 exclusions, 7575 interactions(1-4) and 13129 GB exclusions NBONDS: found 771237 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)=-926.761 E(kin)=10591.828 temperature=494.898 | | Etotal =-11518.590 grad(E)=37.136 E(BOND)=3750.104 E(ANGL)=2849.070 | | E(DIHE)=3394.892 E(IMPR)=248.463 E(VDW )=666.729 E(ELEC)=-22530.675 | | E(HARM)=0.000 E(CDIH)=13.594 E(NCS )=0.000 E(NOE )=89.233 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 771025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-458.642 E(kin)=10780.608 temperature=503.719 | | Etotal =-11239.250 grad(E)=37.600 E(BOND)=3710.260 E(ANGL)=3121.204 | | E(DIHE)=3001.712 E(IMPR)=284.491 E(VDW )=483.542 E(ELEC)=-22020.723 | | E(HARM)=0.000 E(CDIH)=24.760 E(NCS )=0.000 E(NOE )=155.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-556.080 E(kin)=10648.764 temperature=497.558 | | Etotal =-11204.844 grad(E)=37.566 E(BOND)=3756.108 E(ANGL)=3119.755 | | E(DIHE)=3162.101 E(IMPR)=265.143 E(VDW )=727.643 E(ELEC)=-22364.408 | | E(HARM)=0.000 E(CDIH)=28.434 E(NCS )=0.000 E(NOE )=100.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=198.454 E(kin)=139.328 temperature=6.510 | | Etotal =198.012 grad(E)=0.321 E(BOND)=96.314 E(ANGL)=109.298 | | E(DIHE)=114.592 E(IMPR)=9.229 E(VDW )=119.298 E(ELEC)=197.534 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=21.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 771576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 772156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 773108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-726.874 E(kin)=10636.660 temperature=496.993 | | Etotal =-11363.533 grad(E)=37.584 E(BOND)=3663.627 E(ANGL)=3305.648 | | E(DIHE)=2892.874 E(IMPR)=300.419 E(VDW )=326.351 E(ELEC)=-22010.844 | | E(HARM)=0.000 E(CDIH)=26.983 E(NCS )=0.000 E(NOE )=131.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-610.904 E(kin)=10731.635 temperature=501.430 | | Etotal =-11342.540 grad(E)=37.448 E(BOND)=3705.576 E(ANGL)=3221.009 | | E(DIHE)=2914.711 E(IMPR)=292.427 E(VDW )=329.810 E(ELEC)=-21962.477 | | E(HARM)=0.000 E(CDIH)=29.956 E(NCS )=0.000 E(NOE )=126.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.640 E(kin)=81.025 temperature=3.786 | | Etotal =103.270 grad(E)=0.222 E(BOND)=80.476 E(ANGL)=48.703 | | E(DIHE)=33.462 E(IMPR)=5.934 E(VDW )=46.689 E(ELEC)=57.488 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=12.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-583.492 E(kin)=10690.200 temperature=499.494 | | Etotal =-11273.692 grad(E)=37.507 E(BOND)=3730.842 E(ANGL)=3170.382 | | E(DIHE)=3038.406 E(IMPR)=278.785 E(VDW )=528.727 E(ELEC)=-22163.443 | | E(HARM)=0.000 E(CDIH)=29.195 E(NCS )=0.000 E(NOE )=113.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.671 E(kin)=121.266 temperature=5.666 | | Etotal =172.269 grad(E)=0.282 E(BOND)=92.275 E(ANGL)=98.601 | | E(DIHE)=149.753 E(IMPR)=15.694 E(VDW )=218.572 E(ELEC)=248.091 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=21.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1132.220 E(kin)=10759.384 temperature=502.727 | | Etotal =-11891.605 grad(E)=37.074 E(BOND)=3563.877 E(ANGL)=3232.646 | | E(DIHE)=2824.637 E(IMPR)=293.404 E(VDW )=358.043 E(ELEC)=-22317.917 | | E(HARM)=0.000 E(CDIH)=25.090 E(NCS )=0.000 E(NOE )=128.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-928.256 E(kin)=10753.729 temperature=502.463 | | Etotal =-11681.985 grad(E)=37.153 E(BOND)=3668.531 E(ANGL)=3258.763 | | E(DIHE)=2840.606 E(IMPR)=299.081 E(VDW )=352.779 E(ELEC)=-22256.929 | | E(HARM)=0.000 E(CDIH)=28.796 E(NCS )=0.000 E(NOE )=126.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.587 E(kin)=80.686 temperature=3.770 | | Etotal =163.793 grad(E)=0.299 E(BOND)=87.746 E(ANGL)=36.387 | | E(DIHE)=18.884 E(IMPR)=6.917 E(VDW )=26.468 E(ELEC)=104.095 | | E(HARM)=0.000 E(CDIH)=6.234 E(NCS )=0.000 E(NOE )=4.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-698.413 E(kin)=10711.376 temperature=500.484 | | Etotal =-11409.789 grad(E)=37.389 E(BOND)=3710.071 E(ANGL)=3199.842 | | E(DIHE)=2972.473 E(IMPR)=285.550 E(VDW )=470.077 E(ELEC)=-22194.605 | | E(HARM)=0.000 E(CDIH)=29.062 E(NCS )=0.000 E(NOE )=117.739 | | 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 150 steps ----------------------- | E(kin)+E(total)=221.861 E(kin)=113.449 temperature=5.301 | | Etotal =256.461 grad(E)=0.333 E(BOND)=95.424 E(ANGL)=93.052 | | E(DIHE)=154.156 E(IMPR)=16.483 E(VDW )=197.388 E(ELEC)=215.840 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=19.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1417.196 E(kin)=10712.791 temperature=500.550 | | Etotal =-12129.987 grad(E)=36.575 E(BOND)=3614.873 E(ANGL)=3188.597 | | E(DIHE)=2819.607 E(IMPR)=321.119 E(VDW )=456.705 E(ELEC)=-22700.856 | | E(HARM)=0.000 E(CDIH)=33.977 E(NCS )=0.000 E(NOE )=135.991 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1325.139 E(kin)=10733.625 temperature=501.523 | | Etotal =-12058.763 grad(E)=36.796 E(BOND)=3603.807 E(ANGL)=3235.523 | | E(DIHE)=2818.085 E(IMPR)=298.233 E(VDW )=415.655 E(ELEC)=-22578.816 | | E(HARM)=0.000 E(CDIH)=26.754 E(NCS )=0.000 E(NOE )=121.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.438 E(kin)=70.414 temperature=3.290 | | Etotal =106.891 grad(E)=0.242 E(BOND)=75.949 E(ANGL)=46.894 | | E(DIHE)=7.578 E(IMPR)=10.615 E(VDW )=40.629 E(ELEC)=104.817 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=6.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-855.095 E(kin)=10716.938 temperature=500.744 | | Etotal =-11572.033 grad(E)=37.241 E(BOND)=3683.505 E(ANGL)=3208.762 | | E(DIHE)=2933.876 E(IMPR)=288.721 E(VDW )=456.472 E(ELEC)=-22290.657 | | E(HARM)=0.000 E(CDIH)=28.485 E(NCS )=0.000 E(NOE )=118.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=336.282 E(kin)=104.811 temperature=4.897 | | Etotal =362.153 grad(E)=0.405 E(BOND)=101.925 E(ANGL)=85.337 | | E(DIHE)=149.353 E(IMPR)=16.189 E(VDW )=173.751 E(ELEC)=255.666 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=16.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 796700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799308 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1652.340 E(kin)=10696.482 temperature=499.788 | | Etotal =-12348.822 grad(E)=36.073 E(BOND)=3583.460 E(ANGL)=3229.950 | | E(DIHE)=2745.253 E(IMPR)=314.217 E(VDW )=470.236 E(ELEC)=-22848.712 | | E(HARM)=0.000 E(CDIH)=27.077 E(NCS )=0.000 E(NOE )=129.700 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1511.665 E(kin)=10728.277 temperature=501.273 | | Etotal =-12239.942 grad(E)=36.600 E(BOND)=3577.431 E(ANGL)=3270.788 | | E(DIHE)=2776.936 E(IMPR)=313.742 E(VDW )=488.327 E(ELEC)=-22822.770 | | E(HARM)=0.000 E(CDIH)=27.133 E(NCS )=0.000 E(NOE )=128.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=98.126 E(kin)=59.733 temperature=2.791 | | Etotal =116.372 grad(E)=0.256 E(BOND)=69.925 E(ANGL)=37.229 | | E(DIHE)=29.119 E(IMPR)=14.261 E(VDW )=25.422 E(ELEC)=75.317 | | E(HARM)=0.000 E(CDIH)=5.676 E(NCS )=0.000 E(NOE )=6.230 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-986.409 E(kin)=10719.206 temperature=500.850 | | Etotal =-11705.615 grad(E)=37.112 E(BOND)=3662.291 E(ANGL)=3221.168 | | E(DIHE)=2902.488 E(IMPR)=293.725 E(VDW )=462.843 E(ELEC)=-22397.080 | | E(HARM)=0.000 E(CDIH)=28.214 E(NCS )=0.000 E(NOE )=120.737 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=401.706 E(kin)=97.583 temperature=4.560 | | Etotal =423.094 grad(E)=0.458 E(BOND)=105.305 E(ANGL)=81.968 | | E(DIHE)=148.174 E(IMPR)=18.722 E(VDW )=156.343 E(ELEC)=314.213 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=15.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 801483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 807111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 810021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 812942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1789.462 E(kin)=10683.663 temperature=499.189 | | Etotal =-12473.125 grad(E)=36.218 E(BOND)=3645.038 E(ANGL)=3165.496 | | E(DIHE)=2760.385 E(IMPR)=310.105 E(VDW )=442.484 E(ELEC)=-22925.874 | | E(HARM)=0.000 E(CDIH)=32.758 E(NCS )=0.000 E(NOE )=96.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1680.839 E(kin)=10718.364 temperature=500.810 | | Etotal =-12399.203 grad(E)=36.432 E(BOND)=3546.909 E(ANGL)=3258.121 | | E(DIHE)=2752.114 E(IMPR)=323.598 E(VDW )=486.387 E(ELEC)=-22916.355 | | E(HARM)=0.000 E(CDIH)=29.259 E(NCS )=0.000 E(NOE )=120.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.930 E(kin)=59.831 temperature=2.796 | | Etotal =84.041 grad(E)=0.366 E(BOND)=67.145 E(ANGL)=37.602 | | E(DIHE)=12.504 E(IMPR)=9.763 E(VDW )=32.327 E(ELEC)=50.737 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=11.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1102.147 E(kin)=10719.066 temperature=500.843 | | Etotal =-11821.213 grad(E)=36.999 E(BOND)=3643.060 E(ANGL)=3227.327 | | E(DIHE)=2877.426 E(IMPR)=298.704 E(VDW )=466.767 E(ELEC)=-22483.626 | | E(HARM)=0.000 E(CDIH)=28.389 E(NCS )=0.000 E(NOE )=120.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=449.258 E(kin)=92.369 temperature=4.316 | | Etotal =466.010 grad(E)=0.511 E(BOND)=108.818 E(ANGL)=77.616 | | E(DIHE)=146.502 E(IMPR)=20.783 E(VDW )=143.598 E(ELEC)=346.634 | | E(HARM)=0.000 E(CDIH)=5.699 E(NCS )=0.000 E(NOE )=15.265 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 815612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 823714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 826200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2047.791 E(kin)=10785.376 temperature=503.941 | | Etotal =-12833.167 grad(E)=36.039 E(BOND)=3553.702 E(ANGL)=3055.149 | | E(DIHE)=2773.268 E(IMPR)=283.671 E(VDW )=551.975 E(ELEC)=-23200.898 | | E(HARM)=0.000 E(CDIH)=22.078 E(NCS )=0.000 E(NOE )=127.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1917.599 E(kin)=10734.671 temperature=501.572 | | Etotal =-12652.270 grad(E)=36.334 E(BOND)=3529.775 E(ANGL)=3178.772 | | E(DIHE)=2764.790 E(IMPR)=309.851 E(VDW )=511.909 E(ELEC)=-23084.681 | | E(HARM)=0.000 E(CDIH)=26.580 E(NCS )=0.000 E(NOE )=110.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.006 E(kin)=55.440 temperature=2.590 | | Etotal =114.644 grad(E)=0.313 E(BOND)=57.957 E(ANGL)=48.804 | | E(DIHE)=9.305 E(IMPR)=8.491 E(VDW )=38.129 E(ELEC)=107.887 | | E(HARM)=0.000 E(CDIH)=6.636 E(NCS )=0.000 E(NOE )=11.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1218.640 E(kin)=10721.295 temperature=500.947 | | Etotal =-11939.935 grad(E)=36.904 E(BOND)=3626.877 E(ANGL)=3220.390 | | E(DIHE)=2861.335 E(IMPR)=300.296 E(VDW )=473.216 E(ELEC)=-22569.491 | | E(HARM)=0.000 E(CDIH)=28.130 E(NCS )=0.000 E(NOE )=119.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=505.876 E(kin)=88.216 temperature=4.122 | | Etotal =522.101 grad(E)=0.540 E(BOND)=110.458 E(ANGL)=76.109 | | E(DIHE)=141.289 E(IMPR)=19.893 E(VDW )=134.655 E(ELEC)=385.862 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=15.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 828754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2254.293 E(kin)=10712.417 temperature=500.532 | | Etotal =-12966.710 grad(E)=36.172 E(BOND)=3510.135 E(ANGL)=3115.548 | | E(DIHE)=2781.752 E(IMPR)=316.268 E(VDW )=552.287 E(ELEC)=-23405.838 | | E(HARM)=0.000 E(CDIH)=32.948 E(NCS )=0.000 E(NOE )=130.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2130.694 E(kin)=10725.880 temperature=501.161 | | Etotal =-12856.574 grad(E)=36.229 E(BOND)=3501.774 E(ANGL)=3132.418 | | E(DIHE)=2793.270 E(IMPR)=320.817 E(VDW )=504.594 E(ELEC)=-23258.129 | | E(HARM)=0.000 E(CDIH)=28.516 E(NCS )=0.000 E(NOE )=120.166 | | 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 50 steps ----------------------- | E(kin)+E(total)=71.770 E(kin)=60.844 temperature=2.843 | | Etotal =98.728 grad(E)=0.309 E(BOND)=67.924 E(ANGL)=54.460 | | E(DIHE)=11.150 E(IMPR)=19.059 E(VDW )=26.931 E(ELEC)=98.093 | | E(HARM)=0.000 E(CDIH)=5.970 E(NCS )=0.000 E(NOE )=11.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1332.647 E(kin)=10721.868 temperature=500.974 | | Etotal =-12054.515 grad(E)=36.820 E(BOND)=3611.239 E(ANGL)=3209.394 | | E(DIHE)=2852.827 E(IMPR)=302.862 E(VDW )=477.138 E(ELEC)=-22655.571 | | E(HARM)=0.000 E(CDIH)=28.178 E(NCS )=0.000 E(NOE )=119.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=561.736 E(kin)=85.290 temperature=3.985 | | Etotal =575.877 grad(E)=0.563 E(BOND)=113.861 E(ANGL)=79.282 | | E(DIHE)=134.125 E(IMPR)=20.922 E(VDW )=126.743 E(ELEC)=428.193 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=14.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 839738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 842324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 844500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 846592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848901 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2341.624 E(kin)=10728.294 temperature=501.274 | | Etotal =-13069.918 grad(E)=36.308 E(BOND)=3519.632 E(ANGL)=3170.495 | | E(DIHE)=2754.276 E(IMPR)=325.933 E(VDW )=402.862 E(ELEC)=-23390.332 | | E(HARM)=0.000 E(CDIH)=26.723 E(NCS )=0.000 E(NOE )=120.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2269.883 E(kin)=10713.019 temperature=500.561 | | Etotal =-12982.903 grad(E)=36.109 E(BOND)=3494.766 E(ANGL)=3169.612 | | E(DIHE)=2772.433 E(IMPR)=327.416 E(VDW )=467.531 E(ELEC)=-23364.087 | | E(HARM)=0.000 E(CDIH)=27.904 E(NCS )=0.000 E(NOE )=121.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.872 E(kin)=57.273 temperature=2.676 | | Etotal =76.839 grad(E)=0.319 E(BOND)=65.851 E(ANGL)=58.772 | | E(DIHE)=12.918 E(IMPR)=7.721 E(VDW )=32.722 E(ELEC)=47.003 | | E(HARM)=0.000 E(CDIH)=6.291 E(NCS )=0.000 E(NOE )=7.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1436.784 E(kin)=10720.885 temperature=500.928 | | Etotal =-12157.669 grad(E)=36.741 E(BOND)=3598.297 E(ANGL)=3204.973 | | E(DIHE)=2843.894 E(IMPR)=305.590 E(VDW )=476.071 E(ELEC)=-22734.295 | | E(HARM)=0.000 E(CDIH)=28.148 E(NCS )=0.000 E(NOE )=119.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=606.175 E(kin)=82.694 temperature=3.864 | | Etotal =616.902 grad(E)=0.586 E(BOND)=115.523 E(ANGL)=78.278 | | E(DIHE)=129.026 E(IMPR)=21.337 E(VDW )=120.029 E(ELEC)=461.305 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=14.208 | | 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 851266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 855963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 858364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 861143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2263.631 E(kin)=10644.145 temperature=497.342 | | Etotal =-12907.776 grad(E)=36.546 E(BOND)=3588.656 E(ANGL)=3152.066 | | E(DIHE)=2755.263 E(IMPR)=322.325 E(VDW )=399.635 E(ELEC)=-23264.496 | | E(HARM)=0.000 E(CDIH)=36.072 E(NCS )=0.000 E(NOE )=102.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2335.081 E(kin)=10691.450 temperature=499.553 | | Etotal =-13026.531 grad(E)=36.083 E(BOND)=3484.511 E(ANGL)=3151.923 | | E(DIHE)=2764.252 E(IMPR)=324.588 E(VDW )=393.634 E(ELEC)=-23277.421 | | E(HARM)=0.000 E(CDIH)=26.616 E(NCS )=0.000 E(NOE )=105.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.304 E(kin)=65.440 temperature=3.058 | | Etotal =81.613 grad(E)=0.330 E(BOND)=65.659 E(ANGL)=50.037 | | E(DIHE)=10.683 E(IMPR)=8.975 E(VDW )=27.733 E(ELEC)=71.453 | | E(HARM)=0.000 E(CDIH)=6.921 E(NCS )=0.000 E(NOE )=8.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1526.614 E(kin)=10717.941 temperature=500.790 | | Etotal =-12244.555 grad(E)=36.675 E(BOND)=3586.919 E(ANGL)=3199.668 | | E(DIHE)=2835.930 E(IMPR)=307.490 E(VDW )=467.827 E(ELEC)=-22788.607 | | E(HARM)=0.000 E(CDIH)=27.995 E(NCS )=0.000 E(NOE )=118.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=635.235 E(kin)=81.613 temperature=3.813 | | Etotal =641.187 grad(E)=0.599 E(BOND)=116.651 E(ANGL)=77.578 | | E(DIHE)=124.760 E(IMPR)=21.220 E(VDW )=116.854 E(ELEC)=467.527 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=14.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 864183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 870139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 872789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2532.794 E(kin)=10645.921 temperature=497.425 | | Etotal =-13178.716 grad(E)=36.158 E(BOND)=3488.127 E(ANGL)=3151.958 | | E(DIHE)=2695.084 E(IMPR)=308.269 E(VDW )=453.479 E(ELEC)=-23390.046 | | E(HARM)=0.000 E(CDIH)=30.034 E(NCS )=0.000 E(NOE )=84.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2408.756 E(kin)=10731.951 temperature=501.445 | | Etotal =-13140.707 grad(E)=36.071 E(BOND)=3482.321 E(ANGL)=3123.893 | | E(DIHE)=2744.044 E(IMPR)=310.551 E(VDW )=426.038 E(ELEC)=-23370.088 | | E(HARM)=0.000 E(CDIH)=29.515 E(NCS )=0.000 E(NOE )=113.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.931 E(kin)=67.989 temperature=3.177 | | Etotal =116.878 grad(E)=0.260 E(BOND)=61.471 E(ANGL)=54.081 | | E(DIHE)=21.989 E(IMPR)=7.113 E(VDW )=14.553 E(ELEC)=74.495 | | E(HARM)=0.000 E(CDIH)=8.135 E(NCS )=0.000 E(NOE )=15.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1606.809 E(kin)=10719.215 temperature=500.850 | | Etotal =-12326.024 grad(E)=36.620 E(BOND)=3577.410 E(ANGL)=3192.780 | | E(DIHE)=2827.577 E(IMPR)=307.768 E(VDW )=464.028 E(ELEC)=-22841.469 | | E(HARM)=0.000 E(CDIH)=28.133 E(NCS )=0.000 E(NOE )=117.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=657.369 E(kin)=80.571 temperature=3.765 | | Etotal =664.348 grad(E)=0.602 E(BOND)=116.696 E(ANGL)=78.814 | | E(DIHE)=122.032 E(IMPR)=20.365 E(VDW )=112.148 E(ELEC)=476.612 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=14.516 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 875637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 880893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 886667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2543.878 E(kin)=10709.354 temperature=500.389 | | Etotal =-13253.233 grad(E)=36.043 E(BOND)=3452.258 E(ANGL)=3105.713 | | E(DIHE)=2663.023 E(IMPR)=309.694 E(VDW )=352.101 E(ELEC)=-23282.693 | | E(HARM)=0.000 E(CDIH)=26.050 E(NCS )=0.000 E(NOE )=120.622 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2553.523 E(kin)=10704.064 temperature=500.142 | | Etotal =-13257.587 grad(E)=36.010 E(BOND)=3461.323 E(ANGL)=3126.118 | | E(DIHE)=2677.457 E(IMPR)=316.564 E(VDW )=440.988 E(ELEC)=-23418.958 | | E(HARM)=0.000 E(CDIH)=28.794 E(NCS )=0.000 E(NOE )=110.127 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.425 E(kin)=41.448 temperature=1.937 | | Etotal =53.228 grad(E)=0.120 E(BOND)=51.939 E(ANGL)=35.588 | | E(DIHE)=11.194 E(IMPR)=6.962 E(VDW )=67.275 E(ELEC)=67.469 | | E(HARM)=0.000 E(CDIH)=6.414 E(NCS )=0.000 E(NOE )=13.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1685.702 E(kin)=10717.952 temperature=500.791 | | Etotal =-12403.654 grad(E)=36.569 E(BOND)=3567.736 E(ANGL)=3187.225 | | E(DIHE)=2815.067 E(IMPR)=308.501 E(VDW )=462.108 E(ELEC)=-22889.593 | | E(HARM)=0.000 E(CDIH)=28.188 E(NCS )=0.000 E(NOE )=117.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=681.706 E(kin)=78.175 temperature=3.653 | | Etotal =686.371 grad(E)=0.602 E(BOND)=117.207 E(ANGL)=78.352 | | E(DIHE)=124.027 E(IMPR)=19.751 E(VDW )=109.301 E(ELEC)=483.822 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=14.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 889127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2551.719 E(kin)=10741.826 temperature=501.906 | | Etotal =-13293.545 grad(E)=36.081 E(BOND)=3519.025 E(ANGL)=3119.375 | | E(DIHE)=2689.771 E(IMPR)=326.221 E(VDW )=512.934 E(ELEC)=-23595.021 | | E(HARM)=0.000 E(CDIH)=33.592 E(NCS )=0.000 E(NOE )=100.557 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2563.847 E(kin)=10703.672 temperature=500.124 | | Etotal =-13267.519 grad(E)=35.979 E(BOND)=3456.478 E(ANGL)=3128.720 | | E(DIHE)=2696.529 E(IMPR)=319.378 E(VDW )=484.761 E(ELEC)=-23483.171 | | E(HARM)=0.000 E(CDIH)=29.975 E(NCS )=0.000 E(NOE )=99.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.577 E(kin)=40.278 temperature=1.882 | | Etotal =43.470 grad(E)=0.136 E(BOND)=49.409 E(ANGL)=27.994 | | E(DIHE)=23.380 E(IMPR)=9.194 E(VDW )=52.117 E(ELEC)=87.123 | | E(HARM)=0.000 E(CDIH)=6.251 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1753.251 E(kin)=10716.854 temperature=500.740 | | Etotal =-12470.105 grad(E)=36.524 E(BOND)=3559.178 E(ANGL)=3182.724 | | E(DIHE)=2805.948 E(IMPR)=309.338 E(VDW )=463.850 E(ELEC)=-22935.253 | | E(HARM)=0.000 E(CDIH)=28.325 E(NCS )=0.000 E(NOE )=115.784 | | 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 650 steps ----------------------- | E(kin)+E(total)=695.539 E(kin)=76.030 temperature=3.552 | | Etotal =698.571 grad(E)=0.600 E(BOND)=117.250 E(ANGL)=77.266 | | E(DIHE)=123.447 E(IMPR)=19.365 E(VDW )=106.175 E(ELEC)=491.608 | | E(HARM)=0.000 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=14.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 899889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 904626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 906351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2553.840 E(kin)=10716.351 temperature=500.716 | | Etotal =-13270.191 grad(E)=35.921 E(BOND)=3453.916 E(ANGL)=3077.690 | | E(DIHE)=2697.951 E(IMPR)=319.197 E(VDW )=524.965 E(ELEC)=-23487.487 | | E(HARM)=0.000 E(CDIH)=41.728 E(NCS )=0.000 E(NOE )=101.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2567.463 E(kin)=10699.629 temperature=499.935 | | Etotal =-13267.092 grad(E)=35.993 E(BOND)=3463.480 E(ANGL)=3163.458 | | E(DIHE)=2694.379 E(IMPR)=322.124 E(VDW )=493.978 E(ELEC)=-23540.384 | | E(HARM)=0.000 E(CDIH)=29.700 E(NCS )=0.000 E(NOE )=106.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.553 E(kin)=47.963 temperature=2.241 | | Etotal =55.527 grad(E)=0.223 E(BOND)=44.729 E(ANGL)=35.703 | | E(DIHE)=8.677 E(IMPR)=9.324 E(VDW )=17.623 E(ELEC)=54.149 | | E(HARM)=0.000 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=6.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1811.409 E(kin)=10715.624 temperature=500.682 | | Etotal =-12527.033 grad(E)=36.486 E(BOND)=3552.342 E(ANGL)=3181.348 | | E(DIHE)=2797.979 E(IMPR)=310.251 E(VDW )=466.002 E(ELEC)=-22978.477 | | E(HARM)=0.000 E(CDIH)=28.424 E(NCS )=0.000 E(NOE )=115.098 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=702.325 E(kin)=74.509 temperature=3.481 | | Etotal =703.913 grad(E)=0.597 E(BOND)=116.258 E(ANGL)=75.228 | | E(DIHE)=122.400 E(IMPR)=19.112 E(VDW )=102.715 E(ELEC)=498.912 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=14.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 909767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 912971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2621.485 E(kin)=10745.740 temperature=502.089 | | Etotal =-13367.225 grad(E)=35.833 E(BOND)=3459.792 E(ANGL)=3088.962 | | E(DIHE)=2647.256 E(IMPR)=315.830 E(VDW )=491.678 E(ELEC)=-23525.065 | | E(HARM)=0.000 E(CDIH)=34.777 E(NCS )=0.000 E(NOE )=119.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2572.449 E(kin)=10710.230 temperature=500.430 | | Etotal =-13282.679 grad(E)=36.016 E(BOND)=3465.468 E(ANGL)=3168.271 | | E(DIHE)=2671.189 E(IMPR)=330.091 E(VDW )=526.695 E(ELEC)=-23582.849 | | E(HARM)=0.000 E(CDIH)=31.338 E(NCS )=0.000 E(NOE )=107.118 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.871 E(kin)=56.718 temperature=2.650 | | Etotal =81.087 grad(E)=0.193 E(BOND)=46.575 E(ANGL)=50.871 | | E(DIHE)=20.680 E(IMPR)=9.985 E(VDW )=16.173 E(ELEC)=69.644 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=10.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1862.145 E(kin)=10715.264 temperature=500.665 | | Etotal =-12577.409 grad(E)=36.455 E(BOND)=3546.551 E(ANGL)=3180.476 | | E(DIHE)=2789.526 E(IMPR)=311.574 E(VDW )=470.049 E(ELEC)=-23018.768 | | E(HARM)=0.000 E(CDIH)=28.618 E(NCS )=0.000 E(NOE )=114.566 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=704.742 E(kin)=73.470 temperature=3.433 | | Etotal =705.995 grad(E)=0.591 E(BOND)=115.017 E(ANGL)=73.927 | | E(DIHE)=122.522 E(IMPR)=19.289 E(VDW )=100.467 E(ELEC)=505.341 | | E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=14.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 915977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2835.060 E(kin)=10676.266 temperature=498.843 | | Etotal =-13511.326 grad(E)=35.839 E(BOND)=3385.893 E(ANGL)=3151.212 | | E(DIHE)=2697.546 E(IMPR)=290.892 E(VDW )=357.288 E(ELEC)=-23534.032 | | E(HARM)=0.000 E(CDIH)=29.348 E(NCS )=0.000 E(NOE )=110.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2728.045 E(kin)=10726.011 temperature=501.168 | | Etotal =-13454.056 grad(E)=35.829 E(BOND)=3445.368 E(ANGL)=3122.576 | | E(DIHE)=2686.276 E(IMPR)=309.939 E(VDW )=382.917 E(ELEC)=-23539.751 | | E(HARM)=0.000 E(CDIH)=31.599 E(NCS )=0.000 E(NOE )=107.021 | | 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)=64.986 E(kin)=46.378 temperature=2.167 | | Etotal =77.426 grad(E)=0.214 E(BOND)=40.763 E(ANGL)=48.701 | | E(DIHE)=21.075 E(IMPR)=11.862 E(VDW )=38.256 E(ELEC)=28.365 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=10.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1916.264 E(kin)=10715.936 temperature=500.697 | | Etotal =-12632.200 grad(E)=36.415 E(BOND)=3540.227 E(ANGL)=3176.857 | | E(DIHE)=2783.073 E(IMPR)=311.472 E(VDW )=464.603 E(ELEC)=-23051.330 | | E(HARM)=0.000 E(CDIH)=28.804 E(NCS )=0.000 E(NOE )=114.094 | | 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 800 steps ----------------------- | E(kin)+E(total)=714.014 E(kin)=72.122 temperature=3.370 | | Etotal =716.017 grad(E)=0.594 E(BOND)=114.481 E(ANGL)=73.948 | | E(DIHE)=121.350 E(IMPR)=18.915 E(VDW )=99.995 E(ELEC)=505.335 | | E(HARM)=0.000 E(CDIH)=6.480 E(NCS )=0.000 E(NOE )=14.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 921616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2832.320 E(kin)=10775.452 temperature=503.478 | | Etotal =-13607.771 grad(E)=35.604 E(BOND)=3355.848 E(ANGL)=3108.009 | | E(DIHE)=2680.665 E(IMPR)=300.808 E(VDW )=403.776 E(ELEC)=-23583.072 | | E(HARM)=0.000 E(CDIH)=20.430 E(NCS )=0.000 E(NOE )=105.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2774.937 E(kin)=10703.457 temperature=500.114 | | Etotal =-13478.394 grad(E)=35.747 E(BOND)=3417.211 E(ANGL)=3154.567 | | E(DIHE)=2684.592 E(IMPR)=305.903 E(VDW )=351.392 E(ELEC)=-23546.823 | | E(HARM)=0.000 E(CDIH)=28.105 E(NCS )=0.000 E(NOE )=126.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.116 E(kin)=47.690 temperature=2.228 | | Etotal =55.508 grad(E)=0.143 E(BOND)=38.734 E(ANGL)=37.910 | | E(DIHE)=11.461 E(IMPR)=8.697 E(VDW )=50.828 E(ELEC)=72.017 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=13.039 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1966.774 E(kin)=10715.202 temperature=500.662 | | Etotal =-12681.976 grad(E)=36.376 E(BOND)=3532.990 E(ANGL)=3175.546 | | E(DIHE)=2777.280 E(IMPR)=311.144 E(VDW )=457.943 E(ELEC)=-23080.476 | | E(HARM)=0.000 E(CDIH)=28.763 E(NCS )=0.000 E(NOE )=114.833 | | 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 850 steps ----------------------- | E(kin)+E(total)=721.596 E(kin)=70.979 temperature=3.316 | | Etotal =722.736 grad(E)=0.599 E(BOND)=115.157 E(ANGL)=72.517 | | E(DIHE)=120.018 E(IMPR)=18.517 E(VDW )=101.353 E(ELEC)=504.221 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=14.608 | | 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 925210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2778.589 E(kin)=10637.389 temperature=497.027 | | Etotal =-13415.978 grad(E)=35.836 E(BOND)=3403.126 E(ANGL)=3217.851 | | E(DIHE)=2674.482 E(IMPR)=310.841 E(VDW )=376.292 E(ELEC)=-23555.093 | | E(HARM)=0.000 E(CDIH)=33.012 E(NCS )=0.000 E(NOE )=123.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2874.278 E(kin)=10690.709 temperature=499.518 | | Etotal =-13564.987 grad(E)=35.678 E(BOND)=3418.580 E(ANGL)=3141.721 | | E(DIHE)=2684.994 E(IMPR)=308.134 E(VDW )=385.655 E(ELEC)=-23640.317 | | E(HARM)=0.000 E(CDIH)=25.206 E(NCS )=0.000 E(NOE )=111.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.301 E(kin)=51.934 temperature=2.427 | | Etotal =71.241 grad(E)=0.228 E(BOND)=36.464 E(ANGL)=48.292 | | E(DIHE)=10.722 E(IMPR)=6.972 E(VDW )=24.720 E(ELEC)=48.541 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=7.755 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2017.191 E(kin)=10713.841 temperature=500.599 | | Etotal =-12731.032 grad(E)=36.337 E(BOND)=3526.634 E(ANGL)=3173.667 | | E(DIHE)=2772.153 E(IMPR)=310.977 E(VDW )=453.927 E(ELEC)=-23111.579 | | E(HARM)=0.000 E(CDIH)=28.565 E(NCS )=0.000 E(NOE )=114.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=731.479 E(kin)=70.282 temperature=3.284 | | Etotal =731.109 grad(E)=0.606 E(BOND)=115.260 E(ANGL)=71.806 | | E(DIHE)=118.564 E(IMPR)=18.083 E(VDW )=100.049 E(ELEC)=506.647 | | E(HARM)=0.000 E(CDIH)=6.397 E(NCS )=0.000 E(NOE )=14.340 | | 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 928036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2878.044 E(kin)=10670.579 temperature=498.577 | | Etotal =-13548.622 grad(E)=35.579 E(BOND)=3349.128 E(ANGL)=3127.723 | | E(DIHE)=2666.196 E(IMPR)=294.342 E(VDW )=345.475 E(ELEC)=-23498.940 | | E(HARM)=0.000 E(CDIH)=34.831 E(NCS )=0.000 E(NOE )=132.622 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2790.321 E(kin)=10713.067 temperature=500.563 | | Etotal =-13503.388 grad(E)=35.741 E(BOND)=3418.288 E(ANGL)=3146.525 | | E(DIHE)=2671.664 E(IMPR)=316.709 E(VDW )=298.896 E(ELEC)=-23502.362 | | E(HARM)=0.000 E(CDIH)=24.207 E(NCS )=0.000 E(NOE )=122.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.838 E(kin)=54.100 temperature=2.528 | | Etotal =71.501 grad(E)=0.232 E(BOND)=43.807 E(ANGL)=51.443 | | E(DIHE)=5.871 E(IMPR)=16.290 E(VDW )=42.340 E(ELEC)=67.317 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=13.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2057.882 E(kin)=10713.800 temperature=500.597 | | Etotal =-12771.682 grad(E)=36.306 E(BOND)=3520.932 E(ANGL)=3172.239 | | E(DIHE)=2766.864 E(IMPR)=311.278 E(VDW )=445.768 E(ELEC)=-23132.146 | | E(HARM)=0.000 E(CDIH)=28.336 E(NCS )=0.000 E(NOE )=115.047 | | 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 950 steps ----------------------- | E(kin)+E(total)=732.674 E(kin)=69.524 temperature=3.248 | | Etotal =732.394 grad(E)=0.607 E(BOND)=115.205 E(ANGL)=71.139 | | E(DIHE)=117.570 E(IMPR)=18.039 E(VDW )=103.806 E(ELEC)=501.033 | | E(HARM)=0.000 E(CDIH)=6.369 E(NCS )=0.000 E(NOE )=14.386 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 929499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2792.702 E(kin)=10618.599 temperature=496.149 | | Etotal =-13411.301 grad(E)=36.014 E(BOND)=3444.769 E(ANGL)=3205.166 | | E(DIHE)=2678.711 E(IMPR)=327.837 E(VDW )=230.161 E(ELEC)=-23416.585 | | E(HARM)=0.000 E(CDIH)=23.690 E(NCS )=0.000 E(NOE )=94.950 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2820.861 E(kin)=10692.129 temperature=499.584 | | Etotal =-13512.989 grad(E)=35.662 E(BOND)=3415.855 E(ANGL)=3173.150 | | E(DIHE)=2660.921 E(IMPR)=315.690 E(VDW )=276.550 E(ELEC)=-23504.446 | | E(HARM)=0.000 E(CDIH)=27.958 E(NCS )=0.000 E(NOE )=121.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.057 E(kin)=56.693 temperature=2.649 | | Etotal =61.081 grad(E)=0.259 E(BOND)=42.067 E(ANGL)=41.711 | | E(DIHE)=9.210 E(IMPR)=13.140 E(VDW )=66.193 E(ELEC)=77.921 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=17.258 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-2096.031 E(kin)=10712.717 temperature=500.546 | | Etotal =-12808.748 grad(E)=36.274 E(BOND)=3515.678 E(ANGL)=3172.284 | | E(DIHE)=2761.567 E(IMPR)=311.499 E(VDW )=437.307 E(ELEC)=-23150.761 | | E(HARM)=0.000 E(CDIH)=28.317 E(NCS )=0.000 E(NOE )=115.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=733.258 E(kin)=69.101 temperature=3.229 | | Etotal =732.032 grad(E)=0.611 E(BOND)=114.984 E(ANGL)=69.962 | | E(DIHE)=116.915 E(IMPR)=17.852 E(VDW )=108.702 E(ELEC)=495.348 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=14.608 | | 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 930202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2828.037 E(kin)=10714.474 temperature=500.628 | | Etotal =-13542.510 grad(E)=35.688 E(BOND)=3370.670 E(ANGL)=3177.066 | | E(DIHE)=2677.552 E(IMPR)=308.848 E(VDW )=238.020 E(ELEC)=-23439.852 | | E(HARM)=0.000 E(CDIH)=11.634 E(NCS )=0.000 E(NOE )=113.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2744.589 E(kin)=10707.069 temperature=500.282 | | Etotal =-13451.658 grad(E)=35.667 E(BOND)=3422.639 E(ANGL)=3149.509 | | E(DIHE)=2684.016 E(IMPR)=319.325 E(VDW )=264.476 E(ELEC)=-23428.398 | | E(HARM)=0.000 E(CDIH)=26.467 E(NCS )=0.000 E(NOE )=110.306 | | 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)=44.928 E(kin)=54.537 temperature=2.548 | | Etotal =72.568 grad(E)=0.215 E(BOND)=42.547 E(ANGL)=34.188 | | E(DIHE)=7.709 E(IMPR)=11.788 E(VDW )=20.277 E(ELEC)=28.017 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=13.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2126.915 E(kin)=10712.448 temperature=500.534 | | Etotal =-12839.362 grad(E)=36.245 E(BOND)=3511.248 E(ANGL)=3171.200 | | E(DIHE)=2757.874 E(IMPR)=311.872 E(VDW )=429.077 E(ELEC)=-23163.982 | | E(HARM)=0.000 E(CDIH)=28.229 E(NCS )=0.000 E(NOE )=115.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=728.859 E(kin)=68.488 temperature=3.200 | | Etotal =727.564 grad(E)=0.612 E(BOND)=114.327 E(ANGL)=68.854 | | E(DIHE)=115.298 E(IMPR)=17.689 E(VDW )=112.373 E(ELEC)=487.051 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=14.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 929761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929050 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2781.292 E(kin)=10665.666 temperature=498.348 | | Etotal =-13446.958 grad(E)=35.410 E(BOND)=3371.003 E(ANGL)=3178.873 | | E(DIHE)=2685.112 E(IMPR)=313.067 E(VDW )=360.915 E(ELEC)=-23473.451 | | E(HARM)=0.000 E(CDIH)=16.285 E(NCS )=0.000 E(NOE )=101.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2858.964 E(kin)=10692.021 temperature=499.579 | | Etotal =-13550.985 grad(E)=35.563 E(BOND)=3401.260 E(ANGL)=3141.575 | | E(DIHE)=2683.185 E(IMPR)=308.895 E(VDW )=320.749 E(ELEC)=-23541.519 | | E(HARM)=0.000 E(CDIH)=23.878 E(NCS )=0.000 E(NOE )=110.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.307 E(kin)=56.190 temperature=2.625 | | Etotal =67.364 grad(E)=0.211 E(BOND)=48.416 E(ANGL)=53.109 | | E(DIHE)=7.583 E(IMPR)=4.175 E(VDW )=51.453 E(ELEC)=55.866 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=13.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2160.190 E(kin)=10711.519 temperature=500.490 | | Etotal =-12871.709 grad(E)=36.214 E(BOND)=3506.248 E(ANGL)=3169.853 | | E(DIHE)=2754.479 E(IMPR)=311.736 E(VDW )=424.153 E(ELEC)=-23181.143 | | E(HARM)=0.000 E(CDIH)=28.031 E(NCS )=0.000 E(NOE )=114.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=728.270 E(kin)=68.110 temperature=3.182 | | Etotal =726.269 grad(E)=0.616 E(BOND)=114.490 E(ANGL)=68.496 | | E(DIHE)=113.728 E(IMPR)=17.317 E(VDW )=112.620 E(ELEC)=482.454 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=14.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 928753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2743.170 E(kin)=10678.162 temperature=498.932 | | Etotal =-13421.331 grad(E)=35.745 E(BOND)=3409.207 E(ANGL)=3234.886 | | E(DIHE)=2667.587 E(IMPR)=306.500 E(VDW )=311.962 E(ELEC)=-23484.452 | | E(HARM)=0.000 E(CDIH)=22.230 E(NCS )=0.000 E(NOE )=110.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2803.617 E(kin)=10698.191 temperature=499.868 | | Etotal =-13501.809 grad(E)=35.625 E(BOND)=3395.594 E(ANGL)=3188.762 | | E(DIHE)=2684.090 E(IMPR)=312.021 E(VDW )=260.274 E(ELEC)=-23469.823 | | E(HARM)=0.000 E(CDIH)=24.307 E(NCS )=0.000 E(NOE )=102.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.013 E(kin)=47.957 temperature=2.241 | | Etotal =58.850 grad(E)=0.199 E(BOND)=33.261 E(ANGL)=45.533 | | E(DIHE)=10.239 E(IMPR)=7.651 E(VDW )=33.851 E(ELEC)=31.493 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=6.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2188.165 E(kin)=10710.940 temperature=500.463 | | Etotal =-12899.104 grad(E)=36.188 E(BOND)=3501.437 E(ANGL)=3170.675 | | E(DIHE)=2751.419 E(IMPR)=311.749 E(VDW )=417.028 E(ELEC)=-23193.694 | | E(HARM)=0.000 E(CDIH)=27.869 E(NCS )=0.000 E(NOE )=114.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=724.282 E(kin)=67.415 temperature=3.150 | | Etotal =721.938 grad(E)=0.615 E(BOND)=114.435 E(ANGL)=67.769 | | E(DIHE)=112.171 E(IMPR)=17.011 E(VDW )=115.319 E(ELEC)=475.553 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=14.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 927189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2790.051 E(kin)=10701.174 temperature=500.007 | | Etotal =-13491.225 grad(E)=35.585 E(BOND)=3457.787 E(ANGL)=3174.526 | | E(DIHE)=2629.821 E(IMPR)=292.654 E(VDW )=183.132 E(ELEC)=-23376.136 | | E(HARM)=0.000 E(CDIH)=18.472 E(NCS )=0.000 E(NOE )=128.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2754.930 E(kin)=10708.670 temperature=500.357 | | Etotal =-13463.599 grad(E)=35.675 E(BOND)=3403.789 E(ANGL)=3206.317 | | E(DIHE)=2650.117 E(IMPR)=297.254 E(VDW )=220.273 E(ELEC)=-23389.131 | | E(HARM)=0.000 E(CDIH)=25.084 E(NCS )=0.000 E(NOE )=122.698 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.835 E(kin)=46.443 temperature=2.170 | | Etotal =53.937 grad(E)=0.234 E(BOND)=39.656 E(ANGL)=38.676 | | E(DIHE)=9.102 E(IMPR)=8.656 E(VDW )=38.477 E(ELEC)=37.615 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=6.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2211.780 E(kin)=10710.845 temperature=500.459 | | Etotal =-12922.625 grad(E)=36.167 E(BOND)=3497.368 E(ANGL)=3172.160 | | E(DIHE)=2747.198 E(IMPR)=311.145 E(VDW )=408.830 E(ELEC)=-23201.837 | | E(HARM)=0.000 E(CDIH)=27.753 E(NCS )=0.000 E(NOE )=114.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=718.041 E(kin)=66.674 temperature=3.115 | | Etotal =715.768 grad(E)=0.613 E(BOND)=114.000 E(ANGL)=67.189 | | E(DIHE)=111.675 E(IMPR)=16.995 E(VDW )=119.800 E(ELEC)=467.239 | | E(HARM)=0.000 E(CDIH)=6.264 E(NCS )=0.000 E(NOE )=14.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 925381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2766.851 E(kin)=10760.016 temperature=502.756 | | Etotal =-13526.867 grad(E)=35.306 E(BOND)=3335.106 E(ANGL)=3135.732 | | E(DIHE)=2728.003 E(IMPR)=297.792 E(VDW )=93.720 E(ELEC)=-23253.348 | | E(HARM)=0.000 E(CDIH)=30.955 E(NCS )=0.000 E(NOE )=105.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2777.377 E(kin)=10697.712 temperature=499.845 | | Etotal =-13475.088 grad(E)=35.617 E(BOND)=3397.035 E(ANGL)=3176.808 | | E(DIHE)=2683.670 E(IMPR)=290.988 E(VDW )=142.886 E(ELEC)=-23310.743 | | E(HARM)=0.000 E(CDIH)=24.552 E(NCS )=0.000 E(NOE )=119.715 | | 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)=14.419 E(kin)=62.710 temperature=2.930 | | Etotal =65.851 grad(E)=0.369 E(BOND)=59.813 E(ANGL)=50.345 | | E(DIHE)=27.035 E(IMPR)=8.042 E(VDW )=46.572 E(ELEC)=47.286 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=13.318 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2234.404 E(kin)=10710.320 temperature=500.434 | | Etotal =-12944.724 grad(E)=36.145 E(BOND)=3493.355 E(ANGL)=3172.346 | | E(DIHE)=2744.657 E(IMPR)=310.339 E(VDW )=398.192 E(ELEC)=-23206.194 | | E(HARM)=0.000 E(CDIH)=27.625 E(NCS )=0.000 E(NOE )=114.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=712.217 E(kin)=66.570 temperature=3.110 | | Etotal =709.735 grad(E)=0.615 E(BOND)=114.043 E(ANGL)=66.603 | | E(DIHE)=110.257 E(IMPR)=17.189 E(VDW )=128.765 E(ELEC)=458.393 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=14.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 924190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2676.714 E(kin)=10660.612 temperature=498.112 | | Etotal =-13337.326 grad(E)=35.775 E(BOND)=3446.145 E(ANGL)=3263.600 | | E(DIHE)=2679.505 E(IMPR)=312.164 E(VDW )=182.763 E(ELEC)=-23357.623 | | E(HARM)=0.000 E(CDIH)=24.844 E(NCS )=0.000 E(NOE )=111.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2672.592 E(kin)=10689.091 temperature=499.442 | | Etotal =-13361.683 grad(E)=35.723 E(BOND)=3416.382 E(ANGL)=3224.203 | | E(DIHE)=2713.967 E(IMPR)=295.793 E(VDW )=206.633 E(ELEC)=-23354.717 | | E(HARM)=0.000 E(CDIH)=24.497 E(NCS )=0.000 E(NOE )=111.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.780 E(kin)=53.833 temperature=2.515 | | Etotal =52.434 grad(E)=0.217 E(BOND)=44.091 E(ANGL)=42.187 | | E(DIHE)=14.298 E(IMPR)=7.887 E(VDW )=42.159 E(ELEC)=48.907 | | E(HARM)=0.000 E(CDIH)=6.777 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 1300 steps ----------------------------- | E(kin)+E(total)=-2251.257 E(kin)=10709.503 temperature=500.396 | | Etotal =-12960.761 grad(E)=36.129 E(BOND)=3490.395 E(ANGL)=3174.341 | | E(DIHE)=2743.476 E(IMPR)=309.779 E(VDW )=390.824 E(ELEC)=-23211.906 | | E(HARM)=0.000 E(CDIH)=27.505 E(NCS )=0.000 E(NOE )=114.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=703.490 E(kin)=66.251 temperature=3.096 | | Etotal =700.632 grad(E)=0.610 E(BOND)=113.135 E(ANGL)=66.583 | | E(DIHE)=108.314 E(IMPR)=17.156 E(VDW )=131.788 E(ELEC)=450.500 | | E(HARM)=0.000 E(CDIH)=6.353 E(NCS )=0.000 E(NOE )=14.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 924457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2678.856 E(kin)=10757.655 temperature=502.646 | | Etotal =-13436.511 grad(E)=35.591 E(BOND)=3368.117 E(ANGL)=3213.680 | | E(DIHE)=2678.517 E(IMPR)=304.882 E(VDW )=160.711 E(ELEC)=-23311.204 | | E(HARM)=0.000 E(CDIH)=24.028 E(NCS )=0.000 E(NOE )=124.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2700.272 E(kin)=10702.501 temperature=500.069 | | Etotal =-13402.774 grad(E)=35.736 E(BOND)=3414.600 E(ANGL)=3189.603 | | E(DIHE)=2688.539 E(IMPR)=303.710 E(VDW )=128.943 E(ELEC)=-23277.901 | | E(HARM)=0.000 E(CDIH)=26.215 E(NCS )=0.000 E(NOE )=123.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.113 E(kin)=53.565 temperature=2.503 | | Etotal =53.658 grad(E)=0.206 E(BOND)=49.358 E(ANGL)=25.569 | | E(DIHE)=10.992 E(IMPR)=8.262 E(VDW )=56.039 E(ELEC)=63.832 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=6.101 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2267.887 E(kin)=10709.244 temperature=500.384 | | Etotal =-12977.131 grad(E)=36.114 E(BOND)=3487.587 E(ANGL)=3174.906 | | E(DIHE)=2741.442 E(IMPR)=309.554 E(VDW )=381.125 E(ELEC)=-23214.350 | | E(HARM)=0.000 E(CDIH)=27.457 E(NCS )=0.000 E(NOE )=115.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=695.541 E(kin)=65.838 temperature=3.076 | | Etotal =692.661 grad(E)=0.604 E(BOND)=112.341 E(ANGL)=65.587 | | E(DIHE)=106.815 E(IMPR)=16.949 E(VDW )=138.878 E(ELEC)=442.425 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=14.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 924951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2829.503 E(kin)=10616.598 temperature=496.055 | | Etotal =-13446.101 grad(E)=35.979 E(BOND)=3510.248 E(ANGL)=3092.913 | | E(DIHE)=2675.325 E(IMPR)=313.015 E(VDW )=276.261 E(ELEC)=-23462.697 | | E(HARM)=0.000 E(CDIH)=22.117 E(NCS )=0.000 E(NOE )=126.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2817.204 E(kin)=10718.752 temperature=500.828 | | Etotal =-13535.956 grad(E)=35.612 E(BOND)=3396.234 E(ANGL)=3182.149 | | E(DIHE)=2676.141 E(IMPR)=296.105 E(VDW )=174.388 E(ELEC)=-23408.523 | | E(HARM)=0.000 E(CDIH)=28.827 E(NCS )=0.000 E(NOE )=118.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.747 E(kin)=48.698 temperature=2.275 | | Etotal =48.747 grad(E)=0.141 E(BOND)=47.410 E(ANGL)=54.912 | | E(DIHE)=10.391 E(IMPR)=7.210 E(VDW )=49.988 E(ELEC)=50.819 | | E(HARM)=0.000 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=13.034 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2287.506 E(kin)=10709.584 temperature=500.400 | | Etotal =-12997.089 grad(E)=36.096 E(BOND)=3484.325 E(ANGL)=3175.165 | | E(DIHE)=2739.110 E(IMPR)=309.074 E(VDW )=373.741 E(ELEC)=-23221.285 | | E(HARM)=0.000 E(CDIH)=27.506 E(NCS )=0.000 E(NOE )=115.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=690.648 E(kin)=65.328 temperature=3.052 | | Etotal =688.102 grad(E)=0.601 E(BOND)=111.971 E(ANGL)=65.249 | | E(DIHE)=105.606 E(IMPR)=16.884 E(VDW )=141.984 E(ELEC)=436.050 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=14.242 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 926389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2778.333 E(kin)=10739.399 temperature=501.793 | | Etotal =-13517.732 grad(E)=35.375 E(BOND)=3399.085 E(ANGL)=3178.651 | | E(DIHE)=2713.142 E(IMPR)=301.025 E(VDW )=187.993 E(ELEC)=-23409.810 | | E(HARM)=0.000 E(CDIH)=12.625 E(NCS )=0.000 E(NOE )=99.556 | | 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)=-2798.586 E(kin)=10695.176 temperature=499.727 | | Etotal =-13493.762 grad(E)=35.621 E(BOND)=3397.548 E(ANGL)=3190.057 | | E(DIHE)=2705.755 E(IMPR)=309.242 E(VDW )=218.404 E(ELEC)=-23447.608 | | E(HARM)=0.000 E(CDIH)=28.011 E(NCS )=0.000 E(NOE )=104.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.065 E(kin)=39.931 temperature=1.866 | | Etotal =46.501 grad(E)=0.174 E(BOND)=38.485 E(ANGL)=39.565 | | E(DIHE)=14.145 E(IMPR)=6.158 E(VDW )=28.226 E(ELEC)=27.049 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=7.210 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-2305.129 E(kin)=10709.087 temperature=500.377 | | Etotal =-13014.216 grad(E)=36.080 E(BOND)=3481.333 E(ANGL)=3175.678 | | E(DIHE)=2737.959 E(IMPR)=309.080 E(VDW )=368.385 E(ELEC)=-23229.089 | | E(HARM)=0.000 E(CDIH)=27.523 E(NCS )=0.000 E(NOE )=114.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=685.033 E(kin)=64.672 temperature=3.022 | | Etotal =682.235 grad(E)=0.598 E(BOND)=111.386 E(ANGL)=64.591 | | E(DIHE)=103.981 E(IMPR)=16.630 E(VDW )=142.461 E(ELEC)=430.481 | | E(HARM)=0.000 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=14.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 927949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2767.891 E(kin)=10719.903 temperature=500.882 | | Etotal =-13487.794 grad(E)=35.527 E(BOND)=3450.265 E(ANGL)=3129.413 | | E(DIHE)=2680.956 E(IMPR)=297.004 E(VDW )=114.401 E(ELEC)=-23297.045 | | E(HARM)=0.000 E(CDIH)=25.670 E(NCS )=0.000 E(NOE )=111.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2769.412 E(kin)=10699.864 temperature=499.946 | | Etotal =-13469.276 grad(E)=35.684 E(BOND)=3415.051 E(ANGL)=3176.762 | | E(DIHE)=2684.238 E(IMPR)=287.451 E(VDW )=225.309 E(ELEC)=-23402.467 | | E(HARM)=0.000 E(CDIH)=26.862 E(NCS )=0.000 E(NOE )=117.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.262 E(kin)=50.274 temperature=2.349 | | Etotal =53.557 grad(E)=0.225 E(BOND)=51.479 E(ANGL)=37.325 | | E(DIHE)=16.877 E(IMPR)=8.882 E(VDW )=54.620 E(ELEC)=83.291 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=8.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2320.605 E(kin)=10708.779 temperature=500.362 | | Etotal =-13029.385 grad(E)=36.067 E(BOND)=3479.123 E(ANGL)=3175.714 | | E(DIHE)=2736.169 E(IMPR)=308.359 E(VDW )=363.616 E(ELEC)=-23234.868 | | E(HARM)=0.000 E(CDIH)=27.501 E(NCS )=0.000 E(NOE )=115.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=678.672 E(kin)=64.265 temperature=3.003 | | Etotal =675.794 grad(E)=0.594 E(BOND)=110.559 E(ANGL)=63.870 | | E(DIHE)=102.733 E(IMPR)=16.883 E(VDW )=142.751 E(ELEC)=424.661 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=14.045 | | 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 930167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931657 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2766.236 E(kin)=10735.430 temperature=501.608 | | Etotal =-13501.666 grad(E)=35.191 E(BOND)=3363.299 E(ANGL)=3165.983 | | E(DIHE)=2719.060 E(IMPR)=311.065 E(VDW )=209.737 E(ELEC)=-23394.754 | | E(HARM)=0.000 E(CDIH)=19.292 E(NCS )=0.000 E(NOE )=104.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2774.951 E(kin)=10699.667 temperature=499.937 | | Etotal =-13474.618 grad(E)=35.679 E(BOND)=3410.718 E(ANGL)=3176.309 | | E(DIHE)=2697.832 E(IMPR)=304.403 E(VDW )=186.468 E(ELEC)=-23388.482 | | E(HARM)=0.000 E(CDIH)=25.688 E(NCS )=0.000 E(NOE )=112.446 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.006 E(kin)=54.003 temperature=2.523 | | Etotal =58.163 grad(E)=0.284 E(BOND)=51.507 E(ANGL)=60.457 | | E(DIHE)=17.501 E(IMPR)=6.249 E(VDW )=38.203 E(ELEC)=55.349 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=14.894 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2335.262 E(kin)=10708.485 temperature=500.349 | | Etotal =-13043.747 grad(E)=36.054 E(BOND)=3476.917 E(ANGL)=3175.733 | | E(DIHE)=2734.932 E(IMPR)=308.231 E(VDW )=357.901 E(ELEC)=-23239.824 | | E(HARM)=0.000 E(CDIH)=27.443 E(NCS )=0.000 E(NOE )=114.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=672.458 E(kin)=63.980 temperature=2.989 | | Etotal =669.525 grad(E)=0.590 E(BOND)=109.821 E(ANGL)=63.763 | | E(DIHE)=101.338 E(IMPR)=16.661 E(VDW )=144.039 E(ELEC)=418.754 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=14.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2860.026 E(kin)=10668.302 temperature=498.471 | | Etotal =-13528.328 grad(E)=35.599 E(BOND)=3363.459 E(ANGL)=3231.768 | | E(DIHE)=2680.301 E(IMPR)=289.335 E(VDW )=253.277 E(ELEC)=-23459.442 | | E(HARM)=0.000 E(CDIH)=15.384 E(NCS )=0.000 E(NOE )=97.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2822.630 E(kin)=10713.312 temperature=500.574 | | Etotal =-13535.942 grad(E)=35.664 E(BOND)=3407.918 E(ANGL)=3151.903 | | E(DIHE)=2701.948 E(IMPR)=294.878 E(VDW )=243.544 E(ELEC)=-23453.895 | | E(HARM)=0.000 E(CDIH)=27.528 E(NCS )=0.000 E(NOE )=90.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.011 E(kin)=58.395 temperature=2.728 | | Etotal =71.356 grad(E)=0.319 E(BOND)=49.417 E(ANGL)=48.407 | | E(DIHE)=8.814 E(IMPR)=9.447 E(VDW )=23.707 E(ELEC)=70.879 | | E(HARM)=0.000 E(CDIH)=6.029 E(NCS )=0.000 E(NOE )=4.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2350.492 E(kin)=10708.636 temperature=500.356 | | Etotal =-13059.128 grad(E)=36.042 E(BOND)=3474.760 E(ANGL)=3174.989 | | E(DIHE)=2733.901 E(IMPR)=307.814 E(VDW )=354.328 E(ELEC)=-23246.513 | | E(HARM)=0.000 E(CDIH)=27.446 E(NCS )=0.000 E(NOE )=114.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=667.330 E(kin)=63.818 temperature=2.982 | | Etotal =664.641 grad(E)=0.587 E(BOND)=109.106 E(ANGL)=63.475 | | E(DIHE)=99.919 E(IMPR)=16.647 E(VDW )=143.221 E(ELEC)=414.028 | | E(HARM)=0.000 E(CDIH)=6.292 E(NCS )=0.000 E(NOE )=14.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2863.762 E(kin)=10657.748 temperature=497.978 | | Etotal =-13521.510 grad(E)=35.810 E(BOND)=3328.376 E(ANGL)=3238.046 | | E(DIHE)=2711.615 E(IMPR)=290.754 E(VDW )=183.156 E(ELEC)=-23409.758 | | E(HARM)=0.000 E(CDIH)=26.886 E(NCS )=0.000 E(NOE )=109.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2834.592 E(kin)=10703.826 temperature=500.131 | | Etotal =-13538.418 grad(E)=35.569 E(BOND)=3403.348 E(ANGL)=3164.530 | | E(DIHE)=2705.580 E(IMPR)=301.082 E(VDW )=215.202 E(ELEC)=-23460.592 | | E(HARM)=0.000 E(CDIH)=30.129 E(NCS )=0.000 E(NOE )=102.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.831 E(kin)=65.580 temperature=3.064 | | Etotal =74.294 grad(E)=0.323 E(BOND)=60.010 E(ANGL)=59.106 | | E(DIHE)=15.098 E(IMPR)=6.763 E(VDW )=28.666 E(ELEC)=41.062 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=7.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2365.162 E(kin)=10708.490 temperature=500.349 | | Etotal =-13073.652 grad(E)=36.028 E(BOND)=3472.596 E(ANGL)=3174.672 | | E(DIHE)=2733.043 E(IMPR)=307.610 E(VDW )=350.112 E(ELEC)=-23253.001 | | E(HARM)=0.000 E(CDIH)=27.527 E(NCS )=0.000 E(NOE )=113.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=662.391 E(kin)=63.878 temperature=2.985 | | Etotal =659.757 grad(E)=0.587 E(BOND)=108.639 E(ANGL)=63.373 | | E(DIHE)=98.548 E(IMPR)=16.475 E(VDW )=143.124 E(ELEC)=409.417 | | E(HARM)=0.000 E(CDIH)=6.268 E(NCS )=0.000 E(NOE )=14.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2804.250 E(kin)=10674.293 temperature=498.751 | | Etotal =-13478.543 grad(E)=35.923 E(BOND)=3424.735 E(ANGL)=3167.083 | | E(DIHE)=2719.063 E(IMPR)=288.384 E(VDW )=344.361 E(ELEC)=-23554.495 | | E(HARM)=0.000 E(CDIH)=27.971 E(NCS )=0.000 E(NOE )=104.354 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2850.843 E(kin)=10693.366 temperature=499.642 | | Etotal =-13544.209 grad(E)=35.553 E(BOND)=3406.653 E(ANGL)=3155.135 | | E(DIHE)=2721.710 E(IMPR)=290.118 E(VDW )=216.615 E(ELEC)=-23464.373 | | E(HARM)=0.000 E(CDIH)=27.362 E(NCS )=0.000 E(NOE )=102.571 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.112 E(kin)=49.381 temperature=2.307 | | Etotal =53.478 grad(E)=0.235 E(BOND)=50.480 E(ANGL)=38.598 | | E(DIHE)=9.840 E(IMPR)=7.777 E(VDW )=79.838 E(ELEC)=90.826 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=5.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2379.446 E(kin)=10708.046 temperature=500.328 | | Etotal =-13087.492 grad(E)=36.014 E(BOND)=3470.657 E(ANGL)=3174.097 | | E(DIHE)=2732.710 E(IMPR)=307.096 E(VDW )=346.185 E(ELEC)=-23259.218 | | E(HARM)=0.000 E(CDIH)=27.522 E(NCS )=0.000 E(NOE )=113.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=657.727 E(kin)=63.550 temperature=2.969 | | Etotal =654.891 grad(E)=0.585 E(BOND)=107.955 E(ANGL)=62.871 | | E(DIHE)=97.122 E(IMPR)=16.552 E(VDW )=143.451 E(ELEC)=405.229 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=14.461 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 932642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932764 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2884.558 E(kin)=10775.506 temperature=503.480 | | Etotal =-13660.064 grad(E)=35.496 E(BOND)=3401.543 E(ANGL)=3114.153 | | E(DIHE)=2682.311 E(IMPR)=308.754 E(VDW )=75.508 E(ELEC)=-23356.950 | | E(HARM)=0.000 E(CDIH)=27.665 E(NCS )=0.000 E(NOE )=86.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2890.436 E(kin)=10711.940 temperature=500.510 | | Etotal =-13602.376 grad(E)=35.591 E(BOND)=3415.674 E(ANGL)=3149.545 | | E(DIHE)=2694.069 E(IMPR)=300.765 E(VDW )=211.568 E(ELEC)=-23497.831 | | E(HARM)=0.000 E(CDIH)=28.511 E(NCS )=0.000 E(NOE )=95.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.170 E(kin)=47.994 temperature=2.243 | | Etotal =47.397 grad(E)=0.234 E(BOND)=52.614 E(ANGL)=37.496 | | E(DIHE)=14.150 E(IMPR)=9.147 E(VDW )=69.178 E(ELEC)=91.685 | | E(HARM)=0.000 E(CDIH)=5.437 E(NCS )=0.000 E(NOE )=8.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2394.046 E(kin)=10708.157 temperature=500.333 | | Etotal =-13102.203 grad(E)=36.002 E(BOND)=3469.086 E(ANGL)=3173.396 | | E(DIHE)=2731.606 E(IMPR)=306.915 E(VDW )=342.339 E(ELEC)=-23266.035 | | E(HARM)=0.000 E(CDIH)=27.550 E(NCS )=0.000 E(NOE )=112.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=653.848 E(kin)=63.162 temperature=2.951 | | Etotal =651.191 grad(E)=0.582 E(BOND)=107.165 E(ANGL)=62.423 | | E(DIHE)=95.970 E(IMPR)=16.421 E(VDW )=143.631 E(ELEC)=401.671 | | E(HARM)=0.000 E(CDIH)=6.273 E(NCS )=0.000 E(NOE )=14.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931424 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2806.876 E(kin)=10711.527 temperature=500.491 | | Etotal =-13518.403 grad(E)=35.619 E(BOND)=3409.853 E(ANGL)=3125.820 | | E(DIHE)=2642.481 E(IMPR)=301.162 E(VDW )=162.307 E(ELEC)=-23313.019 | | E(HARM)=0.000 E(CDIH)=30.876 E(NCS )=0.000 E(NOE )=122.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2803.902 E(kin)=10689.164 temperature=499.446 | | Etotal =-13493.066 grad(E)=35.734 E(BOND)=3425.743 E(ANGL)=3201.546 | | E(DIHE)=2670.347 E(IMPR)=297.410 E(VDW )=136.691 E(ELEC)=-23364.025 | | E(HARM)=0.000 E(CDIH)=30.320 E(NCS )=0.000 E(NOE )=108.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.193 E(kin)=66.230 temperature=3.095 | | Etotal =86.562 grad(E)=0.227 E(BOND)=66.714 E(ANGL)=56.750 | | E(DIHE)=20.170 E(IMPR)=7.572 E(VDW )=30.656 E(ELEC)=63.757 | | E(HARM)=0.000 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=12.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2405.431 E(kin)=10707.629 temperature=500.309 | | Etotal =-13113.060 grad(E)=35.994 E(BOND)=3467.882 E(ANGL)=3174.178 | | E(DIHE)=2729.904 E(IMPR)=306.651 E(VDW )=336.627 E(ELEC)=-23268.757 | | E(HARM)=0.000 E(CDIH)=27.627 E(NCS )=0.000 E(NOE )=112.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=648.324 E(kin)=63.326 temperature=2.959 | | Etotal =645.450 grad(E)=0.577 E(BOND)=106.488 E(ANGL)=62.444 | | E(DIHE)=95.221 E(IMPR)=16.315 E(VDW )=145.688 E(ELEC)=396.522 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=14.594 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 931531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2732.265 E(kin)=10650.034 temperature=497.618 | | Etotal =-13382.298 grad(E)=35.958 E(BOND)=3376.678 E(ANGL)=3244.271 | | E(DIHE)=2654.907 E(IMPR)=313.525 E(VDW )=66.900 E(ELEC)=-23178.251 | | E(HARM)=0.000 E(CDIH)=35.275 E(NCS )=0.000 E(NOE )=104.397 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2748.330 E(kin)=10691.566 temperature=499.558 | | Etotal =-13439.895 grad(E)=35.860 E(BOND)=3430.231 E(ANGL)=3192.353 | | E(DIHE)=2658.385 E(IMPR)=304.895 E(VDW )=87.821 E(ELEC)=-23253.927 | | E(HARM)=0.000 E(CDIH)=29.713 E(NCS )=0.000 E(NOE )=110.633 | | 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)=26.710 E(kin)=53.783 temperature=2.513 | | Etotal =52.796 grad(E)=0.167 E(BOND)=52.553 E(ANGL)=44.304 | | E(DIHE)=9.951 E(IMPR)=4.676 E(VDW )=67.813 E(ELEC)=60.213 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=10.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2414.699 E(kin)=10707.195 temperature=500.288 | | Etotal =-13121.894 grad(E)=35.990 E(BOND)=3466.864 E(ANGL)=3174.669 | | E(DIHE)=2727.971 E(IMPR)=306.603 E(VDW )=329.902 E(ELEC)=-23268.356 | | E(HARM)=0.000 E(CDIH)=27.684 E(NCS )=0.000 E(NOE )=112.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=641.930 E(kin)=63.141 temperature=2.950 | | Etotal =638.929 grad(E)=0.570 E(BOND)=105.571 E(ANGL)=62.094 | | E(DIHE)=94.653 E(IMPR)=16.114 E(VDW )=149.678 E(ELEC)=391.260 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=14.509 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 932896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2717.838 E(kin)=10621.716 temperature=496.294 | | Etotal =-13339.554 grad(E)=35.726 E(BOND)=3451.017 E(ANGL)=3177.862 | | E(DIHE)=2655.991 E(IMPR)=304.047 E(VDW )=146.133 E(ELEC)=-23218.213 | | E(HARM)=0.000 E(CDIH)=37.188 E(NCS )=0.000 E(NOE )=106.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2694.253 E(kin)=10698.534 temperature=499.884 | | Etotal =-13392.787 grad(E)=35.825 E(BOND)=3435.802 E(ANGL)=3206.896 | | E(DIHE)=2657.570 E(IMPR)=296.307 E(VDW )=91.599 E(ELEC)=-23217.821 | | E(HARM)=0.000 E(CDIH)=29.448 E(NCS )=0.000 E(NOE )=107.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.793 E(kin)=62.218 temperature=2.907 | | Etotal =66.565 grad(E)=0.236 E(BOND)=68.705 E(ANGL)=52.115 | | E(DIHE)=9.315 E(IMPR)=12.923 E(VDW )=41.056 E(ELEC)=44.000 | | E(HARM)=0.000 E(CDIH)=6.336 E(NCS )=0.000 E(NOE )=10.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2422.055 E(kin)=10706.967 temperature=500.278 | | Etotal =-13129.022 grad(E)=35.986 E(BOND)=3466.047 E(ANGL)=3175.517 | | E(DIHE)=2726.119 E(IMPR)=306.332 E(VDW )=323.631 E(ELEC)=-23267.026 | | E(HARM)=0.000 E(CDIH)=27.730 E(NCS )=0.000 E(NOE )=112.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=635.033 E(kin)=63.132 temperature=2.950 | | Etotal =632.047 grad(E)=0.565 E(BOND)=104.885 E(ANGL)=62.067 | | E(DIHE)=94.089 E(IMPR)=16.123 E(VDW )=152.687 E(ELEC)=386.228 | | E(HARM)=0.000 E(CDIH)=6.288 E(NCS )=0.000 E(NOE )=14.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 934474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2636.142 E(kin)=10703.899 temperature=500.134 | | Etotal =-13340.042 grad(E)=35.508 E(BOND)=3434.479 E(ANGL)=3194.525 | | E(DIHE)=2688.443 E(IMPR)=308.513 E(VDW )=200.663 E(ELEC)=-23298.791 | | E(HARM)=0.000 E(CDIH)=16.806 E(NCS )=0.000 E(NOE )=115.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2625.046 E(kin)=10692.857 temperature=499.618 | | Etotal =-13317.902 grad(E)=35.821 E(BOND)=3431.126 E(ANGL)=3193.587 | | E(DIHE)=2668.363 E(IMPR)=306.733 E(VDW )=170.169 E(ELEC)=-23222.903 | | E(HARM)=0.000 E(CDIH)=29.190 E(NCS )=0.000 E(NOE )=105.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.674 E(kin)=56.785 temperature=2.653 | | Etotal =60.851 grad(E)=0.262 E(BOND)=57.938 E(ANGL)=53.773 | | E(DIHE)=16.668 E(IMPR)=9.239 E(VDW )=56.517 E(ELEC)=70.069 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=7.921 | | 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 1950 steps ----------------------------- | E(kin)+E(total)=-2427.260 E(kin)=10706.605 temperature=500.261 | | Etotal =-13133.866 grad(E)=35.982 E(BOND)=3465.152 E(ANGL)=3175.980 | | E(DIHE)=2724.638 E(IMPR)=306.342 E(VDW )=319.696 E(ELEC)=-23265.895 | | E(HARM)=0.000 E(CDIH)=27.767 E(NCS )=0.000 E(NOE )=112.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=627.690 E(kin)=63.017 temperature=2.944 | | Etotal =624.682 grad(E)=0.560 E(BOND)=104.093 E(ANGL)=61.934 | | E(DIHE)=93.361 E(IMPR)=15.983 E(VDW )=152.925 E(ELEC)=381.473 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=14.346 | | 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 935759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2810.919 E(kin)=10640.628 temperature=497.178 | | Etotal =-13451.547 grad(E)=35.631 E(BOND)=3489.774 E(ANGL)=3233.636 | | E(DIHE)=2647.718 E(IMPR)=292.299 E(VDW )=195.127 E(ELEC)=-23416.085 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=86.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2653.876 E(kin)=10721.501 temperature=500.957 | | Etotal =-13375.377 grad(E)=35.748 E(BOND)=3434.470 E(ANGL)=3215.209 | | E(DIHE)=2659.418 E(IMPR)=299.297 E(VDW )=174.453 E(ELEC)=-23282.076 | | E(HARM)=0.000 E(CDIH)=26.172 E(NCS )=0.000 E(NOE )=97.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.801 E(kin)=68.247 temperature=3.189 | | Etotal =113.294 grad(E)=0.214 E(BOND)=61.820 E(ANGL)=43.451 | | E(DIHE)=12.082 E(IMPR)=11.912 E(VDW )=32.415 E(ELEC)=49.716 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=11.714 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2432.926 E(kin)=10706.978 temperature=500.278 | | Etotal =-13139.903 grad(E)=35.976 E(BOND)=3464.384 E(ANGL)=3176.961 | | E(DIHE)=2723.007 E(IMPR)=306.166 E(VDW )=316.065 E(ELEC)=-23266.299 | | E(HARM)=0.000 E(CDIH)=27.728 E(NCS )=0.000 E(NOE )=112.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=620.941 E(kin)=63.196 temperature=2.953 | | Etotal =618.235 grad(E)=0.555 E(BOND)=103.358 E(ANGL)=61.843 | | E(DIHE)=92.767 E(IMPR)=15.932 E(VDW )=152.780 E(ELEC)=376.765 | | E(HARM)=0.000 E(CDIH)=6.307 E(NCS )=0.000 E(NOE )=14.472 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7180 SELRPN: 0 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : 0.06569 -0.01953 -0.03021 ang. mom. [amu A/ps] : -33561.48278-312754.37723 212208.01321 kin. ener. [Kcal/mol] : 2.40620 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 20704 exclusions, 7575 interactions(1-4) and 13129 GB exclusions NBONDS: found 936757 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)=-748.233 E(kin)=10799.371 temperature=504.595 | | Etotal =-11547.604 grad(E)=35.075 E(BOND)=3417.562 E(ANGL)=3327.727 | | E(DIHE)=4412.863 E(IMPR)=409.218 E(VDW )=195.127 E(ELEC)=-23416.085 | | E(HARM)=0.000 E(CDIH)=19.044 E(NCS )=0.000 E(NOE )=86.939 | | 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 936900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-924.150 E(kin)=10834.673 temperature=506.245 | | Etotal =-11758.823 grad(E)=35.820 E(BOND)=3558.490 E(ANGL)=3274.245 | | E(DIHE)=4229.125 E(IMPR)=376.977 E(VDW )=122.874 E(ELEC)=-23463.383 | | E(HARM)=0.000 E(CDIH)=26.719 E(NCS )=0.000 E(NOE )=116.130 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-882.932 E(kin)=10726.502 temperature=501.190 | | Etotal =-11609.434 grad(E)=36.244 E(BOND)=3508.249 E(ANGL)=3310.345 | | E(DIHE)=4278.628 E(IMPR)=376.554 E(VDW )=180.283 E(ELEC)=-23402.064 | | E(HARM)=0.000 E(CDIH)=28.100 E(NCS )=0.000 E(NOE )=110.472 | | 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)=84.324 E(kin)=89.598 temperature=4.186 | | Etotal =112.960 grad(E)=0.518 E(BOND)=57.053 E(ANGL)=78.501 | | E(DIHE)=43.806 E(IMPR)=9.419 E(VDW )=41.832 E(ELEC)=58.169 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=13.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 936698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1110.871 E(kin)=10639.426 temperature=497.122 | | Etotal =-11750.296 grad(E)=36.277 E(BOND)=3568.074 E(ANGL)=3276.413 | | E(DIHE)=4206.735 E(IMPR)=382.306 E(VDW )=186.455 E(ELEC)=-23525.521 | | E(HARM)=0.000 E(CDIH)=16.863 E(NCS )=0.000 E(NOE )=138.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1087.716 E(kin)=10721.842 temperature=500.973 | | Etotal =-11809.558 grad(E)=36.074 E(BOND)=3480.139 E(ANGL)=3274.849 | | E(DIHE)=4207.717 E(IMPR)=372.752 E(VDW )=245.151 E(ELEC)=-23547.492 | | E(HARM)=0.000 E(CDIH)=30.046 E(NCS )=0.000 E(NOE )=127.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.793 E(kin)=71.926 temperature=3.361 | | Etotal =78.746 grad(E)=0.408 E(BOND)=59.010 E(ANGL)=72.404 | | E(DIHE)=27.356 E(IMPR)=8.134 E(VDW )=51.186 E(ELEC)=81.751 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=11.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-985.324 E(kin)=10724.172 temperature=501.082 | | Etotal =-11709.496 grad(E)=36.159 E(BOND)=3494.194 E(ANGL)=3292.597 | | E(DIHE)=4243.173 E(IMPR)=374.653 E(VDW )=212.717 E(ELEC)=-23474.778 | | E(HARM)=0.000 E(CDIH)=29.073 E(NCS )=0.000 E(NOE )=118.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.288 E(kin)=81.278 temperature=3.798 | | Etotal =139.617 grad(E)=0.474 E(BOND)=59.717 E(ANGL)=77.572 | | E(DIHE)=50.899 E(IMPR)=9.003 E(VDW )=56.894 E(ELEC)=101.591 | | E(HARM)=0.000 E(CDIH)=6.425 E(NCS )=0.000 E(NOE )=15.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1121.362 E(kin)=10618.103 temperature=496.126 | | Etotal =-11739.465 grad(E)=36.562 E(BOND)=3489.369 E(ANGL)=3330.454 | | E(DIHE)=4126.201 E(IMPR)=363.918 E(VDW )=240.267 E(ELEC)=-23439.197 | | E(HARM)=0.000 E(CDIH)=36.576 E(NCS )=0.000 E(NOE )=112.948 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1168.186 E(kin)=10702.904 temperature=500.088 | | Etotal =-11871.089 grad(E)=35.989 E(BOND)=3474.953 E(ANGL)=3270.577 | | E(DIHE)=4168.393 E(IMPR)=373.903 E(VDW )=195.021 E(ELEC)=-23495.748 | | E(HARM)=0.000 E(CDIH)=25.183 E(NCS )=0.000 E(NOE )=116.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.397 E(kin)=61.708 temperature=2.883 | | Etotal =68.385 grad(E)=0.239 E(BOND)=62.572 E(ANGL)=60.621 | | E(DIHE)=22.018 E(IMPR)=14.543 E(VDW )=28.887 E(ELEC)=66.665 | | E(HARM)=0.000 E(CDIH)=6.129 E(NCS )=0.000 E(NOE )=11.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1046.278 E(kin)=10717.083 temperature=500.750 | | Etotal =-11763.360 grad(E)=36.102 E(BOND)=3487.780 E(ANGL)=3285.257 | | E(DIHE)=4218.246 E(IMPR)=374.403 E(VDW )=206.818 E(ELEC)=-23481.768 | | E(HARM)=0.000 E(CDIH)=27.776 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.310 E(kin)=75.986 temperature=3.550 | | Etotal =142.677 grad(E)=0.418 E(BOND)=61.358 E(ANGL)=73.105 | | E(DIHE)=55.959 E(IMPR)=11.165 E(VDW )=50.057 E(ELEC)=91.976 | | E(HARM)=0.000 E(CDIH)=6.588 E(NCS )=0.000 E(NOE )=14.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 937776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1147.565 E(kin)=10753.388 temperature=502.447 | | Etotal =-11900.953 grad(E)=36.353 E(BOND)=3489.036 E(ANGL)=3130.662 | | E(DIHE)=4175.313 E(IMPR)=350.269 E(VDW )=192.487 E(ELEC)=-23363.211 | | E(HARM)=0.000 E(CDIH)=21.989 E(NCS )=0.000 E(NOE )=102.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1143.696 E(kin)=10708.320 temperature=500.341 | | Etotal =-11852.016 grad(E)=36.014 E(BOND)=3476.967 E(ANGL)=3253.567 | | E(DIHE)=4175.684 E(IMPR)=376.879 E(VDW )=243.476 E(ELEC)=-23511.368 | | E(HARM)=0.000 E(CDIH)=26.451 E(NCS )=0.000 E(NOE )=106.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.302 E(kin)=56.833 temperature=2.655 | | Etotal =60.555 grad(E)=0.284 E(BOND)=53.556 E(ANGL)=59.512 | | E(DIHE)=16.034 E(IMPR)=7.692 E(VDW )=17.463 E(ELEC)=68.647 | | E(HARM)=0.000 E(CDIH)=4.122 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1070.632 E(kin)=10714.892 temperature=500.648 | | Etotal =-11785.524 grad(E)=36.080 E(BOND)=3485.077 E(ANGL)=3277.334 | | E(DIHE)=4207.606 E(IMPR)=375.022 E(VDW )=215.983 E(ELEC)=-23489.168 | | E(HARM)=0.000 E(CDIH)=27.445 E(NCS )=0.000 E(NOE )=115.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=125.996 E(kin)=71.779 temperature=3.354 | | Etotal =132.884 grad(E)=0.391 E(BOND)=59.687 E(ANGL)=71.288 | | E(DIHE)=52.464 E(IMPR)=10.461 E(VDW )=46.984 E(ELEC)=87.676 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=15.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.02060 0.03871 0.05052 ang. mom. [amu A/ps] :-216699.85026-282719.50595-338986.00311 kin. ener. [Kcal/mol] : 1.91992 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-1589.647 E(kin)=10158.235 temperature=474.638 | | Etotal =-11747.882 grad(E)=35.728 E(BOND)=3408.881 E(ANGL)=3223.781 | | E(DIHE)=4175.313 E(IMPR)=490.377 E(VDW )=192.487 E(ELEC)=-23363.211 | | E(HARM)=0.000 E(CDIH)=21.989 E(NCS )=0.000 E(NOE )=102.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 938112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939028 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2161.421 E(kin)=10263.668 temperature=479.565 | | Etotal =-12425.088 grad(E)=34.931 E(BOND)=3206.769 E(ANGL)=3093.937 | | E(DIHE)=4126.732 E(IMPR)=401.514 E(VDW )=264.950 E(ELEC)=-23661.080 | | E(HARM)=0.000 E(CDIH)=28.926 E(NCS )=0.000 E(NOE )=113.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1916.936 E(kin)=10237.554 temperature=478.345 | | Etotal =-12154.489 grad(E)=35.253 E(BOND)=3329.764 E(ANGL)=3135.507 | | E(DIHE)=4165.240 E(IMPR)=450.661 E(VDW )=231.849 E(ELEC)=-23605.822 | | E(HARM)=0.000 E(CDIH)=26.248 E(NCS )=0.000 E(NOE )=112.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=169.548 E(kin)=64.046 temperature=2.993 | | Etotal =161.325 grad(E)=0.287 E(BOND)=63.519 E(ANGL)=69.987 | | E(DIHE)=13.992 E(IMPR)=22.922 E(VDW )=37.594 E(ELEC)=107.868 | | E(HARM)=0.000 E(CDIH)=5.384 E(NCS )=0.000 E(NOE )=8.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2288.761 E(kin)=10161.956 temperature=474.812 | | Etotal =-12450.717 grad(E)=35.243 E(BOND)=3287.648 E(ANGL)=3050.086 | | E(DIHE)=4169.896 E(IMPR)=413.722 E(VDW )=212.594 E(ELEC)=-23708.881 | | E(HARM)=0.000 E(CDIH)=25.347 E(NCS )=0.000 E(NOE )=98.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2267.096 E(kin)=10180.901 temperature=475.698 | | Etotal =-12447.996 grad(E)=34.962 E(BOND)=3290.241 E(ANGL)=3081.577 | | E(DIHE)=4160.350 E(IMPR)=419.965 E(VDW )=220.432 E(ELEC)=-23763.284 | | E(HARM)=0.000 E(CDIH)=25.184 E(NCS )=0.000 E(NOE )=117.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.262 E(kin)=62.954 temperature=2.942 | | Etotal =68.253 grad(E)=0.331 E(BOND)=52.171 E(ANGL)=41.010 | | E(DIHE)=14.159 E(IMPR)=8.875 E(VDW )=19.374 E(ELEC)=83.890 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=9.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2092.016 E(kin)=10209.227 temperature=477.021 | | Etotal =-12301.243 grad(E)=35.107 E(BOND)=3310.003 E(ANGL)=3108.542 | | E(DIHE)=4162.795 E(IMPR)=435.313 E(VDW )=226.140 E(ELEC)=-23684.553 | | E(HARM)=0.000 E(CDIH)=25.716 E(NCS )=0.000 E(NOE )=114.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=214.388 E(kin)=69.534 temperature=3.249 | | Etotal =192.038 grad(E)=0.343 E(BOND)=61.390 E(ANGL)=63.381 | | E(DIHE)=14.287 E(IMPR)=23.187 E(VDW )=30.445 E(ELEC)=124.640 | | E(HARM)=0.000 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=9.304 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 940664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2238.730 E(kin)=10114.711 temperature=472.605 | | Etotal =-12353.441 grad(E)=35.079 E(BOND)=3253.436 E(ANGL)=3159.763 | | E(DIHE)=4155.353 E(IMPR)=426.974 E(VDW )=258.869 E(ELEC)=-23748.772 | | E(HARM)=0.000 E(CDIH)=30.378 E(NCS )=0.000 E(NOE )=110.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2252.855 E(kin)=10158.738 temperature=474.662 | | Etotal =-12411.593 grad(E)=34.940 E(BOND)=3281.913 E(ANGL)=3069.458 | | E(DIHE)=4153.400 E(IMPR)=426.596 E(VDW )=214.078 E(ELEC)=-23697.987 | | E(HARM)=0.000 E(CDIH)=28.416 E(NCS )=0.000 E(NOE )=112.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.671 E(kin)=52.172 temperature=2.438 | | Etotal =61.586 grad(E)=0.216 E(BOND)=49.680 E(ANGL)=50.356 | | E(DIHE)=14.663 E(IMPR)=11.798 E(VDW )=28.325 E(ELEC)=52.835 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=7.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2145.629 E(kin)=10192.397 temperature=476.235 | | Etotal =-12338.026 grad(E)=35.051 E(BOND)=3300.639 E(ANGL)=3095.514 | | E(DIHE)=4159.663 E(IMPR)=432.407 E(VDW )=222.119 E(ELEC)=-23689.031 | | E(HARM)=0.000 E(CDIH)=26.616 E(NCS )=0.000 E(NOE )=114.045 | | 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 150 steps ----------------------- | E(kin)+E(total)=192.132 E(kin)=68.535 temperature=3.202 | | Etotal =168.986 grad(E)=0.316 E(BOND)=59.250 E(ANGL)=62.151 | | E(DIHE)=15.078 E(IMPR)=20.536 E(VDW )=30.294 E(ELEC)=106.430 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=8.906 | | 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 941881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2313.917 E(kin)=10215.264 temperature=477.303 | | Etotal =-12529.180 grad(E)=35.040 E(BOND)=3317.981 E(ANGL)=3059.623 | | E(DIHE)=4139.313 E(IMPR)=404.685 E(VDW )=259.950 E(ELEC)=-23845.632 | | E(HARM)=0.000 E(CDIH)=29.839 E(NCS )=0.000 E(NOE )=105.061 | | 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)=-2252.805 E(kin)=10178.237 temperature=475.573 | | Etotal =-12431.042 grad(E)=34.922 E(BOND)=3295.810 E(ANGL)=3076.497 | | E(DIHE)=4146.821 E(IMPR)=423.668 E(VDW )=272.817 E(ELEC)=-23778.791 | | E(HARM)=0.000 E(CDIH)=26.592 E(NCS )=0.000 E(NOE )=105.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.595 E(kin)=44.645 temperature=2.086 | | Etotal =58.356 grad(E)=0.166 E(BOND)=35.189 E(ANGL)=43.702 | | E(DIHE)=8.564 E(IMPR)=9.106 E(VDW )=25.839 E(ELEC)=40.857 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=4.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2172.423 E(kin)=10188.857 temperature=476.069 | | Etotal =-12361.280 grad(E)=35.019 E(BOND)=3299.432 E(ANGL)=3090.760 | | E(DIHE)=4156.453 E(IMPR)=430.223 E(VDW )=234.794 E(ELEC)=-23711.471 | | E(HARM)=0.000 E(CDIH)=26.610 E(NCS )=0.000 E(NOE )=111.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.509 E(kin)=63.708 temperature=2.977 | | Etotal =154.566 grad(E)=0.292 E(BOND)=54.285 E(ANGL)=58.672 | | E(DIHE)=14.825 E(IMPR)=18.744 E(VDW )=36.567 E(ELEC)=102.095 | | E(HARM)=0.000 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=8.856 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : 0.01131 -0.03705 -0.02708 ang. mom. [amu A/ps] :-104245.41029-104765.68709 69939.92915 kin. ener. [Kcal/mol] : 0.95851 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-2621.491 E(kin)=9726.349 temperature=454.459 | | Etotal =-12347.840 grad(E)=34.548 E(BOND)=3246.474 E(ANGL)=3150.596 | | E(DIHE)=4139.313 E(IMPR)=566.558 E(VDW )=259.950 E(ELEC)=-23845.632 | | E(HARM)=0.000 E(CDIH)=29.839 E(NCS )=0.000 E(NOE )=105.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3153.555 E(kin)=9650.627 temperature=450.921 | | Etotal =-12804.182 grad(E)=34.000 E(BOND)=3188.035 E(ANGL)=2900.423 | | E(DIHE)=4139.241 E(IMPR)=492.525 E(VDW )=273.840 E(ELEC)=-23939.239 | | E(HARM)=0.000 E(CDIH)=21.182 E(NCS )=0.000 E(NOE )=119.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2984.268 E(kin)=9694.705 temperature=452.980 | | Etotal =-12678.974 grad(E)=33.878 E(BOND)=3167.478 E(ANGL)=2939.311 | | E(DIHE)=4151.945 E(IMPR)=499.760 E(VDW )=321.988 E(ELEC)=-23896.280 | | E(HARM)=0.000 E(CDIH)=24.119 E(NCS )=0.000 E(NOE )=112.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=137.286 E(kin)=63.961 temperature=2.989 | | Etotal =104.221 grad(E)=0.156 E(BOND)=36.399 E(ANGL)=62.615 | | E(DIHE)=15.596 E(IMPR)=32.065 E(VDW )=30.108 E(ELEC)=51.418 | | E(HARM)=0.000 E(CDIH)=4.339 E(NCS )=0.000 E(NOE )=9.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3250.337 E(kin)=9631.477 temperature=450.026 | | Etotal =-12881.814 grad(E)=33.966 E(BOND)=3231.587 E(ANGL)=2859.015 | | E(DIHE)=4166.650 E(IMPR)=475.385 E(VDW )=207.218 E(ELEC)=-23945.480 | | E(HARM)=0.000 E(CDIH)=21.277 E(NCS )=0.000 E(NOE )=102.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3267.168 E(kin)=9643.057 temperature=450.567 | | Etotal =-12910.225 grad(E)=33.665 E(BOND)=3125.718 E(ANGL)=2906.999 | | E(DIHE)=4149.054 E(IMPR)=476.518 E(VDW )=219.178 E(ELEC)=-23916.693 | | E(HARM)=0.000 E(CDIH)=24.377 E(NCS )=0.000 E(NOE )=104.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.624 E(kin)=51.539 temperature=2.408 | | Etotal =57.673 grad(E)=0.243 E(BOND)=40.028 E(ANGL)=40.846 | | E(DIHE)=13.894 E(IMPR)=5.593 E(VDW )=17.903 E(ELEC)=36.097 | | E(HARM)=0.000 E(CDIH)=4.769 E(NCS )=0.000 E(NOE )=5.080 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3125.718 E(kin)=9668.881 temperature=451.774 | | Etotal =-12794.599 grad(E)=33.772 E(BOND)=3146.598 E(ANGL)=2923.155 | | E(DIHE)=4150.500 E(IMPR)=488.139 E(VDW )=270.583 E(ELEC)=-23906.486 | | E(HARM)=0.000 E(CDIH)=24.248 E(NCS )=0.000 E(NOE )=108.664 | | E(COUP)=0.000 E(CARB)=0.000 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)=174.696 E(kin)=63.565 temperature=2.970 | | Etotal =143.050 grad(E)=0.230 E(BOND)=43.584 E(ANGL)=55.277 | | E(DIHE)=14.840 E(IMPR)=25.783 E(VDW )=57.061 E(ELEC)=45.580 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=8.388 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 942969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3387.092 E(kin)=9654.964 temperature=451.123 | | Etotal =-13042.056 grad(E)=33.005 E(BOND)=3077.582 E(ANGL)=2880.803 | | E(DIHE)=4141.065 E(IMPR)=480.084 E(VDW )=318.785 E(ELEC)=-24094.896 | | E(HARM)=0.000 E(CDIH)=28.724 E(NCS )=0.000 E(NOE )=125.798 | | 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)=-3352.712 E(kin)=9644.662 temperature=450.642 | | Etotal =-12997.373 grad(E)=33.594 E(BOND)=3128.093 E(ANGL)=2890.743 | | E(DIHE)=4155.876 E(IMPR)=469.861 E(VDW )=274.723 E(ELEC)=-24049.667 | | E(HARM)=0.000 E(CDIH)=23.454 E(NCS )=0.000 E(NOE )=109.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.688 E(kin)=58.506 temperature=2.734 | | Etotal =60.587 grad(E)=0.364 E(BOND)=40.050 E(ANGL)=43.983 | | E(DIHE)=13.817 E(IMPR)=9.211 E(VDW )=48.473 E(ELEC)=60.473 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=13.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3201.383 E(kin)=9660.808 temperature=451.396 | | Etotal =-12862.191 grad(E)=33.712 E(BOND)=3140.430 E(ANGL)=2912.351 | | E(DIHE)=4152.292 E(IMPR)=482.046 E(VDW )=271.963 E(ELEC)=-23954.213 | | E(HARM)=0.000 E(CDIH)=23.983 E(NCS )=0.000 E(NOE )=108.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.310 E(kin)=62.968 temperature=2.942 | | Etotal =154.929 grad(E)=0.294 E(BOND)=43.326 E(ANGL)=53.994 | | E(DIHE)=14.727 E(IMPR)=23.360 E(VDW )=54.385 E(ELEC)=84.615 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=10.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3302.486 E(kin)=9685.404 temperature=452.546 | | Etotal =-12987.890 grad(E)=33.337 E(BOND)=3095.115 E(ANGL)=2827.623 | | E(DIHE)=4150.375 E(IMPR)=400.114 E(VDW )=200.652 E(ELEC)=-23795.489 | | E(HARM)=0.000 E(CDIH)=29.087 E(NCS )=0.000 E(NOE )=104.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3333.400 E(kin)=9623.300 temperature=449.644 | | Etotal =-12956.700 grad(E)=33.570 E(BOND)=3130.010 E(ANGL)=2899.392 | | E(DIHE)=4164.434 E(IMPR)=447.487 E(VDW )=264.346 E(ELEC)=-23993.210 | | E(HARM)=0.000 E(CDIH)=20.043 E(NCS )=0.000 E(NOE )=110.799 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.098 E(kin)=47.262 temperature=2.208 | | Etotal =51.339 grad(E)=0.290 E(BOND)=47.658 E(ANGL)=46.401 | | E(DIHE)=11.020 E(IMPR)=21.613 E(VDW )=39.535 E(ELEC)=97.362 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=9.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3234.387 E(kin)=9651.431 temperature=450.958 | | Etotal =-12885.818 grad(E)=33.677 E(BOND)=3137.825 E(ANGL)=2909.111 | | E(DIHE)=4155.327 E(IMPR)=473.406 E(VDW )=270.059 E(ELEC)=-23963.962 | | E(HARM)=0.000 E(CDIH)=22.998 E(NCS )=0.000 E(NOE )=109.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.811 E(kin)=61.611 temperature=2.879 | | Etotal =142.604 grad(E)=0.300 E(BOND)=44.677 E(ANGL)=52.500 | | E(DIHE)=14.855 E(IMPR)=27.386 E(VDW )=51.185 E(ELEC)=89.581 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=10.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.02295 0.01814 -0.01724 ang. mom. [amu A/ps] : -47333.66919-185613.46175 283119.13968 kin. ener. [Kcal/mol] : 0.49452 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-3602.495 E(kin)=9208.107 temperature=430.244 | | Etotal =-12810.602 grad(E)=32.922 E(BOND)=3027.284 E(ANGL)=2912.696 | | E(DIHE)=4150.375 E(IMPR)=560.160 E(VDW )=200.652 E(ELEC)=-23795.489 | | E(HARM)=0.000 E(CDIH)=29.087 E(NCS )=0.000 E(NOE )=104.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4298.490 E(kin)=9155.967 temperature=427.808 | | Etotal =-13454.457 grad(E)=32.124 E(BOND)=2950.242 E(ANGL)=2759.800 | | E(DIHE)=4134.499 E(IMPR)=495.671 E(VDW )=279.368 E(ELEC)=-24198.915 | | E(HARM)=0.000 E(CDIH)=19.689 E(NCS )=0.000 E(NOE )=105.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4058.922 E(kin)=9180.283 temperature=428.944 | | Etotal =-13239.205 grad(E)=32.676 E(BOND)=3033.704 E(ANGL)=2815.253 | | E(DIHE)=4151.451 E(IMPR)=501.946 E(VDW )=234.904 E(ELEC)=-24103.586 | | E(HARM)=0.000 E(CDIH)=22.634 E(NCS )=0.000 E(NOE )=104.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=205.577 E(kin)=78.292 temperature=3.658 | | Etotal =169.189 grad(E)=0.420 E(BOND)=53.964 E(ANGL)=51.358 | | E(DIHE)=15.215 E(IMPR)=14.109 E(VDW )=28.803 E(ELEC)=104.599 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=11.154 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 943869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4574.054 E(kin)=9103.574 temperature=425.360 | | Etotal =-13677.628 grad(E)=32.302 E(BOND)=2966.852 E(ANGL)=2710.678 | | E(DIHE)=4158.813 E(IMPR)=500.089 E(VDW )=278.482 E(ELEC)=-24441.822 | | E(HARM)=0.000 E(CDIH)=22.993 E(NCS )=0.000 E(NOE )=126.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4447.343 E(kin)=9129.468 temperature=426.570 | | Etotal =-13576.811 grad(E)=32.368 E(BOND)=3001.255 E(ANGL)=2710.691 | | E(DIHE)=4167.087 E(IMPR)=492.555 E(VDW )=276.476 E(ELEC)=-24356.164 | | E(HARM)=0.000 E(CDIH)=20.580 E(NCS )=0.000 E(NOE )=110.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.204 E(kin)=66.124 temperature=3.090 | | Etotal =101.261 grad(E)=0.336 E(BOND)=42.242 E(ANGL)=50.333 | | E(DIHE)=10.767 E(IMPR)=15.149 E(VDW )=15.454 E(ELEC)=46.774 | | E(HARM)=0.000 E(CDIH)=6.730 E(NCS )=0.000 E(NOE )=11.386 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4253.133 E(kin)=9154.876 temperature=427.757 | | Etotal =-13408.008 grad(E)=32.522 E(BOND)=3017.480 E(ANGL)=2762.972 | | E(DIHE)=4159.269 E(IMPR)=497.250 E(VDW )=255.690 E(ELEC)=-24229.875 | | E(HARM)=0.000 E(CDIH)=21.607 E(NCS )=0.000 E(NOE )=107.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=249.957 E(kin)=76.789 temperature=3.588 | | Etotal =218.938 grad(E)=0.411 E(BOND)=51.103 E(ANGL)=72.930 | | E(DIHE)=15.324 E(IMPR)=15.373 E(VDW )=31.085 E(ELEC)=150.044 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=11.692 | | 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 944674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4592.108 E(kin)=9112.230 temperature=425.764 | | Etotal =-13704.337 grad(E)=32.573 E(BOND)=3016.305 E(ANGL)=2780.644 | | E(DIHE)=4146.202 E(IMPR)=508.689 E(VDW )=341.404 E(ELEC)=-24635.138 | | E(HARM)=0.000 E(CDIH)=28.546 E(NCS )=0.000 E(NOE )=109.011 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4592.124 E(kin)=9099.627 temperature=425.176 | | Etotal =-13691.751 grad(E)=32.232 E(BOND)=2980.872 E(ANGL)=2735.985 | | E(DIHE)=4159.252 E(IMPR)=514.652 E(VDW )=315.223 E(ELEC)=-24532.907 | | E(HARM)=0.000 E(CDIH)=22.358 E(NCS )=0.000 E(NOE )=112.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.180 E(kin)=56.470 temperature=2.639 | | Etotal =63.328 grad(E)=0.263 E(BOND)=37.288 E(ANGL)=48.388 | | E(DIHE)=9.426 E(IMPR)=15.741 E(VDW )=21.384 E(ELEC)=34.089 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=10.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4366.130 E(kin)=9136.459 temperature=426.897 | | Etotal =-13502.589 grad(E)=32.425 E(BOND)=3005.277 E(ANGL)=2753.976 | | E(DIHE)=4159.263 E(IMPR)=503.051 E(VDW )=275.534 E(ELEC)=-24330.886 | | E(HARM)=0.000 E(CDIH)=21.857 E(NCS )=0.000 E(NOE )=109.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=260.003 E(kin)=75.315 temperature=3.519 | | Etotal =226.238 grad(E)=0.393 E(BOND)=50.023 E(ANGL)=66.994 | | E(DIHE)=13.644 E(IMPR)=17.534 E(VDW )=39.802 E(ELEC)=189.216 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=11.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4605.676 E(kin)=9080.490 temperature=424.281 | | Etotal =-13686.166 grad(E)=32.419 E(BOND)=3024.852 E(ANGL)=2807.057 | | E(DIHE)=4137.998 E(IMPR)=508.014 E(VDW )=313.994 E(ELEC)=-24612.055 | | E(HARM)=0.000 E(CDIH)=21.054 E(NCS )=0.000 E(NOE )=112.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4664.896 E(kin)=9096.031 temperature=425.008 | | Etotal =-13760.926 grad(E)=32.191 E(BOND)=2991.172 E(ANGL)=2719.914 | | E(DIHE)=4160.557 E(IMPR)=487.574 E(VDW )=338.570 E(ELEC)=-24601.533 | | E(HARM)=0.000 E(CDIH)=22.568 E(NCS )=0.000 E(NOE )=120.253 | | 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)=27.878 E(kin)=49.704 temperature=2.322 | | Etotal =52.292 grad(E)=0.171 E(BOND)=33.220 E(ANGL)=47.572 | | E(DIHE)=14.138 E(IMPR)=16.997 E(VDW )=37.817 E(ELEC)=47.542 | | E(HARM)=0.000 E(CDIH)=4.002 E(NCS )=0.000 E(NOE )=12.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4440.821 E(kin)=9126.352 temperature=426.424 | | Etotal =-13567.174 grad(E)=32.367 E(BOND)=3001.751 E(ANGL)=2745.461 | | E(DIHE)=4159.587 E(IMPR)=499.182 E(VDW )=291.293 E(ELEC)=-24398.548 | | E(HARM)=0.000 E(CDIH)=22.035 E(NCS )=0.000 E(NOE )=112.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=260.061 E(kin)=71.961 temperature=3.362 | | Etotal =227.123 grad(E)=0.365 E(BOND)=46.796 E(ANGL)=64.416 | | E(DIHE)=13.781 E(IMPR)=18.647 E(VDW )=47.861 E(ELEC)=202.858 | | E(HARM)=0.000 E(CDIH)=5.076 E(NCS )=0.000 E(NOE )=12.742 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : 0.04406 0.03752 0.00411 ang. mom. [amu A/ps] :-368965.98268 209822.41113-195655.23692 kin. ener. [Kcal/mol] : 1.44383 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-4967.862 E(kin)=8497.091 temperature=397.022 | | Etotal =-13464.953 grad(E)=32.109 E(BOND)=2960.788 E(ANGL)=2889.128 | | E(DIHE)=4137.998 E(IMPR)=711.219 E(VDW )=313.994 E(ELEC)=-24612.055 | | E(HARM)=0.000 E(CDIH)=21.054 E(NCS )=0.000 E(NOE )=112.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5515.488 E(kin)=8565.434 temperature=400.216 | | Etotal =-14080.921 grad(E)=31.689 E(BOND)=2901.979 E(ANGL)=2648.319 | | E(DIHE)=4141.042 E(IMPR)=538.396 E(VDW )=310.049 E(ELEC)=-24752.549 | | E(HARM)=0.000 E(CDIH)=23.549 E(NCS )=0.000 E(NOE )=108.292 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5321.788 E(kin)=8629.578 temperature=403.213 | | Etotal =-13951.366 grad(E)=31.703 E(BOND)=2914.743 E(ANGL)=2654.996 | | E(DIHE)=4161.759 E(IMPR)=566.046 E(VDW )=275.054 E(ELEC)=-24663.554 | | E(HARM)=0.000 E(CDIH)=22.155 E(NCS )=0.000 E(NOE )=117.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=195.589 E(kin)=64.741 temperature=3.025 | | Etotal =169.044 grad(E)=0.224 E(BOND)=61.590 E(ANGL)=65.461 | | E(DIHE)=17.289 E(IMPR)=41.238 E(VDW )=43.503 E(ELEC)=62.815 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=7.022 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 949816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5703.591 E(kin)=8513.531 temperature=397.790 | | Etotal =-14217.122 grad(E)=31.533 E(BOND)=2936.344 E(ANGL)=2577.556 | | E(DIHE)=4164.131 E(IMPR)=504.170 E(VDW )=282.222 E(ELEC)=-24822.268 | | E(HARM)=0.000 E(CDIH)=22.167 E(NCS )=0.000 E(NOE )=118.556 | | 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)=-5628.062 E(kin)=8583.075 temperature=401.040 | | Etotal =-14211.137 grad(E)=31.443 E(BOND)=2881.549 E(ANGL)=2616.400 | | E(DIHE)=4160.698 E(IMPR)=522.305 E(VDW )=307.704 E(ELEC)=-24825.246 | | E(HARM)=0.000 E(CDIH)=20.725 E(NCS )=0.000 E(NOE )=104.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.171 E(kin)=40.662 temperature=1.900 | | Etotal =55.449 grad(E)=0.169 E(BOND)=47.186 E(ANGL)=28.042 | | E(DIHE)=9.510 E(IMPR)=14.216 E(VDW )=19.347 E(ELEC)=48.842 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=7.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5474.925 E(kin)=8606.327 temperature=402.126 | | Etotal =-14081.251 grad(E)=31.573 E(BOND)=2898.146 E(ANGL)=2635.698 | | E(DIHE)=4161.229 E(IMPR)=544.176 E(VDW )=291.379 E(ELEC)=-24744.400 | | E(HARM)=0.000 E(CDIH)=21.440 E(NCS )=0.000 E(NOE )=111.081 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=209.494 E(kin)=58.848 temperature=2.750 | | Etotal =180.819 grad(E)=0.237 E(BOND)=57.318 E(ANGL)=53.927 | | E(DIHE)=13.963 E(IMPR)=37.811 E(VDW )=37.415 E(ELEC)=98.498 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=9.591 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 951928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5698.779 E(kin)=8602.213 temperature=401.934 | | Etotal =-14300.992 grad(E)=30.924 E(BOND)=2916.045 E(ANGL)=2498.204 | | E(DIHE)=4155.449 E(IMPR)=538.770 E(VDW )=445.650 E(ELEC)=-24979.384 | | E(HARM)=0.000 E(CDIH)=22.044 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)=-5717.215 E(kin)=8560.224 temperature=399.972 | | Etotal =-14277.439 grad(E)=31.355 E(BOND)=2878.637 E(ANGL)=2579.683 | | E(DIHE)=4145.322 E(IMPR)=523.787 E(VDW )=317.420 E(ELEC)=-24857.088 | | E(HARM)=0.000 E(CDIH)=19.837 E(NCS )=0.000 E(NOE )=114.963 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.947 E(kin)=55.150 temperature=2.577 | | Etotal =60.899 grad(E)=0.351 E(BOND)=60.351 E(ANGL)=36.944 | | E(DIHE)=7.760 E(IMPR)=11.380 E(VDW )=65.737 E(ELEC)=61.134 | | E(HARM)=0.000 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=9.152 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5555.688 E(kin)=8590.959 temperature=401.408 | | Etotal =-14146.647 grad(E)=31.500 E(BOND)=2891.643 E(ANGL)=2617.026 | | E(DIHE)=4155.927 E(IMPR)=537.379 E(VDW )=300.059 E(ELEC)=-24781.963 | | E(HARM)=0.000 E(CDIH)=20.906 E(NCS )=0.000 E(NOE )=112.375 | | 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 150 steps ----------------------- | E(kin)+E(total)=206.106 E(kin)=61.603 temperature=2.878 | | Etotal =177.726 grad(E)=0.299 E(BOND)=59.067 E(ANGL)=55.596 | | E(DIHE)=14.362 E(IMPR)=32.995 E(VDW )=50.243 E(ELEC)=102.643 | | E(HARM)=0.000 E(CDIH)=4.571 E(NCS )=0.000 E(NOE )=9.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5798.310 E(kin)=8659.298 temperature=404.601 | | Etotal =-14457.608 grad(E)=31.080 E(BOND)=2946.373 E(ANGL)=2571.681 | | E(DIHE)=4100.213 E(IMPR)=502.398 E(VDW )=297.360 E(ELEC)=-24997.686 | | E(HARM)=0.000 E(CDIH)=17.823 E(NCS )=0.000 E(NOE )=104.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5738.748 E(kin)=8576.133 temperature=400.716 | | Etotal =-14314.881 grad(E)=31.356 E(BOND)=2877.362 E(ANGL)=2609.783 | | E(DIHE)=4137.658 E(IMPR)=522.362 E(VDW )=402.436 E(ELEC)=-24985.713 | | E(HARM)=0.000 E(CDIH)=18.198 E(NCS )=0.000 E(NOE )=103.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.120 E(kin)=45.189 temperature=2.111 | | Etotal =58.045 grad(E)=0.264 E(BOND)=51.294 E(ANGL)=45.499 | | E(DIHE)=14.271 E(IMPR)=11.847 E(VDW )=35.297 E(ELEC)=43.740 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=7.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5601.453 E(kin)=8587.252 temperature=401.235 | | Etotal =-14188.706 grad(E)=31.464 E(BOND)=2888.073 E(ANGL)=2615.216 | | E(DIHE)=4151.359 E(IMPR)=533.625 E(VDW )=325.654 E(ELEC)=-24832.900 | | E(HARM)=0.000 E(CDIH)=20.229 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.961 E(kin)=58.292 temperature=2.724 | | Etotal =172.739 grad(E)=0.297 E(BOND)=57.556 E(ANGL)=53.344 | | E(DIHE)=16.377 E(IMPR)=29.898 E(VDW )=64.575 E(ELEC)=127.137 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=9.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : 0.00043 0.00721 -0.01489 ang. mom. [amu A/ps] : 134159.35746 181685.67476-298777.20738 kin. ener. [Kcal/mol] : 0.11753 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-6217.493 E(kin)=8018.724 temperature=374.671 | | Etotal =-14236.217 grad(E)=30.848 E(BOND)=2885.816 E(ANGL)=2652.671 | | E(DIHE)=4100.213 E(IMPR)=703.357 E(VDW )=297.360 E(ELEC)=-24997.686 | | E(HARM)=0.000 E(CDIH)=17.823 E(NCS )=0.000 E(NOE )=104.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6761.059 E(kin)=8081.705 temperature=377.614 | | Etotal =-14842.764 grad(E)=29.974 E(BOND)=2798.860 E(ANGL)=2398.613 | | E(DIHE)=4139.363 E(IMPR)=569.657 E(VDW )=463.847 E(ELEC)=-25362.834 | | E(HARM)=0.000 E(CDIH)=23.798 E(NCS )=0.000 E(NOE )=125.931 | | 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)=-6566.049 E(kin)=8092.334 temperature=378.110 | | Etotal =-14658.383 grad(E)=30.549 E(BOND)=2789.934 E(ANGL)=2484.271 | | E(DIHE)=4134.775 E(IMPR)=574.551 E(VDW )=319.373 E(ELEC)=-25088.705 | | E(HARM)=0.000 E(CDIH)=19.826 E(NCS )=0.000 E(NOE )=107.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.889 E(kin)=78.091 temperature=3.649 | | Etotal =168.898 grad(E)=0.338 E(BOND)=63.219 E(ANGL)=59.438 | | E(DIHE)=15.766 E(IMPR)=38.355 E(VDW )=45.578 E(ELEC)=122.029 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=10.036 | | 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 959654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6845.184 E(kin)=8061.359 temperature=376.663 | | Etotal =-14906.542 grad(E)=30.251 E(BOND)=2803.054 E(ANGL)=2387.403 | | E(DIHE)=4212.345 E(IMPR)=529.953 E(VDW )=437.220 E(ELEC)=-25405.265 | | E(HARM)=0.000 E(CDIH)=20.787 E(NCS )=0.000 E(NOE )=107.960 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6879.107 E(kin)=8038.171 temperature=375.580 | | Etotal =-14917.278 grad(E)=30.240 E(BOND)=2759.933 E(ANGL)=2424.583 | | E(DIHE)=4174.538 E(IMPR)=536.081 E(VDW )=429.899 E(ELEC)=-25369.197 | | E(HARM)=0.000 E(CDIH)=18.110 E(NCS )=0.000 E(NOE )=108.775 | | 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)=49.898 E(kin)=64.385 temperature=3.008 | | Etotal =63.127 grad(E)=0.248 E(BOND)=45.381 E(ANGL)=44.662 | | E(DIHE)=20.358 E(IMPR)=15.624 E(VDW )=21.334 E(ELEC)=41.071 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=7.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6722.578 E(kin)=8065.252 temperature=376.845 | | Etotal =-14787.831 grad(E)=30.395 E(BOND)=2774.933 E(ANGL)=2454.427 | | E(DIHE)=4154.657 E(IMPR)=555.316 E(VDW )=374.636 E(ELEC)=-25228.951 | | E(HARM)=0.000 E(CDIH)=18.968 E(NCS )=0.000 E(NOE )=108.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=208.772 E(kin)=76.520 temperature=3.575 | | Etotal =181.693 grad(E)=0.334 E(BOND)=57.036 E(ANGL)=60.452 | | E(DIHE)=26.959 E(IMPR)=35.037 E(VDW )=65.728 E(ELEC)=167.207 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=8.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 961222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7102.881 E(kin)=8000.393 temperature=373.814 | | Etotal =-15103.274 grad(E)=30.216 E(BOND)=2746.082 E(ANGL)=2394.415 | | E(DIHE)=4140.808 E(IMPR)=539.333 E(VDW )=602.978 E(ELEC)=-25646.129 | | E(HARM)=0.000 E(CDIH)=17.545 E(NCS )=0.000 E(NOE )=101.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7003.358 E(kin)=8056.452 temperature=376.434 | | Etotal =-15059.810 grad(E)=30.069 E(BOND)=2733.825 E(ANGL)=2389.544 | | E(DIHE)=4173.269 E(IMPR)=553.688 E(VDW )=531.021 E(ELEC)=-25560.902 | | E(HARM)=0.000 E(CDIH)=18.379 E(NCS )=0.000 E(NOE )=101.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.266 E(kin)=46.242 temperature=2.161 | | Etotal =94.599 grad(E)=0.241 E(BOND)=48.241 E(ANGL)=34.868 | | E(DIHE)=19.138 E(IMPR)=12.220 E(VDW )=38.350 E(ELEC)=96.231 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=6.685 | | 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)=-6816.172 E(kin)=8062.319 temperature=376.708 | | Etotal =-14878.490 grad(E)=30.286 E(BOND)=2761.231 E(ANGL)=2432.799 | | E(DIHE)=4160.861 E(IMPR)=554.773 E(VDW )=426.765 E(ELEC)=-25339.601 | | E(HARM)=0.000 E(CDIH)=18.772 E(NCS )=0.000 E(NOE )=105.911 | | 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 150 steps ----------------------- | E(kin)+E(total)=222.573 E(kin)=68.070 temperature=3.181 | | Etotal =203.543 grad(E)=0.343 E(BOND)=57.619 E(ANGL)=61.458 | | E(DIHE)=26.146 E(IMPR)=29.475 E(VDW )=93.835 E(ELEC)=214.971 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=8.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 963037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7160.070 E(kin)=8026.985 temperature=375.057 | | Etotal =-15187.055 grad(E)=30.074 E(BOND)=2746.014 E(ANGL)=2356.666 | | E(DIHE)=4148.643 E(IMPR)=520.441 E(VDW )=515.775 E(ELEC)=-25588.257 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=101.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7148.055 E(kin)=8033.658 temperature=375.369 | | Etotal =-15181.713 grad(E)=29.958 E(BOND)=2737.496 E(ANGL)=2373.605 | | E(DIHE)=4142.755 E(IMPR)=536.850 E(VDW )=578.638 E(ELEC)=-25671.048 | | E(HARM)=0.000 E(CDIH)=19.322 E(NCS )=0.000 E(NOE )=100.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.860 E(kin)=43.022 temperature=2.010 | | Etotal =47.823 grad(E)=0.229 E(BOND)=43.313 E(ANGL)=37.033 | | E(DIHE)=11.684 E(IMPR)=9.053 E(VDW )=27.719 E(ELEC)=47.652 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=9.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6899.142 E(kin)=8055.154 temperature=376.373 | | Etotal =-14954.296 grad(E)=30.204 E(BOND)=2755.297 E(ANGL)=2418.001 | | E(DIHE)=4156.334 E(IMPR)=550.292 E(VDW )=464.733 E(ELEC)=-25422.463 | | E(HARM)=0.000 E(CDIH)=18.909 E(NCS )=0.000 E(NOE )=104.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=240.862 E(kin)=63.968 temperature=2.989 | | Etotal =221.096 grad(E)=0.348 E(BOND)=55.359 E(ANGL)=61.908 | | E(DIHE)=24.664 E(IMPR)=27.061 E(VDW )=105.455 E(ELEC)=236.274 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=9.104 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.01006 0.01700 0.01547 ang. mom. [amu A/ps] :-100924.60831 -40999.54665 285473.69124 kin. ener. [Kcal/mol] : 0.27017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-7559.356 E(kin)=7401.886 temperature=345.849 | | Etotal =-14961.242 grad(E)=29.965 E(BOND)=2688.229 E(ANGL)=2432.087 | | E(DIHE)=4148.643 E(IMPR)=728.617 E(VDW )=515.775 E(ELEC)=-25588.257 | | E(HARM)=0.000 E(CDIH)=12.521 E(NCS )=0.000 E(NOE )=101.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8061.002 E(kin)=7537.112 temperature=352.168 | | Etotal =-15598.113 grad(E)=28.993 E(BOND)=2556.913 E(ANGL)=2312.721 | | E(DIHE)=4164.569 E(IMPR)=546.879 E(VDW )=431.464 E(ELEC)=-25734.483 | | E(HARM)=0.000 E(CDIH)=11.976 E(NCS )=0.000 E(NOE )=111.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7870.230 E(kin)=7553.921 temperature=352.953 | | Etotal =-15424.152 grad(E)=29.405 E(BOND)=2594.327 E(ANGL)=2318.363 | | E(DIHE)=4151.492 E(IMPR)=586.459 E(VDW )=451.587 E(ELEC)=-25651.384 | | E(HARM)=0.000 E(CDIH)=18.189 E(NCS )=0.000 E(NOE )=106.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.358 E(kin)=48.965 temperature=2.288 | | Etotal =144.342 grad(E)=0.224 E(BOND)=37.915 E(ANGL)=41.998 | | E(DIHE)=10.320 E(IMPR)=37.496 E(VDW )=32.349 E(ELEC)=53.870 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966004 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8151.042 E(kin)=7451.149 temperature=348.151 | | Etotal =-15602.191 grad(E)=29.261 E(BOND)=2586.200 E(ANGL)=2315.982 | | E(DIHE)=4191.529 E(IMPR)=544.764 E(VDW )=609.316 E(ELEC)=-25979.878 | | E(HARM)=0.000 E(CDIH)=15.563 E(NCS )=0.000 E(NOE )=114.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8114.100 E(kin)=7500.024 temperature=350.435 | | Etotal =-15614.124 grad(E)=29.195 E(BOND)=2580.857 E(ANGL)=2277.839 | | E(DIHE)=4192.353 E(IMPR)=532.400 E(VDW )=559.524 E(ELEC)=-25885.814 | | E(HARM)=0.000 E(CDIH)=16.153 E(NCS )=0.000 E(NOE )=112.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.415 E(kin)=39.440 temperature=1.843 | | Etotal =49.100 grad(E)=0.185 E(BOND)=36.357 E(ANGL)=26.318 | | E(DIHE)=13.232 E(IMPR)=15.351 E(VDW )=47.645 E(ELEC)=86.983 | | E(HARM)=0.000 E(CDIH)=3.081 E(NCS )=0.000 E(NOE )=3.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7992.165 E(kin)=7526.973 temperature=351.694 | | Etotal =-15519.138 grad(E)=29.300 E(BOND)=2587.592 E(ANGL)=2298.101 | | E(DIHE)=4171.923 E(IMPR)=559.429 E(VDW )=505.555 E(ELEC)=-25768.599 | | E(HARM)=0.000 E(CDIH)=17.171 E(NCS )=0.000 E(NOE )=109.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.754 E(kin)=51.988 temperature=2.429 | | Etotal =143.684 grad(E)=0.231 E(BOND)=37.750 E(ANGL)=40.482 | | E(DIHE)=23.626 E(IMPR)=39.388 E(VDW )=67.608 E(ELEC)=137.744 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=5.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 966235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8274.244 E(kin)=7478.483 temperature=349.428 | | Etotal =-15752.727 grad(E)=29.190 E(BOND)=2556.358 E(ANGL)=2323.967 | | E(DIHE)=4151.506 E(IMPR)=506.912 E(VDW )=544.437 E(ELEC)=-25959.089 | | E(HARM)=0.000 E(CDIH)=19.650 E(NCS )=0.000 E(NOE )=103.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8200.476 E(kin)=7508.027 temperature=350.809 | | Etotal =-15708.503 grad(E)=29.027 E(BOND)=2560.086 E(ANGL)=2318.924 | | E(DIHE)=4175.492 E(IMPR)=508.508 E(VDW )=564.838 E(ELEC)=-25961.275 | | E(HARM)=0.000 E(CDIH)=14.346 E(NCS )=0.000 E(NOE )=110.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.211 E(kin)=37.241 temperature=1.740 | | Etotal =56.002 grad(E)=0.156 E(BOND)=40.244 E(ANGL)=30.001 | | E(DIHE)=15.800 E(IMPR)=13.553 E(VDW )=31.050 E(ELEC)=32.007 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=3.997 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8061.602 E(kin)=7520.657 temperature=351.399 | | Etotal =-15582.260 grad(E)=29.209 E(BOND)=2578.423 E(ANGL)=2305.042 | | E(DIHE)=4173.112 E(IMPR)=542.456 E(VDW )=525.316 E(ELEC)=-25832.824 | | E(HARM)=0.000 E(CDIH)=16.229 E(NCS )=0.000 E(NOE )=109.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.845 E(kin)=48.414 temperature=2.262 | | Etotal =150.922 grad(E)=0.245 E(BOND)=40.719 E(ANGL)=38.586 | | E(DIHE)=21.405 E(IMPR)=40.886 E(VDW )=64.417 E(ELEC)=145.740 | | E(HARM)=0.000 E(CDIH)=3.560 E(NCS )=0.000 E(NOE )=5.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8264.237 E(kin)=7465.058 temperature=348.801 | | Etotal =-15729.295 grad(E)=29.112 E(BOND)=2487.052 E(ANGL)=2352.523 | | E(DIHE)=4148.607 E(IMPR)=562.333 E(VDW )=649.238 E(ELEC)=-26037.342 | | E(HARM)=0.000 E(CDIH)=16.470 E(NCS )=0.000 E(NOE )=91.824 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8281.677 E(kin)=7488.695 temperature=349.906 | | Etotal =-15770.371 grad(E)=28.949 E(BOND)=2563.997 E(ANGL)=2296.491 | | E(DIHE)=4146.519 E(IMPR)=534.549 E(VDW )=597.982 E(ELEC)=-26028.637 | | E(HARM)=0.000 E(CDIH)=17.636 E(NCS )=0.000 E(NOE )=101.091 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.136 E(kin)=38.162 temperature=1.783 | | Etotal =40.726 grad(E)=0.193 E(BOND)=36.905 E(ANGL)=34.983 | | E(DIHE)=13.503 E(IMPR)=23.404 E(VDW )=28.129 E(ELEC)=51.624 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=11.495 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8116.621 E(kin)=7512.667 temperature=351.026 | | Etotal =-15629.287 grad(E)=29.144 E(BOND)=2574.817 E(ANGL)=2302.904 | | E(DIHE)=4166.464 E(IMPR)=540.479 E(VDW )=543.483 E(ELEC)=-25881.778 | | E(HARM)=0.000 E(CDIH)=16.581 E(NCS )=0.000 E(NOE )=107.762 | | 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 200 steps ----------------------- | E(kin)+E(total)=177.679 E(kin)=48.099 temperature=2.247 | | Etotal =155.347 grad(E)=0.259 E(BOND)=40.287 E(ANGL)=37.899 | | E(DIHE)=22.843 E(IMPR)=37.449 E(VDW )=65.575 E(ELEC)=154.226 | | E(HARM)=0.000 E(CDIH)=3.499 E(NCS )=0.000 E(NOE )=8.169 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : 0.00312 0.00469 0.03257 ang. mom. [amu A/ps] :-252760.06677-259374.67124-443704.32234 kin. ener. [Kcal/mol] : 0.46868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-8503.564 E(kin)=6974.379 temperature=325.874 | | Etotal =-15477.943 grad(E)=29.182 E(BOND)=2438.982 E(ANGL)=2427.013 | | E(DIHE)=4148.607 E(IMPR)=787.266 E(VDW )=649.238 E(ELEC)=-26037.342 | | E(HARM)=0.000 E(CDIH)=16.470 E(NCS )=0.000 E(NOE )=91.824 | | 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 969192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9279.409 E(kin)=6973.466 temperature=325.832 | | Etotal =-16252.875 grad(E)=27.980 E(BOND)=2398.157 E(ANGL)=2179.635 | | E(DIHE)=4173.822 E(IMPR)=542.513 E(VDW )=562.053 E(ELEC)=-26228.573 | | E(HARM)=0.000 E(CDIH)=19.155 E(NCS )=0.000 E(NOE )=100.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8998.914 E(kin)=7049.976 temperature=329.407 | | Etotal =-16048.889 grad(E)=28.534 E(BOND)=2471.407 E(ANGL)=2222.375 | | E(DIHE)=4161.070 E(IMPR)=574.594 E(VDW )=575.646 E(ELEC)=-26171.648 | | E(HARM)=0.000 E(CDIH)=17.699 E(NCS )=0.000 E(NOE )=99.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=247.815 E(kin)=65.335 temperature=3.053 | | Etotal =204.857 grad(E)=0.309 E(BOND)=47.086 E(ANGL)=50.026 | | E(DIHE)=8.105 E(IMPR)=56.732 E(VDW )=22.233 E(ELEC)=62.696 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=6.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9494.588 E(kin)=6991.215 temperature=326.661 | | Etotal =-16485.803 grad(E)=27.794 E(BOND)=2392.481 E(ANGL)=2130.331 | | E(DIHE)=4225.944 E(IMPR)=508.215 E(VDW )=596.945 E(ELEC)=-26456.181 | | E(HARM)=0.000 E(CDIH)=9.406 E(NCS )=0.000 E(NOE )=107.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9353.802 E(kin)=6982.480 temperature=326.253 | | Etotal =-16336.282 grad(E)=28.170 E(BOND)=2430.174 E(ANGL)=2154.712 | | E(DIHE)=4203.662 E(IMPR)=513.420 E(VDW )=569.263 E(ELEC)=-26318.722 | | E(HARM)=0.000 E(CDIH)=12.540 E(NCS )=0.000 E(NOE )=98.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.361 E(kin)=44.039 temperature=2.058 | | Etotal =107.358 grad(E)=0.225 E(BOND)=33.991 E(ANGL)=29.569 | | E(DIHE)=12.117 E(IMPR)=19.405 E(VDW )=24.465 E(ELEC)=93.829 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=4.260 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9176.358 E(kin)=7016.228 temperature=327.830 | | Etotal =-16192.586 grad(E)=28.352 E(BOND)=2450.790 E(ANGL)=2188.543 | | E(DIHE)=4182.366 E(IMPR)=544.007 E(VDW )=572.454 E(ELEC)=-26245.185 | | E(HARM)=0.000 E(CDIH)=15.120 E(NCS )=0.000 E(NOE )=99.318 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=257.616 E(kin)=65.138 temperature=3.044 | | Etotal =217.703 grad(E)=0.325 E(BOND)=45.949 E(ANGL)=53.226 | | E(DIHE)=23.659 E(IMPR)=52.279 E(VDW )=23.593 E(ELEC)=108.513 | | E(HARM)=0.000 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=5.550 | | 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 969898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9436.943 E(kin)=6970.182 temperature=325.678 | | Etotal =-16407.125 grad(E)=27.806 E(BOND)=2465.625 E(ANGL)=2139.018 | | E(DIHE)=4191.227 E(IMPR)=476.583 E(VDW )=623.281 E(ELEC)=-26428.081 | | E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=117.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9470.424 E(kin)=6947.905 temperature=324.637 | | Etotal =-16418.329 grad(E)=27.987 E(BOND)=2417.144 E(ANGL)=2148.917 | | E(DIHE)=4214.029 E(IMPR)=480.074 E(VDW )=628.800 E(ELEC)=-26425.014 | | E(HARM)=0.000 E(CDIH)=14.245 E(NCS )=0.000 E(NOE )=103.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.768 E(kin)=34.411 temperature=1.608 | | Etotal =39.568 grad(E)=0.234 E(BOND)=32.413 E(ANGL)=30.912 | | E(DIHE)=16.561 E(IMPR)=14.847 E(VDW )=19.133 E(ELEC)=29.905 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=8.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9274.380 E(kin)=6993.453 temperature=326.766 | | Etotal =-16267.833 grad(E)=28.230 E(BOND)=2439.575 E(ANGL)=2175.335 | | E(DIHE)=4192.920 E(IMPR)=522.696 E(VDW )=591.236 E(ELEC)=-26305.128 | | E(HARM)=0.000 E(CDIH)=14.828 E(NCS )=0.000 E(NOE )=100.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.100 E(kin)=65.274 temperature=3.050 | | Etotal =208.429 grad(E)=0.344 E(BOND)=44.825 E(ANGL)=50.558 | | E(DIHE)=26.218 E(IMPR)=52.951 E(VDW )=34.621 E(ELEC)=123.832 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=7.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 971157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9517.816 E(kin)=6988.262 temperature=326.523 | | Etotal =-16506.078 grad(E)=27.949 E(BOND)=2422.193 E(ANGL)=2109.902 | | E(DIHE)=4178.641 E(IMPR)=487.674 E(VDW )=633.580 E(ELEC)=-26458.443 | | E(HARM)=0.000 E(CDIH)=18.919 E(NCS )=0.000 E(NOE )=101.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9472.348 E(kin)=6967.604 temperature=325.558 | | Etotal =-16439.951 grad(E)=27.932 E(BOND)=2412.005 E(ANGL)=2159.479 | | E(DIHE)=4167.393 E(IMPR)=495.389 E(VDW )=659.596 E(ELEC)=-26455.136 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=106.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.826 E(kin)=37.740 temperature=1.763 | | Etotal =42.802 grad(E)=0.250 E(BOND)=33.710 E(ANGL)=33.293 | | E(DIHE)=7.428 E(IMPR)=13.447 E(VDW )=28.148 E(ELEC)=33.315 | | E(HARM)=0.000 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=10.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9323.872 E(kin)=6986.991 temperature=326.464 | | Etotal =-16310.863 grad(E)=28.156 E(BOND)=2432.682 E(ANGL)=2171.371 | | E(DIHE)=4186.539 E(IMPR)=515.869 E(VDW )=608.326 E(ELEC)=-26342.630 | | E(HARM)=0.000 E(CDIH)=14.770 E(NCS )=0.000 E(NOE )=102.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=234.720 E(kin)=60.637 temperature=2.833 | | Etotal =196.455 grad(E)=0.348 E(BOND)=43.973 E(ANGL)=47.343 | | E(DIHE)=25.525 E(IMPR)=47.832 E(VDW )=44.421 E(ELEC)=126.481 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=8.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.00759 -0.00294 -0.00103 ang. mom. [amu A/ps] : -93430.73461 182252.14542 76041.72041 kin. ener. [Kcal/mol] : 0.02891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-9818.500 E(kin)=6478.486 temperature=302.704 | | Etotal =-16296.986 grad(E)=28.082 E(BOND)=2374.454 E(ANGL)=2174.964 | | E(DIHE)=4178.641 E(IMPR)=679.442 E(VDW )=633.580 E(ELEC)=-26458.443 | | E(HARM)=0.000 E(CDIH)=18.919 E(NCS )=0.000 E(NOE )=101.456 | | 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 973002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10503.442 E(kin)=6440.105 temperature=300.911 | | Etotal =-16943.547 grad(E)=27.509 E(BOND)=2366.813 E(ANGL)=2031.473 | | E(DIHE)=4222.806 E(IMPR)=467.517 E(VDW )=647.576 E(ELEC)=-26793.871 | | E(HARM)=0.000 E(CDIH)=8.711 E(NCS )=0.000 E(NOE )=105.429 | | 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)=-10249.663 E(kin)=6504.750 temperature=303.931 | | Etotal =-16754.413 grad(E)=27.596 E(BOND)=2366.579 E(ANGL)=2060.282 | | E(DIHE)=4185.964 E(IMPR)=516.662 E(VDW )=623.376 E(ELEC)=-26623.883 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=103.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.662 E(kin)=58.538 temperature=2.735 | | Etotal =175.362 grad(E)=0.245 E(BOND)=38.375 E(ANGL)=42.279 | | E(DIHE)=11.018 E(IMPR)=53.478 E(VDW )=17.515 E(ELEC)=92.590 | | E(HARM)=0.000 E(CDIH)=3.107 E(NCS )=0.000 E(NOE )=4.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10711.282 E(kin)=6421.668 temperature=300.049 | | Etotal =-17132.950 grad(E)=27.397 E(BOND)=2388.468 E(ANGL)=2006.486 | | E(DIHE)=4216.550 E(IMPR)=483.749 E(VDW )=711.477 E(ELEC)=-27063.998 | | E(HARM)=0.000 E(CDIH)=14.667 E(NCS )=0.000 E(NOE )=109.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10598.988 E(kin)=6446.132 temperature=301.192 | | Etotal =-17045.120 grad(E)=27.256 E(BOND)=2337.618 E(ANGL)=2006.170 | | E(DIHE)=4230.117 E(IMPR)=457.205 E(VDW )=751.244 E(ELEC)=-26945.208 | | E(HARM)=0.000 E(CDIH)=13.931 E(NCS )=0.000 E(NOE )=103.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.340 E(kin)=36.015 temperature=1.683 | | Etotal =64.261 grad(E)=0.179 E(BOND)=31.245 E(ANGL)=25.577 | | E(DIHE)=10.711 E(IMPR)=10.415 E(VDW )=38.095 E(ELEC)=65.232 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=7.061 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10424.326 E(kin)=6475.441 temperature=302.562 | | Etotal =-16899.766 grad(E)=27.426 E(BOND)=2352.098 E(ANGL)=2033.226 | | E(DIHE)=4208.041 E(IMPR)=486.933 E(VDW )=687.310 E(ELEC)=-26784.545 | | E(HARM)=0.000 E(CDIH)=13.676 E(NCS )=0.000 E(NOE )=103.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=231.079 E(kin)=56.753 temperature=2.652 | | Etotal =196.388 grad(E)=0.274 E(BOND)=37.870 E(ANGL)=44.192 | | E(DIHE)=24.605 E(IMPR)=48.662 E(VDW )=70.474 E(ELEC)=179.517 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=6.082 | | 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 974093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10804.898 E(kin)=6513.717 temperature=304.350 | | Etotal =-17318.614 grad(E)=26.438 E(BOND)=2265.602 E(ANGL)=1967.359 | | E(DIHE)=4195.629 E(IMPR)=459.510 E(VDW )=741.704 E(ELEC)=-27061.624 | | E(HARM)=0.000 E(CDIH)=21.432 E(NCS )=0.000 E(NOE )=91.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10763.989 E(kin)=6431.396 temperature=300.504 | | Etotal =-17195.385 grad(E)=27.077 E(BOND)=2315.895 E(ANGL)=1999.785 | | E(DIHE)=4217.462 E(IMPR)=468.962 E(VDW )=765.101 E(ELEC)=-27066.959 | | E(HARM)=0.000 E(CDIH)=14.243 E(NCS )=0.000 E(NOE )=90.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.171 E(kin)=46.079 temperature=2.153 | | Etotal =51.502 grad(E)=0.316 E(BOND)=40.297 E(ANGL)=26.446 | | E(DIHE)=13.202 E(IMPR)=10.733 E(VDW )=24.316 E(ELEC)=27.724 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=9.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10537.547 E(kin)=6460.759 temperature=301.876 | | Etotal =-16998.306 grad(E)=27.310 E(BOND)=2340.030 E(ANGL)=2022.079 | | E(DIHE)=4211.181 E(IMPR)=480.943 E(VDW )=713.241 E(ELEC)=-26878.683 | | E(HARM)=0.000 E(CDIH)=13.865 E(NCS )=0.000 E(NOE )=99.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=247.821 E(kin)=57.325 temperature=2.678 | | Etotal =214.514 grad(E)=0.332 E(BOND)=42.292 E(ANGL)=42.232 | | E(DIHE)=21.942 E(IMPR)=41.095 E(VDW )=69.663 E(ELEC)=198.657 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=9.561 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 974804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975577 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10847.654 E(kin)=6366.286 temperature=297.462 | | Etotal =-17213.940 grad(E)=27.242 E(BOND)=2342.442 E(ANGL)=2043.726 | | E(DIHE)=4168.359 E(IMPR)=493.039 E(VDW )=755.690 E(ELEC)=-27117.182 | | E(HARM)=0.000 E(CDIH)=7.000 E(NCS )=0.000 E(NOE )=92.987 | | 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)=-10837.302 E(kin)=6424.342 temperature=300.174 | | Etotal =-17261.644 grad(E)=27.069 E(BOND)=2306.966 E(ANGL)=2002.582 | | E(DIHE)=4173.172 E(IMPR)=483.679 E(VDW )=710.607 E(ELEC)=-27056.083 | | E(HARM)=0.000 E(CDIH)=14.979 E(NCS )=0.000 E(NOE )=102.455 | | 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)=38.331 E(kin)=38.430 temperature=1.796 | | Etotal =52.433 grad(E)=0.247 E(BOND)=33.605 E(ANGL)=36.953 | | E(DIHE)=13.553 E(IMPR)=9.345 E(VDW )=44.037 E(ELEC)=52.307 | | E(HARM)=0.000 E(CDIH)=3.606 E(NCS )=0.000 E(NOE )=6.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10612.486 E(kin)=6451.655 temperature=301.450 | | Etotal =-17064.140 grad(E)=27.250 E(BOND)=2331.764 E(ANGL)=2017.205 | | E(DIHE)=4201.679 E(IMPR)=481.627 E(VDW )=712.582 E(ELEC)=-26923.033 | | E(HARM)=0.000 E(CDIH)=14.143 E(NCS )=0.000 E(NOE )=99.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=251.548 E(kin)=55.520 temperature=2.594 | | Etotal =219.550 grad(E)=0.330 E(BOND)=42.764 E(ANGL)=41.837 | | E(DIHE)=26.036 E(IMPR)=35.914 E(VDW )=64.232 E(ELEC)=190.219 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=8.988 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.00053 -0.02319 -0.01393 ang. mom. [amu A/ps] : 17427.86849 227896.33397 114128.73156 kin. ener. [Kcal/mol] : 0.31409 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-11222.069 E(kin)=5799.890 temperature=270.997 | | Etotal =-17021.959 grad(E)=27.575 E(BOND)=2299.673 E(ANGL)=2113.996 | | E(DIHE)=4168.359 E(IMPR)=657.519 E(VDW )=755.690 E(ELEC)=-27117.182 | | E(HARM)=0.000 E(CDIH)=7.000 E(NCS )=0.000 E(NOE )=92.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 976082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11898.812 E(kin)=5949.152 temperature=277.971 | | Etotal =-17847.963 grad(E)=26.103 E(BOND)=2163.787 E(ANGL)=1876.996 | | E(DIHE)=4192.371 E(IMPR)=450.419 E(VDW )=724.620 E(ELEC)=-27374.023 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=106.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11610.487 E(kin)=5970.128 temperature=278.951 | | Etotal =-17580.615 grad(E)=26.663 E(BOND)=2248.053 E(ANGL)=1914.212 | | E(DIHE)=4171.623 E(IMPR)=485.073 E(VDW )=693.471 E(ELEC)=-27212.755 | | E(HARM)=0.000 E(CDIH)=13.704 E(NCS )=0.000 E(NOE )=106.004 | | 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 50 steps ----------------------- | E(kin)+E(total)=212.458 E(kin)=46.985 temperature=2.195 | | Etotal =190.832 grad(E)=0.304 E(BOND)=42.585 E(ANGL)=53.195 | | E(DIHE)=12.921 E(IMPR)=38.286 E(VDW )=23.583 E(ELEC)=97.532 | | E(HARM)=0.000 E(CDIH)=2.227 E(NCS )=0.000 E(NOE )=6.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 976224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12066.325 E(kin)=5890.031 temperature=275.209 | | Etotal =-17956.356 grad(E)=26.235 E(BOND)=2209.674 E(ANGL)=1863.038 | | E(DIHE)=4203.862 E(IMPR)=446.134 E(VDW )=954.235 E(ELEC)=-27738.472 | | E(HARM)=0.000 E(CDIH)=12.806 E(NCS )=0.000 E(NOE )=92.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11943.054 E(kin)=5905.832 temperature=275.947 | | Etotal =-17848.887 grad(E)=26.287 E(BOND)=2215.698 E(ANGL)=1875.670 | | E(DIHE)=4203.961 E(IMPR)=447.722 E(VDW )=860.515 E(ELEC)=-27561.710 | | E(HARM)=0.000 E(CDIH)=12.622 E(NCS )=0.000 E(NOE )=96.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.126 E(kin)=36.971 temperature=1.727 | | Etotal =76.001 grad(E)=0.130 E(BOND)=42.811 E(ANGL)=22.760 | | E(DIHE)=8.049 E(IMPR)=10.556 E(VDW )=50.371 E(ELEC)=102.528 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=6.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11776.771 E(kin)=5937.980 temperature=277.449 | | Etotal =-17714.751 grad(E)=26.475 E(BOND)=2231.876 E(ANGL)=1894.941 | | E(DIHE)=4187.792 E(IMPR)=466.397 E(VDW )=776.993 E(ELEC)=-27387.232 | | E(HARM)=0.000 E(CDIH)=13.163 E(NCS )=0.000 E(NOE )=101.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=227.462 E(kin)=53.110 temperature=2.482 | | Etotal =197.709 grad(E)=0.300 E(BOND)=45.660 E(ANGL)=45.224 | | E(DIHE)=19.424 E(IMPR)=33.725 E(VDW )=92.318 E(ELEC)=201.133 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=8.242 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 977448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12123.319 E(kin)=5874.293 temperature=274.473 | | Etotal =-17997.612 grad(E)=26.154 E(BOND)=2181.597 E(ANGL)=1884.807 | | E(DIHE)=4186.930 E(IMPR)=424.898 E(VDW )=930.078 E(ELEC)=-27711.502 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=97.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12075.826 E(kin)=5892.296 temperature=275.315 | | Etotal =-17968.122 grad(E)=26.132 E(BOND)=2205.112 E(ANGL)=1849.947 | | E(DIHE)=4206.229 E(IMPR)=442.338 E(VDW )=932.193 E(ELEC)=-27712.004 | | E(HARM)=0.000 E(CDIH)=13.684 E(NCS )=0.000 E(NOE )=94.380 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.436 E(kin)=30.906 temperature=1.444 | | Etotal =37.913 grad(E)=0.110 E(BOND)=35.967 E(ANGL)=26.728 | | E(DIHE)=6.872 E(IMPR)=11.660 E(VDW )=25.935 E(ELEC)=47.473 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=8.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11876.456 E(kin)=5922.752 temperature=276.738 | | Etotal =-17799.208 grad(E)=26.360 E(BOND)=2222.954 E(ANGL)=1879.943 | | E(DIHE)=4193.938 E(IMPR)=458.377 E(VDW )=828.726 E(ELEC)=-27495.490 | | E(HARM)=0.000 E(CDIH)=13.337 E(NCS )=0.000 E(NOE )=99.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.437 E(kin)=51.601 temperature=2.411 | | Etotal =202.001 grad(E)=0.300 E(BOND)=44.501 E(ANGL)=45.293 | | E(DIHE)=18.515 E(IMPR)=30.532 E(VDW )=106.107 E(ELEC)=226.186 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=8.833 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 979546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12133.655 E(kin)=5863.450 temperature=273.967 | | Etotal =-17997.105 grad(E)=26.312 E(BOND)=2170.462 E(ANGL)=1839.740 | | E(DIHE)=4198.920 E(IMPR)=449.000 E(VDW )=857.153 E(ELEC)=-27635.383 | | E(HARM)=0.000 E(CDIH)=14.121 E(NCS )=0.000 E(NOE )=108.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12134.215 E(kin)=5887.405 temperature=275.086 | | Etotal =-18021.620 grad(E)=26.067 E(BOND)=2197.209 E(ANGL)=1828.544 | | E(DIHE)=4190.901 E(IMPR)=446.452 E(VDW )=870.644 E(ELEC)=-27671.299 | | E(HARM)=0.000 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=104.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.710 E(kin)=33.711 temperature=1.575 | | Etotal =34.278 grad(E)=0.209 E(BOND)=41.323 E(ANGL)=29.351 | | E(DIHE)=9.304 E(IMPR)=9.616 E(VDW )=23.187 E(ELEC)=36.134 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=4.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11940.896 E(kin)=5913.915 temperature=276.325 | | Etotal =-17854.811 grad(E)=26.287 E(BOND)=2216.518 E(ANGL)=1867.093 | | E(DIHE)=4193.179 E(IMPR)=455.396 E(VDW )=839.206 E(ELEC)=-27539.442 | | E(HARM)=0.000 E(CDIH)=12.802 E(NCS )=0.000 E(NOE )=100.437 | | 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)=230.988 E(kin)=50.153 temperature=2.343 | | Etotal =200.430 grad(E)=0.308 E(BOND)=45.127 E(ANGL)=47.427 | | E(DIHE)=16.748 E(IMPR)=27.367 E(VDW )=94.381 E(ELEC)=210.931 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=8.307 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : 0.00872 0.00436 -0.00281 ang. mom. [amu A/ps] : -55936.51080 158844.18591 38498.20246 kin. ener. [Kcal/mol] : 0.04415 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-12486.877 E(kin)=5341.698 temperature=249.588 | | Etotal =-17828.575 grad(E)=26.837 E(BOND)=2130.005 E(ANGL)=1900.969 | | E(DIHE)=4198.920 E(IMPR)=596.759 E(VDW )=857.153 E(ELEC)=-27635.383 | | E(HARM)=0.000 E(CDIH)=14.121 E(NCS )=0.000 E(NOE )=108.881 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 981615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 981641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13177.746 E(kin)=5388.843 temperature=251.791 | | Etotal =-18566.590 grad(E)=25.465 E(BOND)=2080.695 E(ANGL)=1758.925 | | E(DIHE)=4199.644 E(IMPR)=418.483 E(VDW )=791.590 E(ELEC)=-27919.353 | | E(HARM)=0.000 E(CDIH)=12.713 E(NCS )=0.000 E(NOE )=90.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12908.886 E(kin)=5435.337 temperature=253.963 | | Etotal =-18344.223 grad(E)=25.773 E(BOND)=2110.303 E(ANGL)=1763.784 | | E(DIHE)=4193.016 E(IMPR)=456.589 E(VDW )=775.550 E(ELEC)=-27756.989 | | E(HARM)=0.000 E(CDIH)=11.927 E(NCS )=0.000 E(NOE )=101.598 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=209.298 E(kin)=43.868 temperature=2.050 | | Etotal =177.980 grad(E)=0.318 E(BOND)=36.991 E(ANGL)=27.728 | | E(DIHE)=9.010 E(IMPR)=31.116 E(VDW )=30.429 E(ELEC)=95.838 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=9.091 | | 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 982437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13277.868 E(kin)=5335.425 temperature=249.295 | | Etotal =-18613.293 grad(E)=25.375 E(BOND)=2107.656 E(ANGL)=1732.286 | | E(DIHE)=4201.485 E(IMPR)=431.287 E(VDW )=967.469 E(ELEC)=-28151.947 | | E(HARM)=0.000 E(CDIH)=10.595 E(NCS )=0.000 E(NOE )=87.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13267.559 E(kin)=5361.412 temperature=250.509 | | Etotal =-18628.971 grad(E)=25.307 E(BOND)=2079.856 E(ANGL)=1727.529 | | E(DIHE)=4196.424 E(IMPR)=422.202 E(VDW )=900.618 E(ELEC)=-28058.462 | | E(HARM)=0.000 E(CDIH)=11.055 E(NCS )=0.000 E(NOE )=91.807 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.071 E(kin)=32.166 temperature=1.503 | | Etotal =44.324 grad(E)=0.140 E(BOND)=34.520 E(ANGL)=23.058 | | E(DIHE)=7.452 E(IMPR)=10.445 E(VDW )=61.137 E(ELEC)=78.896 | | E(HARM)=0.000 E(CDIH)=2.172 E(NCS )=0.000 E(NOE )=9.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13088.222 E(kin)=5398.375 temperature=252.236 | | Etotal =-18486.597 grad(E)=25.540 E(BOND)=2095.080 E(ANGL)=1745.656 | | E(DIHE)=4194.720 E(IMPR)=439.395 E(VDW )=838.084 E(ELEC)=-27907.725 | | E(HARM)=0.000 E(CDIH)=11.491 E(NCS )=0.000 E(NOE )=96.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=234.597 E(kin)=53.345 temperature=2.493 | | Etotal =192.591 grad(E)=0.339 E(BOND)=38.881 E(ANGL)=31.287 | | E(DIHE)=8.442 E(IMPR)=28.884 E(VDW )=79.008 E(ELEC)=174.431 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=10.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 984590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13379.281 E(kin)=5329.331 temperature=249.010 | | Etotal =-18708.612 grad(E)=25.226 E(BOND)=2046.211 E(ANGL)=1722.226 | | E(DIHE)=4189.095 E(IMPR)=406.382 E(VDW )=985.912 E(ELEC)=-28171.244 | | E(HARM)=0.000 E(CDIH)=12.697 E(NCS )=0.000 E(NOE )=100.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13345.206 E(kin)=5362.551 temperature=250.563 | | Etotal =-18707.757 grad(E)=25.214 E(BOND)=2072.034 E(ANGL)=1727.327 | | E(DIHE)=4194.164 E(IMPR)=416.222 E(VDW )=930.613 E(ELEC)=-28151.324 | | E(HARM)=0.000 E(CDIH)=12.801 E(NCS )=0.000 E(NOE )=90.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.916 E(kin)=32.154 temperature=1.502 | | Etotal =44.990 grad(E)=0.161 E(BOND)=32.819 E(ANGL)=22.676 | | E(DIHE)=7.953 E(IMPR)=13.447 E(VDW )=35.680 E(ELEC)=46.393 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13173.883 E(kin)=5386.433 temperature=251.678 | | Etotal =-18560.317 grad(E)=25.431 E(BOND)=2087.398 E(ANGL)=1739.546 | | E(DIHE)=4194.534 E(IMPR)=431.671 E(VDW )=868.927 E(ELEC)=-27988.925 | | E(HARM)=0.000 E(CDIH)=11.928 E(NCS )=0.000 E(NOE )=94.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=227.869 E(kin)=50.269 temperature=2.349 | | Etotal =190.450 grad(E)=0.330 E(BOND)=38.534 E(ANGL)=29.977 | | E(DIHE)=8.286 E(IMPR)=27.126 E(VDW )=80.551 E(ELEC)=184.901 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=9.172 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 988354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13446.367 E(kin)=5345.290 temperature=249.756 | | Etotal =-18791.658 grad(E)=25.328 E(BOND)=2060.181 E(ANGL)=1697.900 | | E(DIHE)=4176.189 E(IMPR)=403.282 E(VDW )=1018.668 E(ELEC)=-28253.662 | | E(HARM)=0.000 E(CDIH)=6.902 E(NCS )=0.000 E(NOE )=98.882 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13421.968 E(kin)=5360.111 temperature=250.449 | | Etotal =-18782.079 grad(E)=25.134 E(BOND)=2069.065 E(ANGL)=1734.418 | | E(DIHE)=4175.052 E(IMPR)=411.144 E(VDW )=992.029 E(ELEC)=-28278.754 | | E(HARM)=0.000 E(CDIH)=11.959 E(NCS )=0.000 E(NOE )=103.007 | | 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)=24.938 E(kin)=22.043 temperature=1.030 | | Etotal =29.268 grad(E)=0.132 E(BOND)=22.499 E(ANGL)=21.671 | | E(DIHE)=6.879 E(IMPR)=12.160 E(VDW )=15.665 E(ELEC)=40.484 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=4.463 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13235.905 E(kin)=5379.853 temperature=251.371 | | Etotal =-18615.758 grad(E)=25.357 E(BOND)=2082.815 E(ANGL)=1738.264 | | E(DIHE)=4189.664 E(IMPR)=426.539 E(VDW )=899.703 E(ELEC)=-28061.382 | | E(HARM)=0.000 E(CDIH)=11.935 E(NCS )=0.000 E(NOE )=96.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.030 E(kin)=46.332 temperature=2.165 | | Etotal =191.412 grad(E)=0.320 E(BOND)=36.100 E(ANGL)=28.219 | | E(DIHE)=11.597 E(IMPR)=25.842 E(VDW )=88.142 E(ELEC)=204.453 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=9.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.03732 0.01204 -0.02942 ang. mom. [amu A/ps] : 129445.55171 279580.00774 165729.04897 kin. ener. [Kcal/mol] : 1.03123 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-13829.484 E(kin)=4809.626 temperature=224.727 | | Etotal =-18639.110 grad(E)=26.025 E(BOND)=2022.081 E(ANGL)=1759.807 | | E(DIHE)=4176.189 E(IMPR)=532.024 E(VDW )=1018.668 E(ELEC)=-28253.662 | | E(HARM)=0.000 E(CDIH)=6.902 E(NCS )=0.000 E(NOE )=98.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14459.142 E(kin)=4866.432 temperature=227.382 | | Etotal =-19325.573 grad(E)=24.527 E(BOND)=1948.890 E(ANGL)=1586.855 | | E(DIHE)=4182.689 E(IMPR)=361.804 E(VDW )=922.542 E(ELEC)=-28446.731 | | E(HARM)=0.000 E(CDIH)=8.829 E(NCS )=0.000 E(NOE )=109.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14213.335 E(kin)=4892.687 temperature=228.608 | | Etotal =-19106.023 grad(E)=24.800 E(BOND)=1996.975 E(ANGL)=1626.601 | | E(DIHE)=4182.313 E(IMPR)=401.184 E(VDW )=938.338 E(ELEC)=-28366.624 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=105.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.529 E(kin)=38.548 temperature=1.801 | | Etotal =161.980 grad(E)=0.280 E(BOND)=31.541 E(ANGL)=39.222 | | E(DIHE)=7.213 E(IMPR)=28.287 E(VDW )=30.303 E(ELEC)=70.658 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991129 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14609.072 E(kin)=4805.335 temperature=224.527 | | Etotal =-19414.406 grad(E)=24.091 E(BOND)=1906.724 E(ANGL)=1616.027 | | E(DIHE)=4198.569 E(IMPR)=384.942 E(VDW )=1041.572 E(ELEC)=-28658.230 | | E(HARM)=0.000 E(CDIH)=13.888 E(NCS )=0.000 E(NOE )=82.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14525.286 E(kin)=4831.699 temperature=225.759 | | Etotal =-19356.985 grad(E)=24.411 E(BOND)=1968.574 E(ANGL)=1580.710 | | E(DIHE)=4196.665 E(IMPR)=377.228 E(VDW )=989.858 E(ELEC)=-28577.587 | | E(HARM)=0.000 E(CDIH)=10.064 E(NCS )=0.000 E(NOE )=97.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.989 E(kin)=25.958 temperature=1.213 | | Etotal =49.350 grad(E)=0.141 E(BOND)=36.987 E(ANGL)=23.402 | | E(DIHE)=7.684 E(IMPR)=8.992 E(VDW )=31.602 E(ELEC)=64.147 | | E(HARM)=0.000 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=12.496 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14369.311 E(kin)=4862.193 temperature=227.184 | | Etotal =-19231.504 grad(E)=24.606 E(BOND)=1982.775 E(ANGL)=1603.656 | | E(DIHE)=4189.489 E(IMPR)=389.206 E(VDW )=964.098 E(ELEC)=-28472.105 | | E(HARM)=0.000 E(CDIH)=9.999 E(NCS )=0.000 E(NOE )=101.380 | | 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)=207.026 E(kin)=44.830 temperature=2.095 | | Etotal =173.442 grad(E)=0.294 E(BOND)=37.190 E(ANGL)=39.617 | | E(DIHE)=10.346 E(IMPR)=24.166 E(VDW )=40.275 E(ELEC)=125.220 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=10.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 991919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 992855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14635.657 E(kin)=4882.409 temperature=228.128 | | Etotal =-19518.066 grad(E)=23.903 E(BOND)=1923.939 E(ANGL)=1592.135 | | E(DIHE)=4198.245 E(IMPR)=354.897 E(VDW )=1128.642 E(ELEC)=-28804.679 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=81.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14592.342 E(kin)=4819.736 temperature=225.200 | | Etotal =-19412.078 grad(E)=24.306 E(BOND)=1968.870 E(ANGL)=1570.422 | | E(DIHE)=4201.039 E(IMPR)=377.174 E(VDW )=1083.450 E(ELEC)=-28710.908 | | E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=85.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.833 E(kin)=30.255 temperature=1.414 | | Etotal =38.515 grad(E)=0.173 E(BOND)=37.596 E(ANGL)=24.142 | | E(DIHE)=8.235 E(IMPR)=12.158 E(VDW )=20.298 E(ELEC)=61.559 | | E(HARM)=0.000 E(CDIH)=2.063 E(NCS )=0.000 E(NOE )=4.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14443.655 E(kin)=4848.041 temperature=226.522 | | Etotal =-19291.695 grad(E)=24.506 E(BOND)=1978.140 E(ANGL)=1592.578 | | E(DIHE)=4193.339 E(IMPR)=385.195 E(VDW )=1003.882 E(ELEC)=-28551.706 | | E(HARM)=0.000 E(CDIH)=10.794 E(NCS )=0.000 E(NOE )=96.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=199.429 E(kin)=45.228 temperature=2.113 | | Etotal =166.719 grad(E)=0.296 E(BOND)=37.897 E(ANGL)=38.549 | | E(DIHE)=11.118 E(IMPR)=21.697 E(VDW )=66.214 E(ELEC)=156.170 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=11.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 994653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14669.282 E(kin)=4824.825 temperature=225.438 | | Etotal =-19494.108 grad(E)=24.175 E(BOND)=1937.565 E(ANGL)=1566.245 | | E(DIHE)=4225.951 E(IMPR)=384.935 E(VDW )=1087.209 E(ELEC)=-28803.698 | | E(HARM)=0.000 E(CDIH)=10.631 E(NCS )=0.000 E(NOE )=97.054 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14652.395 E(kin)=4819.202 temperature=225.175 | | Etotal =-19471.597 grad(E)=24.243 E(BOND)=1957.333 E(ANGL)=1565.347 | | E(DIHE)=4206.791 E(IMPR)=383.440 E(VDW )=1094.633 E(ELEC)=-28780.534 | | E(HARM)=0.000 E(CDIH)=11.819 E(NCS )=0.000 E(NOE )=89.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.685 E(kin)=24.391 temperature=1.140 | | Etotal =26.570 grad(E)=0.140 E(BOND)=26.296 E(ANGL)=30.154 | | E(DIHE)=8.740 E(IMPR)=17.821 E(VDW )=19.049 E(ELEC)=45.734 | | E(HARM)=0.000 E(CDIH)=3.229 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14495.840 E(kin)=4840.831 temperature=226.185 | | Etotal =-19336.671 grad(E)=24.440 E(BOND)=1972.938 E(ANGL)=1585.770 | | E(DIHE)=4196.702 E(IMPR)=384.756 E(VDW )=1026.570 E(ELEC)=-28608.913 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=94.456 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.053 E(kin)=42.882 temperature=2.004 | | Etotal =164.594 grad(E)=0.289 E(BOND)=36.485 E(ANGL)=38.482 | | E(DIHE)=12.072 E(IMPR)=20.810 E(VDW )=70.165 E(ELEC)=169.212 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=11.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : 0.00539 0.01532 -0.01462 ang. mom. [amu A/ps] : -12605.46142-148066.24562 -56633.01547 kin. ener. [Kcal/mol] : 0.20478 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-15095.082 E(kin)=4344.997 temperature=203.018 | | Etotal =-19440.079 grad(E)=24.355 E(BOND)=1904.286 E(ANGL)=1624.779 | | E(DIHE)=4225.951 E(IMPR)=413.708 E(VDW )=1087.209 E(ELEC)=-28803.698 | | E(HARM)=0.000 E(CDIH)=10.631 E(NCS )=0.000 E(NOE )=97.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 996749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15723.399 E(kin)=4303.041 temperature=201.057 | | Etotal =-20026.440 grad(E)=23.154 E(BOND)=1819.508 E(ANGL)=1480.798 | | E(DIHE)=4179.144 E(IMPR)=335.585 E(VDW )=1108.052 E(ELEC)=-29056.647 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=99.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15503.557 E(kin)=4355.930 temperature=203.529 | | Etotal =-19859.488 grad(E)=23.404 E(BOND)=1860.262 E(ANGL)=1470.393 | | E(DIHE)=4202.636 E(IMPR)=356.677 E(VDW )=1086.261 E(ELEC)=-28938.083 | | E(HARM)=0.000 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=92.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.651 E(kin)=47.633 temperature=2.226 | | Etotal =137.872 grad(E)=0.252 E(BOND)=30.384 E(ANGL)=37.154 | | E(DIHE)=13.296 E(IMPR)=16.020 E(VDW )=11.441 E(ELEC)=84.295 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=4.796 | | 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 997165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15815.876 E(kin)=4250.819 temperature=198.617 | | Etotal =-20066.694 grad(E)=23.044 E(BOND)=1789.936 E(ANGL)=1454.141 | | E(DIHE)=4206.480 E(IMPR)=368.262 E(VDW )=1192.163 E(ELEC)=-29180.776 | | E(HARM)=0.000 E(CDIH)=11.352 E(NCS )=0.000 E(NOE )=91.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15777.250 E(kin)=4290.535 temperature=200.473 | | Etotal =-20067.785 grad(E)=23.022 E(BOND)=1833.934 E(ANGL)=1443.283 | | E(DIHE)=4196.358 E(IMPR)=345.309 E(VDW )=1140.210 E(ELEC)=-29128.847 | | E(HARM)=0.000 E(CDIH)=10.411 E(NCS )=0.000 E(NOE )=91.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.717 E(kin)=26.742 temperature=1.249 | | Etotal =35.440 grad(E)=0.192 E(BOND)=32.968 E(ANGL)=19.297 | | E(DIHE)=6.385 E(IMPR)=10.843 E(VDW )=24.018 E(ELEC)=58.809 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=3.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15640.403 E(kin)=4323.233 temperature=202.001 | | Etotal =-19963.636 grad(E)=23.213 E(BOND)=1847.098 E(ANGL)=1456.838 | | E(DIHE)=4199.497 E(IMPR)=350.993 E(VDW )=1113.236 E(ELEC)=-29033.465 | | E(HARM)=0.000 E(CDIH)=9.891 E(NCS )=0.000 E(NOE )=92.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.791 E(kin)=50.608 temperature=2.365 | | Etotal =144.842 grad(E)=0.294 E(BOND)=34.327 E(ANGL)=32.560 | | E(DIHE)=10.891 E(IMPR)=14.813 E(VDW )=32.886 E(ELEC)=119.916 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=4.170 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 998458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15904.998 E(kin)=4326.967 temperature=202.175 | | Etotal =-20231.965 grad(E)=22.801 E(BOND)=1755.065 E(ANGL)=1452.193 | | E(DIHE)=4136.794 E(IMPR)=343.205 E(VDW )=1196.489 E(ELEC)=-29227.036 | | E(HARM)=0.000 E(CDIH)=9.210 E(NCS )=0.000 E(NOE )=102.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15847.783 E(kin)=4293.189 temperature=200.597 | | Etotal =-20140.972 grad(E)=22.951 E(BOND)=1828.466 E(ANGL)=1456.523 | | E(DIHE)=4167.980 E(IMPR)=345.463 E(VDW )=1195.138 E(ELEC)=-29241.473 | | E(HARM)=0.000 E(CDIH)=9.894 E(NCS )=0.000 E(NOE )=97.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.890 E(kin)=21.355 temperature=0.998 | | Etotal =41.392 grad(E)=0.138 E(BOND)=38.343 E(ANGL)=18.177 | | E(DIHE)=19.208 E(IMPR)=10.939 E(VDW )=14.371 E(ELEC)=40.365 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=5.496 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15709.530 E(kin)=4313.218 temperature=201.533 | | Etotal =-20022.748 grad(E)=23.125 E(BOND)=1840.887 E(ANGL)=1456.733 | | E(DIHE)=4188.991 E(IMPR)=349.150 E(VDW )=1140.536 E(ELEC)=-29102.801 | | E(HARM)=0.000 E(CDIH)=9.892 E(NCS )=0.000 E(NOE )=93.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.032 E(kin)=45.388 temperature=2.121 | | Etotal =146.785 grad(E)=0.282 E(BOND)=36.780 E(ANGL)=28.582 | | E(DIHE)=20.562 E(IMPR)=13.891 E(VDW )=47.755 E(ELEC)=140.515 | | E(HARM)=0.000 E(CDIH)=2.048 E(NCS )=0.000 E(NOE )=5.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1000381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15919.979 E(kin)=4285.028 temperature=200.216 | | Etotal =-20205.006 grad(E)=22.771 E(BOND)=1774.785 E(ANGL)=1419.842 | | E(DIHE)=4169.544 E(IMPR)=373.145 E(VDW )=1189.412 E(ELEC)=-29243.830 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=105.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15917.909 E(kin)=4281.026 temperature=200.029 | | Etotal =-20198.935 grad(E)=22.862 E(BOND)=1827.075 E(ANGL)=1434.382 | | E(DIHE)=4163.598 E(IMPR)=354.186 E(VDW )=1190.877 E(ELEC)=-29278.124 | | E(HARM)=0.000 E(CDIH)=9.179 E(NCS )=0.000 E(NOE )=99.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.675 E(kin)=19.455 temperature=0.909 | | Etotal =19.803 grad(E)=0.125 E(BOND)=30.920 E(ANGL)=19.715 | | E(DIHE)=14.105 E(IMPR)=12.641 E(VDW )=8.550 E(ELEC)=32.999 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 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)=-15761.625 E(kin)=4305.170 temperature=201.157 | | Etotal =-20066.795 grad(E)=23.060 E(BOND)=1837.434 E(ANGL)=1451.145 | | E(DIHE)=4182.643 E(IMPR)=350.409 E(VDW )=1153.121 E(ELEC)=-29146.632 | | E(HARM)=0.000 E(CDIH)=9.714 E(NCS )=0.000 E(NOE )=95.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.692 E(kin)=42.825 temperature=2.001 | | Etotal =148.586 grad(E)=0.277 E(BOND)=35.907 E(ANGL)=28.347 | | E(DIHE)=22.085 E(IMPR)=13.763 E(VDW )=46.945 E(ELEC)=144.375 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=5.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : 0.00515 -0.00211 0.01102 ang. mom. [amu A/ps] :-273540.15710 -50307.09630 229576.19601 kin. ener. [Kcal/mol] : 0.06542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-16407.433 E(kin)=3761.341 temperature=175.747 | | Etotal =-20168.774 grad(E)=22.864 E(BOND)=1742.838 E(ANGL)=1476.382 | | E(DIHE)=4169.544 E(IMPR)=384.785 E(VDW )=1189.412 E(ELEC)=-29243.830 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=105.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1002350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16974.316 E(kin)=3788.576 temperature=177.019 | | Etotal =-20762.892 grad(E)=21.284 E(BOND)=1644.138 E(ANGL)=1318.408 | | E(DIHE)=4166.945 E(IMPR)=322.087 E(VDW )=1161.204 E(ELEC)=-29466.102 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=82.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16752.653 E(kin)=3813.942 temperature=178.205 | | Etotal =-20566.595 grad(E)=21.770 E(BOND)=1745.460 E(ANGL)=1353.951 | | E(DIHE)=4171.309 E(IMPR)=327.549 E(VDW )=1172.326 E(ELEC)=-29439.548 | | E(HARM)=0.000 E(CDIH)=8.773 E(NCS )=0.000 E(NOE )=93.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=181.268 E(kin)=41.432 temperature=1.936 | | Etotal =159.515 grad(E)=0.332 E(BOND)=44.269 E(ANGL)=29.057 | | E(DIHE)=4.453 E(IMPR)=15.012 E(VDW )=25.676 E(ELEC)=75.330 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=7.773 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1002661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17049.017 E(kin)=3761.717 temperature=175.764 | | Etotal =-20810.735 grad(E)=21.388 E(BOND)=1675.314 E(ANGL)=1303.000 | | E(DIHE)=4186.140 E(IMPR)=324.714 E(VDW )=1317.074 E(ELEC)=-29707.995 | | E(HARM)=0.000 E(CDIH)=6.983 E(NCS )=0.000 E(NOE )=84.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17015.515 E(kin)=3754.630 temperature=175.433 | | Etotal =-20770.145 grad(E)=21.415 E(BOND)=1706.455 E(ANGL)=1304.643 | | E(DIHE)=4174.488 E(IMPR)=321.642 E(VDW )=1264.998 E(ELEC)=-29637.389 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=86.591 | | 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)=20.868 E(kin)=21.383 temperature=0.999 | | Etotal =28.849 grad(E)=0.161 E(BOND)=39.022 E(ANGL)=17.618 | | E(DIHE)=7.665 E(IMPR)=8.291 E(VDW )=75.092 E(ELEC)=104.767 | | E(HARM)=0.000 E(CDIH)=1.506 E(NCS )=0.000 E(NOE )=4.513 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16884.084 E(kin)=3784.286 temperature=176.819 | | Etotal =-20668.370 grad(E)=21.593 E(BOND)=1725.957 E(ANGL)=1329.297 | | E(DIHE)=4172.898 E(IMPR)=324.595 E(VDW )=1218.662 E(ELEC)=-29538.468 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=90.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=184.176 E(kin)=44.344 temperature=2.072 | | Etotal =153.286 grad(E)=0.316 E(BOND)=46.060 E(ANGL)=34.426 | | E(DIHE)=6.467 E(IMPR)=12.481 E(VDW )=72.774 E(ELEC)=134.576 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=7.254 | | 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 1004400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17111.625 E(kin)=3770.824 temperature=176.190 | | Etotal =-20882.449 grad(E)=21.291 E(BOND)=1682.721 E(ANGL)=1335.732 | | E(DIHE)=4184.049 E(IMPR)=316.723 E(VDW )=1296.861 E(ELEC)=-29793.164 | | E(HARM)=0.000 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=83.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17084.260 E(kin)=3753.138 temperature=175.363 | | Etotal =-20837.398 grad(E)=21.315 E(BOND)=1706.054 E(ANGL)=1299.355 | | E(DIHE)=4185.402 E(IMPR)=312.692 E(VDW )=1280.668 E(ELEC)=-29721.187 | | E(HARM)=0.000 E(CDIH)=8.464 E(NCS )=0.000 E(NOE )=91.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.937 E(kin)=16.735 temperature=0.782 | | Etotal =23.876 grad(E)=0.106 E(BOND)=35.703 E(ANGL)=16.969 | | E(DIHE)=5.494 E(IMPR)=9.284 E(VDW )=16.944 E(ELEC)=48.228 | | E(HARM)=0.000 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=6.170 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16950.809 E(kin)=3773.903 temperature=176.334 | | Etotal =-20724.713 grad(E)=21.500 E(BOND)=1719.323 E(ANGL)=1319.316 | | E(DIHE)=4177.066 E(IMPR)=320.627 E(VDW )=1239.331 E(ELEC)=-29599.375 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=90.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.836 E(kin)=40.248 temperature=1.881 | | Etotal =149.008 grad(E)=0.295 E(BOND)=43.901 E(ANGL)=32.944 | | E(DIHE)=8.526 E(IMPR)=12.809 E(VDW )=66.939 E(ELEC)=142.366 | | E(HARM)=0.000 E(CDIH)=2.080 E(NCS )=0.000 E(NOE )=6.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17108.331 E(kin)=3730.800 temperature=174.320 | | Etotal =-20839.131 grad(E)=21.213 E(BOND)=1731.784 E(ANGL)=1318.098 | | E(DIHE)=4194.733 E(IMPR)=318.234 E(VDW )=1250.875 E(ELEC)=-29759.955 | | E(HARM)=0.000 E(CDIH)=8.141 E(NCS )=0.000 E(NOE )=98.959 | | 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)=-17127.848 E(kin)=3743.783 temperature=174.926 | | Etotal =-20871.631 grad(E)=21.244 E(BOND)=1700.968 E(ANGL)=1285.253 | | E(DIHE)=4194.124 E(IMPR)=305.599 E(VDW )=1261.739 E(ELEC)=-29710.780 | | E(HARM)=0.000 E(CDIH)=8.488 E(NCS )=0.000 E(NOE )=82.977 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.111 E(kin)=15.898 temperature=0.743 | | Etotal =18.345 grad(E)=0.105 E(BOND)=30.848 E(ANGL)=19.058 | | E(DIHE)=6.220 E(IMPR)=9.092 E(VDW )=14.646 E(ELEC)=40.227 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=6.235 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16995.069 E(kin)=3766.373 temperature=175.982 | | Etotal =-20761.442 grad(E)=21.436 E(BOND)=1714.734 E(ANGL)=1310.801 | | E(DIHE)=4181.331 E(IMPR)=316.870 E(VDW )=1244.933 E(ELEC)=-29627.226 | | E(HARM)=0.000 E(CDIH)=8.538 E(NCS )=0.000 E(NOE )=88.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=172.083 E(kin)=38.055 temperature=1.778 | | Etotal =144.166 grad(E)=0.284 E(BOND)=41.792 E(ANGL)=33.501 | | E(DIHE)=10.897 E(IMPR)=13.640 E(VDW )=59.232 E(ELEC)=133.913 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=7.496 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.01272 -0.03177 0.02899 ang. mom. [amu A/ps] :-227492.80026-185952.45733 72250.31047 kin. ener. [Kcal/mol] : 0.86314 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-17605.025 E(kin)=3185.172 temperature=148.826 | | Etotal =-20790.197 grad(E)=21.387 E(BOND)=1715.938 E(ANGL)=1371.389 | | E(DIHE)=4194.733 E(IMPR)=329.722 E(VDW )=1250.875 E(ELEC)=-29759.955 | | E(HARM)=0.000 E(CDIH)=8.141 E(NCS )=0.000 E(NOE )=98.959 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1007882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18188.714 E(kin)=3227.406 temperature=150.799 | | Etotal =-21416.121 grad(E)=19.911 E(BOND)=1587.387 E(ANGL)=1198.273 | | E(DIHE)=4182.158 E(IMPR)=269.663 E(VDW )=1314.313 E(ELEC)=-30068.966 | | E(HARM)=0.000 E(CDIH)=7.691 E(NCS )=0.000 E(NOE )=93.360 | | 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)=-17976.616 E(kin)=3281.786 temperature=153.340 | | Etotal =-21258.403 grad(E)=20.165 E(BOND)=1597.135 E(ANGL)=1190.334 | | E(DIHE)=4196.333 E(IMPR)=293.571 E(VDW )=1264.939 E(ELEC)=-29897.863 | | E(HARM)=0.000 E(CDIH)=7.391 E(NCS )=0.000 E(NOE )=89.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.050 E(kin)=44.368 temperature=2.073 | | Etotal =145.216 grad(E)=0.322 E(BOND)=29.176 E(ANGL)=39.458 | | E(DIHE)=7.386 E(IMPR)=9.016 E(VDW )=20.008 E(ELEC)=97.186 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=3.262 | | 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 1008244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18276.274 E(kin)=3183.849 temperature=148.764 | | Etotal =-21460.124 grad(E)=19.763 E(BOND)=1568.319 E(ANGL)=1146.926 | | E(DIHE)=4184.017 E(IMPR)=291.969 E(VDW )=1386.227 E(ELEC)=-30134.631 | | E(HARM)=0.000 E(CDIH)=7.136 E(NCS )=0.000 E(NOE )=89.914 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18247.343 E(kin)=3219.672 temperature=150.438 | | Etotal =-21467.015 grad(E)=19.762 E(BOND)=1569.486 E(ANGL)=1151.074 | | E(DIHE)=4191.345 E(IMPR)=284.320 E(VDW )=1331.636 E(ELEC)=-30087.448 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=85.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.755 E(kin)=23.966 temperature=1.120 | | Etotal =30.769 grad(E)=0.134 E(BOND)=22.419 E(ANGL)=19.966 | | E(DIHE)=5.781 E(IMPR)=6.262 E(VDW )=35.909 E(ELEC)=45.593 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=4.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18111.980 E(kin)=3250.729 temperature=151.889 | | Etotal =-21362.709 grad(E)=19.963 E(BOND)=1583.311 E(ANGL)=1170.704 | | E(DIHE)=4193.839 E(IMPR)=288.945 E(VDW )=1298.287 E(ELEC)=-29992.656 | | E(HARM)=0.000 E(CDIH)=7.353 E(NCS )=0.000 E(NOE )=87.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.901 E(kin)=47.286 temperature=2.209 | | Etotal =147.976 grad(E)=0.319 E(BOND)=29.462 E(ANGL)=36.921 | | E(DIHE)=7.086 E(IMPR)=9.036 E(VDW )=44.238 E(ELEC)=121.439 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1009477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18298.466 E(kin)=3219.487 temperature=150.429 | | Etotal =-21517.952 grad(E)=19.787 E(BOND)=1556.151 E(ANGL)=1146.289 | | E(DIHE)=4161.957 E(IMPR)=290.476 E(VDW )=1369.068 E(ELEC)=-30130.790 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=81.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18282.256 E(kin)=3214.104 temperature=150.177 | | Etotal =-21496.360 grad(E)=19.736 E(BOND)=1570.040 E(ANGL)=1150.704 | | E(DIHE)=4172.678 E(IMPR)=287.948 E(VDW )=1384.954 E(ELEC)=-30157.944 | | E(HARM)=0.000 E(CDIH)=8.089 E(NCS )=0.000 E(NOE )=87.172 | | 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)=12.734 E(kin)=17.032 temperature=0.796 | | Etotal =20.813 grad(E)=0.097 E(BOND)=23.703 E(ANGL)=18.113 | | E(DIHE)=9.477 E(IMPR)=8.042 E(VDW )=21.100 E(ELEC)=27.824 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=3.257 | | 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)=-18168.738 E(kin)=3238.521 temperature=151.318 | | Etotal =-21407.259 grad(E)=19.888 E(BOND)=1578.887 E(ANGL)=1164.037 | | E(DIHE)=4186.785 E(IMPR)=288.613 E(VDW )=1327.176 E(ELEC)=-30047.752 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=87.396 | | 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 150 steps ----------------------- | E(kin)+E(total)=171.862 E(kin)=43.422 temperature=2.029 | | Etotal =136.791 grad(E)=0.287 E(BOND)=28.374 E(ANGL)=33.272 | | E(DIHE)=12.764 E(IMPR)=8.730 E(VDW )=55.877 E(ELEC)=127.126 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=4.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1011666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18296.297 E(kin)=3225.598 temperature=150.714 | | Etotal =-21521.895 grad(E)=19.742 E(BOND)=1543.934 E(ANGL)=1151.488 | | E(DIHE)=4147.896 E(IMPR)=299.997 E(VDW )=1345.720 E(ELEC)=-30116.833 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=97.798 | | 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)=-18291.041 E(kin)=3210.023 temperature=149.987 | | Etotal =-21501.065 grad(E)=19.739 E(BOND)=1569.717 E(ANGL)=1172.530 | | E(DIHE)=4156.591 E(IMPR)=286.028 E(VDW )=1376.251 E(ELEC)=-30162.423 | | E(HARM)=0.000 E(CDIH)=8.149 E(NCS )=0.000 E(NOE )=92.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.418 E(kin)=19.543 temperature=0.913 | | Etotal =20.183 grad(E)=0.120 E(BOND)=18.932 E(ANGL)=18.573 | | E(DIHE)=6.828 E(IMPR)=7.599 E(VDW )=21.901 E(ELEC)=27.206 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=5.577 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18199.314 E(kin)=3231.396 temperature=150.985 | | Etotal =-21430.711 grad(E)=19.850 E(BOND)=1576.594 E(ANGL)=1166.160 | | E(DIHE)=4179.237 E(IMPR)=287.967 E(VDW )=1339.445 E(ELEC)=-30076.420 | | E(HARM)=0.000 E(CDIH)=7.736 E(NCS )=0.000 E(NOE )=88.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.048 E(kin)=40.766 temperature=1.905 | | Etotal =125.641 grad(E)=0.264 E(BOND)=26.631 E(ANGL)=30.496 | | E(DIHE)=17.458 E(IMPR)=8.535 E(VDW )=53.973 E(ELEC)=121.537 | | E(HARM)=0.000 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=4.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.00604 -0.01820 -0.02022 ang. mom. [amu A/ps] :-150805.99279 -23865.87544-106210.56505 kin. ener. [Kcal/mol] : 0.33327 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-18785.499 E(kin)=2680.324 temperature=125.237 | | Etotal =-21465.824 grad(E)=19.967 E(BOND)=1543.934 E(ANGL)=1198.898 | | E(DIHE)=4147.896 E(IMPR)=308.659 E(VDW )=1345.720 E(ELEC)=-30116.833 | | E(HARM)=0.000 E(CDIH)=8.105 E(NCS )=0.000 E(NOE )=97.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19356.812 E(kin)=2711.525 temperature=126.695 | | Etotal =-22068.337 grad(E)=18.414 E(BOND)=1405.272 E(ANGL)=1066.766 | | E(DIHE)=4155.506 E(IMPR)=255.852 E(VDW )=1375.351 E(ELEC)=-30416.303 | | E(HARM)=0.000 E(CDIH)=9.698 E(NCS )=0.000 E(NOE )=79.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19154.497 E(kin)=2744.851 temperature=128.252 | | Etotal =-21899.347 grad(E)=18.814 E(BOND)=1455.097 E(ANGL)=1086.528 | | E(DIHE)=4164.258 E(IMPR)=267.784 E(VDW )=1339.985 E(ELEC)=-30312.800 | | E(HARM)=0.000 E(CDIH)=8.146 E(NCS )=0.000 E(NOE )=91.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.491 E(kin)=42.839 temperature=2.002 | | Etotal =142.659 grad(E)=0.313 E(BOND)=30.596 E(ANGL)=34.628 | | E(DIHE)=7.444 E(IMPR)=10.963 E(VDW )=33.815 E(ELEC)=116.756 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=7.207 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1013151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013752 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19454.124 E(kin)=2688.616 temperature=125.624 | | Etotal =-22142.740 grad(E)=18.376 E(BOND)=1421.118 E(ANGL)=1011.632 | | E(DIHE)=4173.662 E(IMPR)=272.286 E(VDW )=1495.990 E(ELEC)=-30613.493 | | E(HARM)=0.000 E(CDIH)=6.997 E(NCS )=0.000 E(NOE )=89.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19417.416 E(kin)=2686.701 temperature=125.535 | | Etotal =-22104.117 grad(E)=18.394 E(BOND)=1431.952 E(ANGL)=1038.529 | | E(DIHE)=4166.268 E(IMPR)=257.380 E(VDW )=1482.466 E(ELEC)=-30573.451 | | E(HARM)=0.000 E(CDIH)=7.565 E(NCS )=0.000 E(NOE )=85.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.175 E(kin)=13.851 temperature=0.647 | | Etotal =31.053 grad(E)=0.094 E(BOND)=20.867 E(ANGL)=20.757 | | E(DIHE)=4.901 E(IMPR)=5.783 E(VDW )=38.868 E(ELEC)=60.034 | | E(HARM)=0.000 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=3.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19285.956 E(kin)=2715.776 temperature=126.893 | | Etotal =-22001.732 grad(E)=18.604 E(BOND)=1443.524 E(ANGL)=1062.529 | | E(DIHE)=4165.263 E(IMPR)=262.582 E(VDW )=1411.226 E(ELEC)=-30443.126 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=88.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=182.685 E(kin)=43.115 temperature=2.015 | | Etotal =145.398 grad(E)=0.312 E(BOND)=28.631 E(ANGL)=37.295 | | E(DIHE)=6.382 E(IMPR)=10.192 E(VDW )=80.014 E(ELEC)=160.009 | | E(HARM)=0.000 E(CDIH)=1.677 E(NCS )=0.000 E(NOE )=6.447 | | 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 1014619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19464.008 E(kin)=2702.325 temperature=126.265 | | Etotal =-22166.333 grad(E)=18.250 E(BOND)=1415.260 E(ANGL)=1032.740 | | E(DIHE)=4195.164 E(IMPR)=243.546 E(VDW )=1405.501 E(ELEC)=-30554.868 | | E(HARM)=0.000 E(CDIH)=6.560 E(NCS )=0.000 E(NOE )=89.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19470.555 E(kin)=2677.065 temperature=125.085 | | Etotal =-22147.619 grad(E)=18.300 E(BOND)=1433.021 E(ANGL)=1026.652 | | E(DIHE)=4179.034 E(IMPR)=250.347 E(VDW )=1456.812 E(ELEC)=-30588.474 | | E(HARM)=0.000 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=87.357 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.680 E(kin)=18.660 temperature=0.872 | | Etotal =17.589 grad(E)=0.107 E(BOND)=20.894 E(ANGL)=11.164 | | E(DIHE)=10.172 E(IMPR)=7.132 E(VDW )=19.119 E(ELEC)=18.719 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=3.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19347.489 E(kin)=2702.872 temperature=126.290 | | Etotal =-22050.361 grad(E)=18.503 E(BOND)=1440.023 E(ANGL)=1050.570 | | E(DIHE)=4169.853 E(IMPR)=258.504 E(VDW )=1426.421 E(ELEC)=-30491.575 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=88.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.733 E(kin)=41.089 temperature=1.920 | | Etotal =137.573 grad(E)=0.299 E(BOND)=26.768 E(ANGL)=35.424 | | E(DIHE)=10.188 E(IMPR)=10.930 E(VDW )=69.655 E(ELEC)=147.919 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19473.243 E(kin)=2676.947 temperature=125.079 | | Etotal =-22150.190 grad(E)=18.171 E(BOND)=1396.385 E(ANGL)=1035.747 | | E(DIHE)=4195.585 E(IMPR)=267.168 E(VDW )=1414.621 E(ELEC)=-30550.867 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=83.872 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19482.713 E(kin)=2675.474 temperature=125.010 | | Etotal =-22158.187 grad(E)=18.279 E(BOND)=1423.648 E(ANGL)=1025.119 | | E(DIHE)=4199.238 E(IMPR)=249.098 E(VDW )=1412.546 E(ELEC)=-30556.638 | | E(HARM)=0.000 E(CDIH)=8.154 E(NCS )=0.000 E(NOE )=80.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.125 E(kin)=13.371 temperature=0.625 | | Etotal =14.442 grad(E)=0.109 E(BOND)=21.340 E(ANGL)=15.330 | | E(DIHE)=6.522 E(IMPR)=7.715 E(VDW )=19.339 E(ELEC)=35.852 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=5.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19381.295 E(kin)=2696.023 temperature=125.970 | | Etotal =-22077.318 grad(E)=18.447 E(BOND)=1435.929 E(ANGL)=1044.207 | | E(DIHE)=4177.199 E(IMPR)=256.153 E(VDW )=1422.952 E(ELEC)=-30507.841 | | E(HARM)=0.000 E(CDIH)=7.874 E(NCS )=0.000 E(NOE )=86.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.694 E(kin)=38.101 temperature=1.780 | | Etotal =128.167 grad(E)=0.282 E(BOND)=26.486 E(ANGL)=33.487 | | E(DIHE)=15.823 E(IMPR)=11.003 E(VDW )=61.388 E(ELEC)=132.382 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=6.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.01527 -0.00908 0.00445 ang. mom. [amu A/ps] : -53644.55249 34571.33056 200672.86200 kin. ener. [Kcal/mol] : 0.14385 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-19951.116 E(kin)=2161.008 temperature=100.972 | | Etotal =-22112.124 grad(E)=18.318 E(BOND)=1396.385 E(ANGL)=1073.813 | | E(DIHE)=4195.585 E(IMPR)=267.168 E(VDW )=1414.621 E(ELEC)=-30550.867 | | E(HARM)=0.000 E(CDIH)=7.300 E(NCS )=0.000 E(NOE )=83.872 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1018134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20556.614 E(kin)=2158.169 temperature=100.839 | | Etotal =-22714.783 grad(E)=16.446 E(BOND)=1307.314 E(ANGL)=919.580 | | E(DIHE)=4177.174 E(IMPR)=225.509 E(VDW )=1468.693 E(ELEC)=-30907.940 | | E(HARM)=0.000 E(CDIH)=6.688 E(NCS )=0.000 E(NOE )=88.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20331.662 E(kin)=2213.436 temperature=103.422 | | Etotal =-22545.099 grad(E)=16.844 E(BOND)=1318.897 E(ANGL)=943.825 | | E(DIHE)=4184.912 E(IMPR)=231.626 E(VDW )=1389.733 E(ELEC)=-30706.232 | | E(HARM)=0.000 E(CDIH)=8.077 E(NCS )=0.000 E(NOE )=84.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.675 E(kin)=39.256 temperature=1.834 | | Etotal =146.564 grad(E)=0.397 E(BOND)=22.184 E(ANGL)=32.361 | | E(DIHE)=9.219 E(IMPR)=9.899 E(VDW )=29.656 E(ELEC)=101.117 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=3.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1019509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20647.354 E(kin)=2171.049 temperature=101.441 | | Etotal =-22818.403 grad(E)=16.033 E(BOND)=1290.811 E(ANGL)=865.839 | | E(DIHE)=4178.731 E(IMPR)=222.299 E(VDW )=1543.028 E(ELEC)=-31007.861 | | E(HARM)=0.000 E(CDIH)=6.477 E(NCS )=0.000 E(NOE )=82.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20602.731 E(kin)=2151.094 temperature=100.509 | | Etotal =-22753.825 grad(E)=16.348 E(BOND)=1298.525 E(ANGL)=898.886 | | E(DIHE)=4174.456 E(IMPR)=222.205 E(VDW )=1537.893 E(ELEC)=-30974.776 | | E(HARM)=0.000 E(CDIH)=6.547 E(NCS )=0.000 E(NOE )=82.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.794 E(kin)=14.741 temperature=0.689 | | Etotal =27.424 grad(E)=0.185 E(BOND)=12.492 E(ANGL)=17.111 | | E(DIHE)=3.682 E(IMPR)=5.677 E(VDW )=22.797 E(ELEC)=32.806 | | E(HARM)=0.000 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=2.905 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-20467.197 E(kin)=2182.265 temperature=101.965 | | Etotal =-22649.462 grad(E)=16.596 E(BOND)=1308.711 E(ANGL)=921.355 | | E(DIHE)=4179.684 E(IMPR)=226.916 E(VDW )=1463.813 E(ELEC)=-30840.504 | | E(HARM)=0.000 E(CDIH)=7.312 E(NCS )=0.000 E(NOE )=83.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.929 E(kin)=43.021 temperature=2.010 | | Etotal =148.352 grad(E)=0.397 E(BOND)=20.684 E(ANGL)=34.277 | | E(DIHE)=8.752 E(IMPR)=9.343 E(VDW )=78.660 E(ELEC)=153.881 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=3.317 | | 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 1021284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1022367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20618.982 E(kin)=2143.368 temperature=100.148 | | Etotal =-22762.350 grad(E)=16.416 E(BOND)=1265.442 E(ANGL)=905.050 | | E(DIHE)=4177.880 E(IMPR)=235.454 E(VDW )=1477.803 E(ELEC)=-30913.025 | | E(HARM)=0.000 E(CDIH)=8.949 E(NCS )=0.000 E(NOE )=80.097 | | 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)=-20636.049 E(kin)=2136.457 temperature=99.825 | | Etotal =-22772.506 grad(E)=16.293 E(BOND)=1292.401 E(ANGL)=899.638 | | E(DIHE)=4175.960 E(IMPR)=223.021 E(VDW )=1527.506 E(ELEC)=-30982.662 | | E(HARM)=0.000 E(CDIH)=6.640 E(NCS )=0.000 E(NOE )=84.990 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.427 E(kin)=12.538 temperature=0.586 | | Etotal =14.470 grad(E)=0.130 E(BOND)=12.704 E(ANGL)=13.322 | | E(DIHE)=3.395 E(IMPR)=5.142 E(VDW )=31.218 E(ELEC)=36.669 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=4.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20523.481 E(kin)=2166.996 temperature=101.252 | | Etotal =-22690.477 grad(E)=16.495 E(BOND)=1303.274 E(ANGL)=914.116 | | E(DIHE)=4178.443 E(IMPR)=225.617 E(VDW )=1485.044 E(ELEC)=-30887.890 | | E(HARM)=0.000 E(CDIH)=7.088 E(NCS )=0.000 E(NOE )=83.831 | | 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 150 steps ----------------------- | E(kin)+E(total)=171.481 E(kin)=41.864 temperature=1.956 | | Etotal =134.560 grad(E)=0.362 E(BOND)=19.954 E(ANGL)=30.777 | | E(DIHE)=7.615 E(IMPR)=8.389 E(VDW )=73.152 E(ELEC)=143.963 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20648.096 E(kin)=2139.146 temperature=99.951 | | Etotal =-22787.243 grad(E)=16.353 E(BOND)=1289.122 E(ANGL)=913.875 | | E(DIHE)=4150.329 E(IMPR)=230.607 E(VDW )=1572.638 E(ELEC)=-31040.495 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=90.769 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20636.628 E(kin)=2143.681 temperature=100.162 | | Etotal =-22780.309 grad(E)=16.293 E(BOND)=1293.639 E(ANGL)=906.439 | | E(DIHE)=4169.305 E(IMPR)=230.652 E(VDW )=1511.301 E(ELEC)=-30980.509 | | E(HARM)=0.000 E(CDIH)=7.302 E(NCS )=0.000 E(NOE )=81.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.344 E(kin)=11.462 temperature=0.536 | | Etotal =18.846 grad(E)=0.094 E(BOND)=12.088 E(ANGL)=16.824 | | E(DIHE)=10.356 E(IMPR)=6.556 E(VDW )=20.283 E(ELEC)=33.504 | | E(HARM)=0.000 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=4.630 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20551.767 E(kin)=2161.167 temperature=100.979 | | Etotal =-22712.935 grad(E)=16.445 E(BOND)=1300.866 E(ANGL)=912.197 | | E(DIHE)=4176.158 E(IMPR)=226.876 E(VDW )=1491.608 E(ELEC)=-30911.045 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=83.264 | | 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 200 steps ----------------------- | E(kin)+E(total)=156.593 E(kin)=38.068 temperature=1.779 | | Etotal =123.214 grad(E)=0.329 E(BOND)=18.776 E(ANGL)=28.147 | | E(DIHE)=9.271 E(IMPR)=8.263 E(VDW )=65.158 E(ELEC)=132.034 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=4.144 | | 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] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.01403 0.00625 0.00826 ang. mom. [amu A/ps] : 84307.55470 113416.96419 -34982.30951 kin. ener. [Kcal/mol] : 0.13043 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-21186.717 E(kin)=1600.526 temperature=74.784 | | Etotal =-22787.243 grad(E)=16.353 E(BOND)=1289.122 E(ANGL)=913.875 | | E(DIHE)=4150.329 E(IMPR)=230.607 E(VDW )=1572.638 E(ELEC)=-31040.495 | | E(HARM)=0.000 E(CDIH)=5.913 E(NCS )=0.000 E(NOE )=90.769 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1024732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21706.577 E(kin)=1629.457 temperature=76.136 | | Etotal =-23336.033 grad(E)=14.345 E(BOND)=1142.316 E(ANGL)=780.487 | | E(DIHE)=4171.746 E(IMPR)=210.615 E(VDW )=1549.700 E(ELEC)=-31275.901 | | E(HARM)=0.000 E(CDIH)=6.049 E(NCS )=0.000 E(NOE )=78.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21527.400 E(kin)=1668.341 temperature=77.952 | | Etotal =-23195.742 grad(E)=14.784 E(BOND)=1190.729 E(ANGL)=817.291 | | E(DIHE)=4165.812 E(IMPR)=202.697 E(VDW )=1524.441 E(ELEC)=-31184.463 | | E(HARM)=0.000 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=81.592 | | 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)=163.216 E(kin)=40.147 temperature=1.876 | | Etotal =131.508 grad(E)=0.392 E(BOND)=30.837 E(ANGL)=29.551 | | E(DIHE)=7.319 E(IMPR)=7.941 E(VDW )=27.643 E(ELEC)=80.528 | | E(HARM)=0.000 E(CDIH)=0.828 E(NCS )=0.000 E(NOE )=5.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024935 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21798.864 E(kin)=1612.296 temperature=75.334 | | Etotal =-23411.161 grad(E)=14.005 E(BOND)=1181.646 E(ANGL)=768.454 | | E(DIHE)=4167.694 E(IMPR)=185.976 E(VDW )=1632.698 E(ELEC)=-31434.302 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=80.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21750.430 E(kin)=1615.709 temperature=75.493 | | Etotal =-23366.139 grad(E)=14.297 E(BOND)=1168.816 E(ANGL)=781.798 | | E(DIHE)=4168.061 E(IMPR)=192.578 E(VDW )=1591.640 E(ELEC)=-31354.304 | | E(HARM)=0.000 E(CDIH)=6.382 E(NCS )=0.000 E(NOE )=78.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.433 E(kin)=12.400 temperature=0.579 | | Etotal =30.142 grad(E)=0.175 E(BOND)=19.472 E(ANGL)=12.389 | | E(DIHE)=2.530 E(IMPR)=8.214 E(VDW )=35.226 E(ELEC)=61.994 | | E(HARM)=0.000 E(CDIH)=1.255 E(NCS )=0.000 E(NOE )=1.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21638.915 E(kin)=1642.025 temperature=76.723 | | Etotal =-23280.941 grad(E)=14.540 E(BOND)=1179.773 E(ANGL)=799.545 | | E(DIHE)=4166.936 E(IMPR)=197.638 E(VDW )=1558.040 E(ELEC)=-31269.384 | | E(HARM)=0.000 E(CDIH)=6.270 E(NCS )=0.000 E(NOE )=80.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.569 E(kin)=39.690 temperature=1.855 | | Etotal =127.907 grad(E)=0.389 E(BOND)=28.019 E(ANGL)=28.780 | | E(DIHE)=5.590 E(IMPR)=9.532 E(VDW )=46.167 E(ELEC)=111.245 | | E(HARM)=0.000 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=4.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21810.965 E(kin)=1620.491 temperature=75.717 | | Etotal =-23431.456 grad(E)=13.966 E(BOND)=1159.121 E(ANGL)=781.234 | | E(DIHE)=4172.622 E(IMPR)=187.537 E(VDW )=1570.430 E(ELEC)=-31387.962 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=80.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21802.634 E(kin)=1606.923 temperature=75.083 | | Etotal =-23409.557 grad(E)=14.160 E(BOND)=1165.202 E(ANGL)=765.143 | | E(DIHE)=4171.118 E(IMPR)=188.738 E(VDW )=1617.970 E(ELEC)=-31404.539 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=80.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.136 E(kin)=12.919 temperature=0.604 | | Etotal =15.065 grad(E)=0.146 E(BOND)=23.200 E(ANGL)=12.361 | | E(DIHE)=2.513 E(IMPR)=4.392 E(VDW )=25.337 E(ELEC)=24.187 | | E(HARM)=0.000 E(CDIH)=1.034 E(NCS )=0.000 E(NOE )=2.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21693.488 E(kin)=1630.325 temperature=76.176 | | Etotal =-23323.813 grad(E)=14.414 E(BOND)=1174.916 E(ANGL)=788.078 | | E(DIHE)=4168.330 E(IMPR)=194.671 E(VDW )=1578.017 E(ELEC)=-31314.435 | | E(HARM)=0.000 E(CDIH)=6.169 E(NCS )=0.000 E(NOE )=80.442 | | 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 150 steps ----------------------- | E(kin)+E(total)=152.910 E(kin)=37.144 temperature=1.736 | | Etotal =121.072 grad(E)=0.374 E(BOND)=27.386 E(ANGL)=29.430 | | E(DIHE)=5.179 E(IMPR)=9.198 E(VDW )=49.326 E(ELEC)=111.824 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=3.778 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1025881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21780.898 E(kin)=1578.686 temperature=73.763 | | Etotal =-23359.583 grad(E)=14.363 E(BOND)=1155.434 E(ANGL)=782.914 | | E(DIHE)=4181.866 E(IMPR)=194.490 E(VDW )=1522.063 E(ELEC)=-31282.427 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=80.549 | | 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)=-21801.314 E(kin)=1600.814 temperature=74.797 | | Etotal =-23402.129 grad(E)=14.161 E(BOND)=1165.153 E(ANGL)=773.557 | | E(DIHE)=4173.705 E(IMPR)=183.465 E(VDW )=1539.144 E(ELEC)=-31320.231 | | E(HARM)=0.000 E(CDIH)=5.890 E(NCS )=0.000 E(NOE )=77.188 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.509 E(kin)=11.046 temperature=0.516 | | Etotal =14.580 grad(E)=0.111 E(BOND)=21.106 E(ANGL)=9.299 | | E(DIHE)=4.839 E(IMPR)=4.540 E(VDW )=27.379 E(ELEC)=32.082 | | E(HARM)=0.000 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=2.921 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-21720.445 E(kin)=1622.947 temperature=75.831 | | Etotal =-23343.392 grad(E)=14.350 E(BOND)=1172.475 E(ANGL)=784.448 | | E(DIHE)=4169.674 E(IMPR)=191.870 E(VDW )=1568.299 E(ELEC)=-31315.884 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=79.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.452 E(kin)=35.050 temperature=1.638 | | Etotal =110.440 grad(E)=0.347 E(BOND)=26.300 E(ANGL)=26.660 | | E(DIHE)=5.602 E(IMPR)=9.600 E(VDW )=47.911 E(ELEC)=98.194 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=3.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.00929 -0.00260 0.01071 ang. mom. [amu A/ps] : 53206.57211 -65097.76923 60098.50161 kin. ener. [Kcal/mol] : 0.08912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-22284.523 E(kin)=1075.060 temperature=50.232 | | Etotal =-23359.583 grad(E)=14.363 E(BOND)=1155.434 E(ANGL)=782.914 | | E(DIHE)=4181.866 E(IMPR)=194.490 E(VDW )=1522.063 E(ELEC)=-31282.427 | | E(HARM)=0.000 E(CDIH)=5.528 E(NCS )=0.000 E(NOE )=80.549 | | 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 1027155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22904.103 E(kin)=1096.729 temperature=51.244 | | Etotal =-24000.832 grad(E)=11.680 E(BOND)=1007.081 E(ANGL)=650.121 | | E(DIHE)=4164.510 E(IMPR)=156.369 E(VDW )=1606.643 E(ELEC)=-31667.259 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=76.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22686.802 E(kin)=1145.552 temperature=53.525 | | Etotal =-23832.354 grad(E)=12.135 E(BOND)=1051.218 E(ANGL)=667.693 | | E(DIHE)=4169.895 E(IMPR)=162.628 E(VDW )=1538.497 E(ELEC)=-31503.012 | | E(HARM)=0.000 E(CDIH)=5.731 E(NCS )=0.000 E(NOE )=74.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.769 E(kin)=45.719 temperature=2.136 | | Etotal =148.408 grad(E)=0.577 E(BOND)=26.592 E(ANGL)=31.781 | | E(DIHE)=5.929 E(IMPR)=5.948 E(VDW )=37.951 E(ELEC)=118.712 | | E(HARM)=0.000 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=3.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1027243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22961.161 E(kin)=1076.493 temperature=50.299 | | Etotal =-24037.653 grad(E)=11.390 E(BOND)=1023.068 E(ANGL)=629.525 | | E(DIHE)=4156.488 E(IMPR)=153.918 E(VDW )=1672.229 E(ELEC)=-31754.686 | | E(HARM)=0.000 E(CDIH)=6.366 E(NCS )=0.000 E(NOE )=75.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22934.402 E(kin)=1076.261 temperature=50.288 | | Etotal =-24010.663 grad(E)=11.517 E(BOND)=1027.214 E(ANGL)=640.230 | | E(DIHE)=4159.686 E(IMPR)=153.569 E(VDW )=1675.114 E(ELEC)=-31749.327 | | E(HARM)=0.000 E(CDIH)=4.722 E(NCS )=0.000 E(NOE )=78.130 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.204 E(kin)=13.684 temperature=0.639 | | Etotal =18.515 grad(E)=0.194 E(BOND)=11.823 E(ANGL)=8.624 | | E(DIHE)=4.071 E(IMPR)=2.587 E(VDW )=21.276 E(ELEC)=24.183 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=4.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22810.602 E(kin)=1110.906 temperature=51.907 | | Etotal =-23921.508 grad(E)=11.826 E(BOND)=1039.216 E(ANGL)=653.962 | | E(DIHE)=4164.790 E(IMPR)=158.098 E(VDW )=1606.806 E(ELEC)=-31626.170 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=76.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=180.710 E(kin)=48.364 temperature=2.260 | | Etotal =138.320 grad(E)=0.530 E(BOND)=23.822 E(ANGL)=27.033 | | E(DIHE)=7.206 E(IMPR)=6.446 E(VDW )=74.917 E(ELEC)=150.022 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=4.326 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1027984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22952.622 E(kin)=1094.273 temperature=51.129 | | Etotal =-24046.895 grad(E)=11.312 E(BOND)=1004.084 E(ANGL)=637.471 | | E(DIHE)=4163.467 E(IMPR)=159.045 E(VDW )=1647.579 E(ELEC)=-31733.858 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=70.360 | | 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)=-22957.713 E(kin)=1069.506 temperature=49.972 | | Etotal =-24027.219 grad(E)=11.458 E(BOND)=1022.723 E(ANGL)=642.806 | | E(DIHE)=4158.811 E(IMPR)=155.280 E(VDW )=1666.852 E(ELEC)=-31752.471 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=73.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.138 E(kin)=9.920 temperature=0.463 | | Etotal =10.475 grad(E)=0.109 E(BOND)=11.343 E(ANGL)=8.081 | | E(DIHE)=2.968 E(IMPR)=3.713 E(VDW )=15.560 E(ELEC)=21.881 | | E(HARM)=0.000 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=5.259 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22859.639 E(kin)=1097.106 temperature=51.262 | | Etotal =-23956.745 grad(E)=11.703 E(BOND)=1033.718 E(ANGL)=650.243 | | E(DIHE)=4162.797 E(IMPR)=157.159 E(VDW )=1626.821 E(ELEC)=-31668.270 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=75.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.061 E(kin)=44.419 temperature=2.075 | | Etotal =123.591 grad(E)=0.470 E(BOND)=21.947 E(ANGL)=23.165 | | E(DIHE)=6.745 E(IMPR)=5.837 E(VDW )=67.997 E(ELEC)=136.780 | | E(HARM)=0.000 E(CDIH)=1.022 E(NCS )=0.000 E(NOE )=4.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029569 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22918.516 E(kin)=1060.888 temperature=49.569 | | Etotal =-23979.404 grad(E)=11.756 E(BOND)=1027.955 E(ANGL)=660.007 | | E(DIHE)=4142.658 E(IMPR)=167.790 E(VDW )=1683.915 E(ELEC)=-31745.970 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=77.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22945.688 E(kin)=1065.432 temperature=49.782 | | Etotal =-24011.119 grad(E)=11.494 E(BOND)=1024.791 E(ANGL)=648.834 | | E(DIHE)=4154.347 E(IMPR)=157.997 E(VDW )=1651.258 E(ELEC)=-31728.486 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=74.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.381 E(kin)=6.629 temperature=0.310 | | Etotal =16.099 grad(E)=0.076 E(BOND)=10.691 E(ANGL)=5.423 | | E(DIHE)=6.362 E(IMPR)=4.069 E(VDW )=16.269 E(ELEC)=15.827 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=1.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22881.151 E(kin)=1089.188 temperature=50.892 | | Etotal =-23970.339 grad(E)=11.651 E(BOND)=1031.486 E(ANGL)=649.891 | | E(DIHE)=4160.685 E(IMPR)=157.368 E(VDW )=1632.930 E(ELEC)=-31683.324 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=75.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.179 E(kin)=40.974 temperature=1.915 | | Etotal =109.887 grad(E)=0.419 E(BOND)=20.119 E(ANGL)=20.253 | | E(DIHE)=7.591 E(IMPR)=5.461 E(VDW )=60.381 E(ELEC)=121.549 | | E(HARM)=0.000 E(CDIH)=0.968 E(NCS )=0.000 E(NOE )=4.288 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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 7180 SELRPN: 1477 atoms have been selected out of 7180 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 7180 SELRPN: 1477 atoms have been selected out of 7180 SELRPN: 1477 atoms have been selected out of 7180 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 SELRPN: 7180 atoms have been selected out of 7180 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 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 SELRPN: 8 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 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 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 SELRPN: 26 atoms have been selected out of 7180 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 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 SELRPN: 2 atoms have been selected out of 7180 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 170 atoms have been selected out of 7180 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 SELRPN: 188 atoms have been selected out of 7180 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7180 atoms have been selected out of 7180 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= 21540 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 velocity [A/ps] : -0.00124 -0.00444 0.00854 ang. mom. [amu A/ps] : 26476.95390 5324.32335 50887.79873 kin. ener. [Kcal/mol] : 0.04038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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)=-23444.191 E(kin)=535.213 temperature=25.008 | | Etotal =-23979.404 grad(E)=11.756 E(BOND)=1027.955 E(ANGL)=660.007 | | E(DIHE)=4142.658 E(IMPR)=167.790 E(VDW )=1683.915 E(ELEC)=-31745.970 | | E(HARM)=0.000 E(CDIH)=6.995 E(NCS )=0.000 E(NOE )=77.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24038.157 E(kin)=553.728 temperature=25.873 | | Etotal =-24591.884 grad(E)=8.171 E(BOND)=886.365 E(ANGL)=532.759 | | E(DIHE)=4155.130 E(IMPR)=124.219 E(VDW )=1687.992 E(ELEC)=-32048.850 | | E(HARM)=0.000 E(CDIH)=3.571 E(NCS )=0.000 E(NOE )=66.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23828.192 E(kin)=607.162 temperature=28.369 | | Etotal =-24435.355 grad(E)=8.861 E(BOND)=915.799 E(ANGL)=549.632 | | E(DIHE)=4146.125 E(IMPR)=132.704 E(VDW )=1639.701 E(ELEC)=-31896.324 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=72.326 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=180.448 E(kin)=42.283 temperature=1.976 | | Etotal =145.277 grad(E)=0.717 E(BOND)=27.587 E(ANGL)=29.444 | | E(DIHE)=5.329 E(IMPR)=7.674 E(VDW )=28.937 E(ELEC)=90.742 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=2.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24101.773 E(kin)=536.412 temperature=25.064 | | Etotal =-24638.185 grad(E)=7.769 E(BOND)=890.291 E(ANGL)=500.688 | | E(DIHE)=4154.209 E(IMPR)=119.631 E(VDW )=1751.756 E(ELEC)=-32132.522 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=73.324 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24075.928 E(kin)=542.155 temperature=25.332 | | Etotal =-24618.083 grad(E)=8.010 E(BOND)=891.621 E(ANGL)=514.567 | | E(DIHE)=4154.290 E(IMPR)=123.450 E(VDW )=1742.026 E(ELEC)=-32118.312 | | E(HARM)=0.000 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=70.262 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.217 E(kin)=10.147 temperature=0.474 | | Etotal =17.997 grad(E)=0.218 E(BOND)=10.937 E(ANGL)=8.522 | | E(DIHE)=2.202 E(IMPR)=2.278 E(VDW )=25.583 E(ELEC)=33.550 | | E(HARM)=0.000 E(CDIH)=0.449 E(NCS )=0.000 E(NOE )=3.120 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-23952.060 E(kin)=574.658 temperature=26.851 | | Etotal =-24526.719 grad(E)=8.435 E(BOND)=903.710 E(ANGL)=532.099 | | E(DIHE)=4150.208 E(IMPR)=128.077 E(VDW )=1690.863 E(ELEC)=-32007.318 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=71.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.248 E(kin)=44.743 temperature=2.091 | | Etotal =138.065 grad(E)=0.679 E(BOND)=24.218 E(ANGL)=27.878 | | E(DIHE)=5.770 E(IMPR)=7.311 E(VDW )=57.996 E(ELEC)=130.382 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=2.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24087.871 E(kin)=542.401 temperature=25.343 | | Etotal =-24630.271 grad(E)=7.889 E(BOND)=875.797 E(ANGL)=505.437 | | E(DIHE)=4158.255 E(IMPR)=119.364 E(VDW )=1696.716 E(ELEC)=-32061.956 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=72.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24095.037 E(kin)=533.653 temperature=24.935 | | Etotal =-24628.690 grad(E)=7.947 E(BOND)=887.570 E(ANGL)=505.907 | | E(DIHE)=4154.852 E(IMPR)=121.371 E(VDW )=1739.448 E(ELEC)=-32114.733 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=73.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.850 E(kin)=7.278 temperature=0.340 | | Etotal =8.481 grad(E)=0.121 E(BOND)=8.296 E(ANGL)=5.147 | | E(DIHE)=2.036 E(IMPR)=2.382 E(VDW )=19.265 E(ELEC)=25.898 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23999.719 E(kin)=560.990 temperature=26.212 | | Etotal =-24560.709 grad(E)=8.272 E(BOND)=898.330 E(ANGL)=523.369 | | E(DIHE)=4151.756 E(IMPR)=125.842 E(VDW )=1707.058 E(ELEC)=-32043.123 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=71.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.412 E(kin)=41.544 temperature=1.941 | | Etotal =122.649 grad(E)=0.605 E(BOND)=21.721 E(ANGL)=26.066 | | E(DIHE)=5.326 E(IMPR)=6.893 E(VDW )=53.764 E(ELEC)=118.830 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=2.589 | | 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 1032265 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24052.778 E(kin)=519.598 temperature=24.278 | | Etotal =-24572.376 grad(E)=8.263 E(BOND)=906.462 E(ANGL)=525.604 | | E(DIHE)=4159.829 E(IMPR)=125.581 E(VDW )=1663.575 E(ELEC)=-32026.571 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=69.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24072.435 E(kin)=530.385 temperature=24.782 | | Etotal =-24602.820 grad(E)=8.033 E(BOND)=889.620 E(ANGL)=511.678 | | E(DIHE)=4155.497 E(IMPR)=123.244 E(VDW )=1671.462 E(ELEC)=-32029.851 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=71.114 | | 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)=9.592 E(kin)=5.820 temperature=0.272 | | Etotal =11.975 grad(E)=0.102 E(BOND)=9.969 E(ANGL)=7.752 | | E(DIHE)=1.968 E(IMPR)=3.074 E(VDW )=17.862 E(ELEC)=19.626 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=1.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24017.898 E(kin)=553.339 temperature=25.854 | | Etotal =-24571.237 grad(E)=8.213 E(BOND)=896.153 E(ANGL)=520.446 | | E(DIHE)=4152.691 E(IMPR)=125.192 E(VDW )=1698.159 E(ELEC)=-32039.805 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=71.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.525 E(kin)=38.452 temperature=1.797 | | Etotal =107.937 grad(E)=0.536 E(BOND)=19.823 E(ANGL)=23.457 | | E(DIHE)=4.987 E(IMPR)=6.266 E(VDW )=49.853 E(ELEC)=103.536 | | E(HARM)=0.000 E(CDIH)=0.715 E(NCS )=0.000 E(NOE )=2.377 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.17535 3.66272 -12.36293 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= 21540 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24572.376 grad(E)=8.263 E(BOND)=906.462 E(ANGL)=525.604 | | E(DIHE)=4159.829 E(IMPR)=125.581 E(VDW )=1663.575 E(ELEC)=-32026.571 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=69.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24580.537 grad(E)=8.059 E(BOND)=902.375 E(ANGL)=522.527 | | E(DIHE)=4159.804 E(IMPR)=124.579 E(VDW )=1663.447 E(ELEC)=-32026.370 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=69.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-24644.768 grad(E)=6.338 E(BOND)=869.260 E(ANGL)=498.431 | | E(DIHE)=4159.610 E(IMPR)=117.370 E(VDW )=1662.362 E(ELEC)=-32024.551 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=69.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-24739.176 grad(E)=5.002 E(BOND)=806.287 E(ANGL)=464.832 | | E(DIHE)=4159.461 E(IMPR)=117.059 E(VDW )=1659.513 E(ELEC)=-32018.402 | | E(HARM)=0.000 E(CDIH)=2.799 E(NCS )=0.000 E(NOE )=69.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-24763.202 grad(E)=7.383 E(BOND)=779.149 E(ANGL)=455.944 | | E(DIHE)=4157.180 E(IMPR)=134.199 E(VDW )=1656.248 E(ELEC)=-32018.080 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=69.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-24777.215 grad(E)=4.191 E(BOND)=785.840 E(ANGL)=457.913 | | E(DIHE)=4157.993 E(IMPR)=109.740 E(VDW )=1657.399 E(ELEC)=-32018.204 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=69.236 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-24814.638 grad(E)=2.714 E(BOND)=770.736 E(ANGL)=447.197 | | E(DIHE)=4157.259 E(IMPR)=103.522 E(VDW )=1654.948 E(ELEC)=-32020.533 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=69.226 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-24821.832 grad(E)=3.556 E(BOND)=767.558 E(ANGL)=443.197 | | E(DIHE)=4156.851 E(IMPR)=106.792 E(VDW )=1653.462 E(ELEC)=-32022.097 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=69.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-24829.949 grad(E)=5.135 E(BOND)=768.332 E(ANGL)=439.215 | | E(DIHE)=4156.854 E(IMPR)=111.981 E(VDW )=1649.355 E(ELEC)=-32027.787 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=69.073 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-24840.216 grad(E)=2.515 E(BOND)=765.930 E(ANGL)=439.521 | | E(DIHE)=4156.805 E(IMPR)=99.630 E(VDW )=1651.037 E(ELEC)=-32025.354 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=69.132 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-24854.618 grad(E)=1.918 E(BOND)=762.731 E(ANGL)=436.122 | | E(DIHE)=4156.463 E(IMPR)=97.350 E(VDW )=1649.137 E(ELEC)=-32028.256 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=68.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-24861.411 grad(E)=2.961 E(BOND)=761.717 E(ANGL)=433.528 | | E(DIHE)=4156.132 E(IMPR)=100.984 E(VDW )=1646.800 E(ELEC)=-32032.038 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=68.787 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-24881.061 grad(E)=3.047 E(BOND)=760.894 E(ANGL)=427.985 | | E(DIHE)=4155.399 E(IMPR)=100.013 E(VDW )=1642.722 E(ELEC)=-32039.266 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=68.586 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-24881.165 grad(E)=2.834 E(BOND)=760.643 E(ANGL)=428.154 | | E(DIHE)=4155.440 E(IMPR)=99.196 E(VDW )=1642.976 E(ELEC)=-32038.779 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=68.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-24898.112 grad(E)=2.406 E(BOND)=759.755 E(ANGL)=423.251 | | E(DIHE)=4154.986 E(IMPR)=98.212 E(VDW )=1639.626 E(ELEC)=-32045.308 | | E(HARM)=0.000 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=68.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-24898.179 grad(E)=2.257 E(BOND)=759.597 E(ANGL)=423.393 | | E(DIHE)=4155.002 E(IMPR)=97.600 E(VDW )=1639.805 E(ELEC)=-32044.924 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=68.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-24914.622 grad(E)=1.626 E(BOND)=757.756 E(ANGL)=419.779 | | E(DIHE)=4154.742 E(IMPR)=94.922 E(VDW )=1637.454 E(ELEC)=-32050.704 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=68.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-24920.807 grad(E)=2.343 E(BOND)=760.193 E(ANGL)=418.267 | | E(DIHE)=4154.637 E(IMPR)=96.212 E(VDW )=1635.240 E(ELEC)=-32056.998 | | E(HARM)=0.000 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=68.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0004 ----------------------- | Etotal =-24942.611 grad(E)=2.561 E(BOND)=761.523 E(ANGL)=416.562 | | E(DIHE)=4153.255 E(IMPR)=97.668 E(VDW )=1630.660 E(ELEC)=-32073.636 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=68.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-24942.640 grad(E)=2.470 E(BOND)=761.254 E(ANGL)=416.435 | | E(DIHE)=4153.295 E(IMPR)=97.279 E(VDW )=1630.793 E(ELEC)=-32073.052 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=68.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-24952.603 grad(E)=3.847 E(BOND)=765.520 E(ANGL)=416.221 | | E(DIHE)=4152.685 E(IMPR)=102.783 E(VDW )=1627.718 E(ELEC)=-32089.089 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=68.683 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-24956.784 grad(E)=2.335 E(BOND)=762.296 E(ANGL)=415.442 | | E(DIHE)=4152.867 E(IMPR)=96.024 E(VDW )=1628.597 E(ELEC)=-32083.465 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=68.610 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-24969.536 grad(E)=1.800 E(BOND)=763.977 E(ANGL)=412.429 | | E(DIHE)=4152.931 E(IMPR)=94.982 E(VDW )=1626.909 E(ELEC)=-32092.443 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=68.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-24969.537 grad(E)=1.816 E(BOND)=764.025 E(ANGL)=412.419 | | E(DIHE)=4152.933 E(IMPR)=95.029 E(VDW )=1626.897 E(ELEC)=-32092.522 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=68.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-24977.109 grad(E)=1.881 E(BOND)=763.956 E(ANGL)=410.441 | | E(DIHE)=4152.780 E(IMPR)=95.143 E(VDW )=1625.951 E(ELEC)=-32097.062 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=68.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-24977.111 grad(E)=1.847 E(BOND)=763.930 E(ANGL)=410.460 | | E(DIHE)=4152.782 E(IMPR)=95.051 E(VDW )=1625.966 E(ELEC)=-32096.981 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=68.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-24985.666 grad(E)=1.636 E(BOND)=762.731 E(ANGL)=408.686 | | E(DIHE)=4152.507 E(IMPR)=94.329 E(VDW )=1625.420 E(ELEC)=-32100.914 | | E(HARM)=0.000 E(CDIH)=3.004 E(NCS )=0.000 E(NOE )=68.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-24985.812 grad(E)=1.860 E(BOND)=762.795 E(ANGL)=408.568 | | E(DIHE)=4152.473 E(IMPR)=94.914 E(VDW )=1625.367 E(ELEC)=-32101.497 | | E(HARM)=0.000 E(CDIH)=3.000 E(NCS )=0.000 E(NOE )=68.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-24996.709 grad(E)=1.519 E(BOND)=760.723 E(ANGL)=407.037 | | E(DIHE)=4151.538 E(IMPR)=94.195 E(VDW )=1625.446 E(ELEC)=-32107.284 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=68.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-24997.450 grad(E)=1.931 E(BOND)=760.809 E(ANGL)=407.052 | | E(DIHE)=4151.256 E(IMPR)=95.404 E(VDW )=1625.578 E(ELEC)=-32109.231 | | E(HARM)=0.000 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=68.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-25001.458 grad(E)=3.400 E(BOND)=759.481 E(ANGL)=407.276 | | E(DIHE)=4150.795 E(IMPR)=100.168 E(VDW )=1626.535 E(ELEC)=-32117.694 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=68.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-25004.478 grad(E)=1.907 E(BOND)=759.199 E(ANGL)=406.741 | | E(DIHE)=4150.965 E(IMPR)=95.083 E(VDW )=1626.047 E(ELEC)=-32114.349 | | E(HARM)=0.000 E(CDIH)=3.220 E(NCS )=0.000 E(NOE )=68.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25011.780 grad(E)=1.285 E(BOND)=758.085 E(ANGL)=406.360 | | E(DIHE)=4150.888 E(IMPR)=93.419 E(VDW )=1626.716 E(ELEC)=-32119.275 | | E(HARM)=0.000 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=68.608 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-25011.813 grad(E)=1.370 E(BOND)=758.142 E(ANGL)=406.399 | | E(DIHE)=4150.886 E(IMPR)=93.564 E(VDW )=1626.776 E(ELEC)=-32119.626 | | E(HARM)=0.000 E(CDIH)=3.436 E(NCS )=0.000 E(NOE )=68.609 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-25017.298 grad(E)=1.035 E(BOND)=756.932 E(ANGL)=405.218 | | E(DIHE)=4150.456 E(IMPR)=92.759 E(VDW )=1627.288 E(ELEC)=-32121.919 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=68.617 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-25018.669 grad(E)=1.510 E(BOND)=756.794 E(ANGL)=404.806 | | E(DIHE)=4150.128 E(IMPR)=93.643 E(VDW )=1627.783 E(ELEC)=-32123.769 | | E(HARM)=0.000 E(CDIH)=3.313 E(NCS )=0.000 E(NOE )=68.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-25024.760 grad(E)=1.939 E(BOND)=756.279 E(ANGL)=403.693 | | E(DIHE)=4149.831 E(IMPR)=94.666 E(VDW )=1629.019 E(ELEC)=-32130.083 | | E(HARM)=0.000 E(CDIH)=3.237 E(NCS )=0.000 E(NOE )=68.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25024.837 grad(E)=1.739 E(BOND)=756.214 E(ANGL)=403.720 | | E(DIHE)=4149.857 E(IMPR)=94.106 E(VDW )=1628.878 E(ELEC)=-32129.452 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=68.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-25032.608 grad(E)=1.277 E(BOND)=756.483 E(ANGL)=403.316 | | E(DIHE)=4149.625 E(IMPR)=92.542 E(VDW )=1630.209 E(ELEC)=-32136.542 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=68.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-25033.171 grad(E)=1.613 E(BOND)=757.122 E(ANGL)=403.574 | | E(DIHE)=4149.557 E(IMPR)=93.088 E(VDW )=1630.757 E(ELEC)=-32139.023 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=68.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-25036.996 grad(E)=2.483 E(BOND)=759.210 E(ANGL)=403.358 | | E(DIHE)=4149.245 E(IMPR)=95.238 E(VDW )=1632.771 E(ELEC)=-32148.475 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=68.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-25038.061 grad(E)=1.614 E(BOND)=758.193 E(ANGL)=403.219 | | E(DIHE)=4149.335 E(IMPR)=92.914 E(VDW )=1632.076 E(ELEC)=-32145.474 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=68.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25044.315 grad(E)=1.077 E(BOND)=759.546 E(ANGL)=402.255 | | E(DIHE)=4149.093 E(IMPR)=92.283 E(VDW )=1633.615 E(ELEC)=-32152.693 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=68.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-25044.843 grad(E)=1.357 E(BOND)=760.632 E(ANGL)=402.201 | | E(DIHE)=4149.012 E(IMPR)=92.937 E(VDW )=1634.275 E(ELEC)=-32155.477 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=68.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-25049.791 grad(E)=1.461 E(BOND)=760.929 E(ANGL)=401.052 | | E(DIHE)=4148.910 E(IMPR)=93.184 E(VDW )=1636.066 E(ELEC)=-32161.302 | | E(HARM)=0.000 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=67.961 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-25049.796 grad(E)=1.508 E(BOND)=760.971 E(ANGL)=401.035 | | E(DIHE)=4148.907 E(IMPR)=93.287 E(VDW )=1636.128 E(ELEC)=-32161.489 | | E(HARM)=0.000 E(CDIH)=3.408 E(NCS )=0.000 E(NOE )=67.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25054.397 grad(E)=1.401 E(BOND)=760.793 E(ANGL)=400.579 | | E(DIHE)=4148.789 E(IMPR)=92.667 E(VDW )=1638.325 E(ELEC)=-32166.712 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=67.829 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-25054.420 grad(E)=1.305 E(BOND)=760.732 E(ANGL)=400.564 | | E(DIHE)=4148.795 E(IMPR)=92.513 E(VDW )=1638.171 E(ELEC)=-32166.367 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=67.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25058.917 grad(E)=0.925 E(BOND)=760.081 E(ANGL)=400.217 | | E(DIHE)=4148.476 E(IMPR)=91.857 E(VDW )=1639.859 E(ELEC)=-32170.425 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=67.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-25059.354 grad(E)=1.195 E(BOND)=760.178 E(ANGL)=400.294 | | E(DIHE)=4148.360 E(IMPR)=92.370 E(VDW )=1640.617 E(ELEC)=-32172.137 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=67.694 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-25063.634 grad(E)=1.235 E(BOND)=760.074 E(ANGL)=400.213 | | E(DIHE)=4148.009 E(IMPR)=92.126 E(VDW )=1642.919 E(ELEC)=-32177.839 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=67.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25063.639 grad(E)=1.278 E(BOND)=760.104 E(ANGL)=400.235 | | E(DIHE)=4147.998 E(IMPR)=92.197 E(VDW )=1643.004 E(ELEC)=-32178.040 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=67.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25068.086 grad(E)=1.157 E(BOND)=759.762 E(ANGL)=399.711 | | E(DIHE)=4147.668 E(IMPR)=91.969 E(VDW )=1645.481 E(ELEC)=-32183.428 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=67.495 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-25068.092 grad(E)=1.201 E(BOND)=759.786 E(ANGL)=399.716 | | E(DIHE)=4147.657 E(IMPR)=92.056 E(VDW )=1645.582 E(ELEC)=-32183.637 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=67.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-25072.847 grad(E)=0.902 E(BOND)=758.525 E(ANGL)=398.658 | | E(DIHE)=4147.397 E(IMPR)=91.125 E(VDW )=1647.997 E(ELEC)=-32187.242 | | E(HARM)=0.000 E(CDIH)=3.194 E(NCS )=0.000 E(NOE )=67.499 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-25073.061 grad(E)=1.094 E(BOND)=758.522 E(ANGL)=398.591 | | E(DIHE)=4147.341 E(IMPR)=91.306 E(VDW )=1648.665 E(ELEC)=-32188.181 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=67.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-25075.228 grad(E)=1.827 E(BOND)=756.993 E(ANGL)=397.168 | | E(DIHE)=4147.164 E(IMPR)=92.736 E(VDW )=1651.397 E(ELEC)=-32191.465 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=67.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-25075.856 grad(E)=1.189 E(BOND)=757.238 E(ANGL)=397.464 | | E(DIHE)=4147.214 E(IMPR)=91.407 E(VDW )=1650.492 E(ELEC)=-32190.412 | | E(HARM)=0.000 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=67.561 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-25078.722 grad(E)=0.951 E(BOND)=756.521 E(ANGL)=396.844 | | E(DIHE)=4147.195 E(IMPR)=91.084 E(VDW )=1652.379 E(ELEC)=-32193.588 | | E(HARM)=0.000 E(CDIH)=3.207 E(NCS )=0.000 E(NOE )=67.636 | | 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= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-25078.724 grad(E)=0.975 E(BOND)=756.522 E(ANGL)=396.839 | | E(DIHE)=4147.195 E(IMPR)=91.116 E(VDW )=1652.429 E(ELEC)=-32193.670 | | E(HARM)=0.000 E(CDIH)=3.209 E(NCS )=0.000 E(NOE )=67.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-25081.096 grad(E)=0.868 E(BOND)=756.718 E(ANGL)=396.798 | | E(DIHE)=4147.226 E(IMPR)=90.998 E(VDW )=1653.688 E(ELEC)=-32197.382 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=67.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-25081.226 grad(E)=1.087 E(BOND)=756.894 E(ANGL)=396.855 | | E(DIHE)=4147.240 E(IMPR)=91.327 E(VDW )=1654.072 E(ELEC)=-32198.480 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=67.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25083.912 grad(E)=0.969 E(BOND)=757.811 E(ANGL)=397.043 | | E(DIHE)=4147.337 E(IMPR)=90.674 E(VDW )=1655.855 E(ELEC)=-32203.525 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=67.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-25083.927 grad(E)=1.042 E(BOND)=757.928 E(ANGL)=397.086 | | E(DIHE)=4147.346 E(IMPR)=90.739 E(VDW )=1656.001 E(ELEC)=-32203.924 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=67.814 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-25086.784 grad(E)=0.926 E(BOND)=758.290 E(ANGL)=396.909 | | E(DIHE)=4147.250 E(IMPR)=90.235 E(VDW )=1657.938 E(ELEC)=-32208.366 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=67.930 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-25086.848 grad(E)=1.072 E(BOND)=758.447 E(ANGL)=396.938 | | E(DIHE)=4147.239 E(IMPR)=90.405 E(VDW )=1658.284 E(ELEC)=-32209.134 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=67.951 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-25089.461 grad(E)=1.077 E(BOND)=758.228 E(ANGL)=396.349 | | E(DIHE)=4147.131 E(IMPR)=90.876 E(VDW )=1660.514 E(ELEC)=-32213.646 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=68.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25089.490 grad(E)=0.969 E(BOND)=758.185 E(ANGL)=396.362 | | E(DIHE)=4147.139 E(IMPR)=90.672 E(VDW )=1660.295 E(ELEC)=-32213.217 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=68.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25092.064 grad(E)=0.726 E(BOND)=758.238 E(ANGL)=395.859 | | E(DIHE)=4147.548 E(IMPR)=90.083 E(VDW )=1662.015 E(ELEC)=-32216.959 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=68.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-25092.155 grad(E)=0.864 E(BOND)=758.377 E(ANGL)=395.823 | | E(DIHE)=4147.647 E(IMPR)=90.212 E(VDW )=1662.417 E(ELEC)=-32217.805 | | E(HARM)=0.000 E(CDIH)=3.060 E(NCS )=0.000 E(NOE )=68.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-25094.740 grad(E)=0.889 E(BOND)=759.141 E(ANGL)=395.569 | | E(DIHE)=4147.875 E(IMPR)=90.022 E(VDW )=1664.457 E(ELEC)=-32222.926 | | E(HARM)=0.000 E(CDIH)=2.964 E(NCS )=0.000 E(NOE )=68.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-25094.877 grad(E)=1.118 E(BOND)=759.523 E(ANGL)=395.608 | | E(DIHE)=4147.946 E(IMPR)=90.270 E(VDW )=1665.064 E(ELEC)=-32224.404 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=68.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25096.472 grad(E)=1.353 E(BOND)=760.790 E(ANGL)=395.867 | | E(DIHE)=4148.013 E(IMPR)=90.722 E(VDW )=1667.889 E(ELEC)=-32230.810 | | E(HARM)=0.000 E(CDIH)=2.820 E(NCS )=0.000 E(NOE )=68.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-25096.802 grad(E)=0.900 E(BOND)=760.299 E(ANGL)=395.705 | | E(DIHE)=4147.990 E(IMPR)=90.029 E(VDW )=1667.045 E(ELEC)=-32228.938 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=68.216 | | 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= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-25098.765 grad(E)=0.635 E(BOND)=759.968 E(ANGL)=395.565 | | E(DIHE)=4148.012 E(IMPR)=89.635 E(VDW )=1668.358 E(ELEC)=-32231.337 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=68.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-25099.687 grad(E)=0.876 E(BOND)=760.105 E(ANGL)=395.725 | | E(DIHE)=4148.054 E(IMPR)=89.733 E(VDW )=1670.115 E(ELEC)=-32234.446 | | E(HARM)=0.000 E(CDIH)=2.750 E(NCS )=0.000 E(NOE )=68.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-25100.864 grad(E)=1.574 E(BOND)=759.414 E(ANGL)=395.150 | | E(DIHE)=4148.285 E(IMPR)=90.558 E(VDW )=1673.113 E(ELEC)=-32238.471 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=68.260 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-25101.424 grad(E)=0.952 E(BOND)=759.515 E(ANGL)=395.253 | | E(DIHE)=4148.196 E(IMPR)=89.565 E(VDW )=1672.007 E(ELEC)=-32237.016 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=68.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25103.585 grad(E)=0.665 E(BOND)=758.899 E(ANGL)=394.714 | | E(DIHE)=4148.029 E(IMPR)=89.407 E(VDW )=1673.986 E(ELEC)=-32239.703 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=68.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-25103.722 grad(E)=0.823 E(BOND)=758.856 E(ANGL)=394.638 | | E(DIHE)=4147.980 E(IMPR)=89.628 E(VDW )=1674.641 E(ELEC)=-32240.569 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=68.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-25105.588 grad(E)=0.776 E(BOND)=758.900 E(ANGL)=394.803 | | E(DIHE)=4147.709 E(IMPR)=89.726 E(VDW )=1676.708 E(ELEC)=-32244.411 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=68.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-25105.602 grad(E)=0.844 E(BOND)=758.939 E(ANGL)=394.840 | | E(DIHE)=4147.685 E(IMPR)=89.828 E(VDW )=1676.902 E(ELEC)=-32244.764 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=68.179 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25107.231 grad(E)=0.844 E(BOND)=759.385 E(ANGL)=395.210 | | E(DIHE)=4147.634 E(IMPR)=90.017 E(VDW )=1679.234 E(ELEC)=-32249.569 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=68.166 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25107.260 grad(E)=0.738 E(BOND)=759.284 E(ANGL)=395.133 | | E(DIHE)=4147.639 E(IMPR)=89.865 E(VDW )=1678.955 E(ELEC)=-32249.005 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=68.167 | | E(COUP)=0.000 E(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 =-25108.960 grad(E)=0.551 E(BOND)=759.164 E(ANGL)=394.779 | | E(DIHE)=4147.832 E(IMPR)=89.888 E(VDW )=1680.702 E(ELEC)=-32252.204 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=68.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-25109.179 grad(E)=0.741 E(BOND)=759.294 E(ANGL)=394.712 | | E(DIHE)=4147.940 E(IMPR)=90.203 E(VDW )=1681.610 E(ELEC)=-32253.834 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=68.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-25110.759 grad(E)=1.157 E(BOND)=758.880 E(ANGL)=394.433 | | E(DIHE)=4147.739 E(IMPR)=90.729 E(VDW )=1684.374 E(ELEC)=-32257.901 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=68.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-25110.810 grad(E)=0.977 E(BOND)=758.882 E(ANGL)=394.435 | | E(DIHE)=4147.767 E(IMPR)=90.474 E(VDW )=1683.953 E(ELEC)=-32257.292 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=68.195 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25112.465 grad(E)=0.739 E(BOND)=758.893 E(ANGL)=394.562 | | E(DIHE)=4147.528 E(IMPR)=90.179 E(VDW )=1686.356 E(ELEC)=-32260.982 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=68.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-25112.465 grad(E)=0.750 E(BOND)=758.898 E(ANGL)=394.567 | | E(DIHE)=4147.525 E(IMPR)=90.190 E(VDW )=1686.392 E(ELEC)=-32261.037 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=68.219 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-25113.945 grad(E)=0.526 E(BOND)=759.078 E(ANGL)=394.648 | | E(DIHE)=4147.615 E(IMPR)=89.860 E(VDW )=1687.898 E(ELEC)=-32263.983 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=68.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-25114.503 grad(E)=0.734 E(BOND)=759.618 E(ANGL)=394.951 | | E(DIHE)=4147.729 E(IMPR)=89.932 E(VDW )=1689.583 E(ELEC)=-32267.206 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=68.219 | | 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= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-25115.602 grad(E)=1.213 E(BOND)=760.788 E(ANGL)=395.187 | | E(DIHE)=4147.722 E(IMPR)=90.893 E(VDW )=1692.682 E(ELEC)=-32273.821 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=68.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-25115.865 grad(E)=0.812 E(BOND)=760.313 E(ANGL)=395.040 | | E(DIHE)=4147.720 E(IMPR)=90.220 E(VDW )=1691.723 E(ELEC)=-32271.805 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=68.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25117.355 grad(E)=0.642 E(BOND)=760.846 E(ANGL)=395.152 | | E(DIHE)=4147.446 E(IMPR)=90.212 E(VDW )=1693.886 E(ELEC)=-32275.927 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=68.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-25117.368 grad(E)=0.703 E(BOND)=760.935 E(ANGL)=395.185 | | E(DIHE)=4147.419 E(IMPR)=90.288 E(VDW )=1694.111 E(ELEC)=-32276.349 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=68.316 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-25118.747 grad(E)=0.608 E(BOND)=760.842 E(ANGL)=395.007 | | E(DIHE)=4147.173 E(IMPR)=90.273 E(VDW )=1695.915 E(ELEC)=-32279.017 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=68.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-25118.821 grad(E)=0.757 E(BOND)=760.894 E(ANGL)=395.009 | | E(DIHE)=4147.106 E(IMPR)=90.443 E(VDW )=1696.446 E(ELEC)=-32279.789 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=68.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25120.184 grad(E)=0.791 E(BOND)=760.863 E(ANGL)=394.825 | | E(DIHE)=4147.156 E(IMPR)=90.236 E(VDW )=1698.962 E(ELEC)=-32283.329 | | E(HARM)=0.000 E(CDIH)=2.709 E(NCS )=0.000 E(NOE )=68.394 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-25120.189 grad(E)=0.743 E(BOND)=760.847 E(ANGL)=394.824 | | E(DIHE)=4147.152 E(IMPR)=90.196 E(VDW )=1698.813 E(ELEC)=-32283.123 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=68.392 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-25121.677 grad(E)=0.671 E(BOND)=760.824 E(ANGL)=394.632 | | E(DIHE)=4147.207 E(IMPR)=90.126 E(VDW )=1701.175 E(ELEC)=-32286.793 | | E(HARM)=0.000 E(CDIH)=2.747 E(NCS )=0.000 E(NOE )=68.405 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-25121.704 grad(E)=0.766 E(BOND)=760.871 E(ANGL)=394.634 | | E(DIHE)=4147.218 E(IMPR)=90.223 E(VDW )=1701.545 E(ELEC)=-32287.359 | | E(HARM)=0.000 E(CDIH)=2.756 E(NCS )=0.000 E(NOE )=68.408 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-25122.668 grad(E)=1.046 E(BOND)=761.214 E(ANGL)=394.749 | | E(DIHE)=4147.034 E(IMPR)=90.824 E(VDW )=1704.386 E(ELEC)=-32292.147 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=68.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-25122.815 grad(E)=0.739 E(BOND)=761.056 E(ANGL)=394.675 | | E(DIHE)=4147.082 E(IMPR)=90.386 E(VDW )=1703.621 E(ELEC)=-32290.873 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=68.420 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25124.104 grad(E)=0.496 E(BOND)=761.130 E(ANGL)=394.799 | | E(DIHE)=4146.960 E(IMPR)=90.167 E(VDW )=1705.625 E(ELEC)=-32294.040 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=68.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-25124.190 grad(E)=0.613 E(BOND)=761.246 E(ANGL)=394.895 | | E(DIHE)=4146.923 E(IMPR)=90.273 E(VDW )=1706.299 E(ELEC)=-32295.091 | | E(HARM)=0.000 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=68.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-25125.411 grad(E)=0.494 E(BOND)=760.947 E(ANGL)=394.634 | | E(DIHE)=4146.978 E(IMPR)=89.861 E(VDW )=1708.178 E(ELEC)=-32297.244 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=68.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-25125.522 grad(E)=0.648 E(BOND)=760.933 E(ANGL)=394.596 | | E(DIHE)=4147.004 E(IMPR)=89.878 E(VDW )=1708.951 E(ELEC)=-32298.117 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=68.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-25126.638 grad(E)=0.805 E(BOND)=760.441 E(ANGL)=394.076 | | E(DIHE)=4146.887 E(IMPR)=90.092 E(VDW )=1711.596 E(ELEC)=-32301.021 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=68.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-25126.668 grad(E)=0.687 E(BOND)=760.469 E(ANGL)=394.123 | | E(DIHE)=4146.902 E(IMPR)=89.950 E(VDW )=1711.223 E(ELEC)=-32300.616 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=68.523 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-25128.033 grad(E)=0.536 E(BOND)=760.508 E(ANGL)=393.839 | | E(DIHE)=4146.714 E(IMPR)=89.838 E(VDW )=1713.419 E(ELEC)=-32303.793 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=68.591 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-25128.084 grad(E)=0.643 E(BOND)=760.591 E(ANGL)=393.820 | | E(DIHE)=4146.671 E(IMPR)=89.941 E(VDW )=1713.944 E(ELEC)=-32304.540 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=68.608 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-25129.229 grad(E)=0.797 E(BOND)=761.304 E(ANGL)=393.885 | | E(DIHE)=4146.809 E(IMPR)=89.909 E(VDW )=1716.235 E(ELEC)=-32308.948 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=68.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-25129.235 grad(E)=0.740 E(BOND)=761.235 E(ANGL)=393.867 | | E(DIHE)=4146.799 E(IMPR)=89.863 E(VDW )=1716.075 E(ELEC)=-32308.644 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=68.659 | | 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= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25130.365 grad(E)=0.615 E(BOND)=761.891 E(ANGL)=393.996 | | E(DIHE)=4146.909 E(IMPR)=89.639 E(VDW )=1718.120 E(ELEC)=-32312.516 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=68.694 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-25130.365 grad(E)=0.604 E(BOND)=761.874 E(ANGL)=393.990 | | E(DIHE)=4146.907 E(IMPR)=89.632 E(VDW )=1718.082 E(ELEC)=-32312.446 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=68.693 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-25131.424 grad(E)=0.449 E(BOND)=761.727 E(ANGL)=393.788 | | E(DIHE)=4146.737 E(IMPR)=89.670 E(VDW )=1719.309 E(ELEC)=-32314.212 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=68.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-25131.622 grad(E)=0.630 E(BOND)=761.777 E(ANGL)=393.755 | | E(DIHE)=4146.630 E(IMPR)=89.910 E(VDW )=1720.128 E(ELEC)=-32315.369 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=68.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-25132.236 grad(E)=1.068 E(BOND)=761.736 E(ANGL)=393.382 | | E(DIHE)=4146.564 E(IMPR)=90.287 E(VDW )=1722.192 E(ELEC)=-32317.926 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=68.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-25132.454 grad(E)=0.674 E(BOND)=761.678 E(ANGL)=393.462 | | E(DIHE)=4146.584 E(IMPR)=89.867 E(VDW )=1721.487 E(ELEC)=-32317.064 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=68.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-25133.480 grad(E)=0.522 E(BOND)=761.712 E(ANGL)=393.117 | | E(DIHE)=4146.576 E(IMPR)=89.793 E(VDW )=1722.822 E(ELEC)=-32319.005 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=68.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-25133.540 grad(E)=0.649 E(BOND)=761.784 E(ANGL)=393.047 | | E(DIHE)=4146.575 E(IMPR)=89.912 E(VDW )=1723.236 E(ELEC)=-32319.598 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=68.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-25134.593 grad(E)=0.632 E(BOND)=762.211 E(ANGL)=393.014 | | E(DIHE)=4146.483 E(IMPR)=90.019 E(VDW )=1724.790 E(ELEC)=-32322.592 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=68.614 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-25134.595 grad(E)=0.661 E(BOND)=762.241 E(ANGL)=393.019 | | E(DIHE)=4146.479 E(IMPR)=90.053 E(VDW )=1724.863 E(ELEC)=-32322.732 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=68.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-25135.753 grad(E)=0.545 E(BOND)=762.669 E(ANGL)=393.276 | | E(DIHE)=4146.469 E(IMPR)=89.938 E(VDW )=1726.365 E(ELEC)=-32325.891 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=68.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-25135.764 grad(E)=0.600 E(BOND)=762.743 E(ANGL)=393.321 | | E(DIHE)=4146.469 E(IMPR)=89.988 E(VDW )=1726.531 E(ELEC)=-32326.233 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=68.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-25136.894 grad(E)=0.503 E(BOND)=762.464 E(ANGL)=393.446 | | E(DIHE)=4146.334 E(IMPR)=89.966 E(VDW )=1727.828 E(ELEC)=-32328.264 | | E(HARM)=0.000 E(CDIH)=2.875 E(NCS )=0.000 E(NOE )=68.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-25136.931 grad(E)=0.598 E(BOND)=762.462 E(ANGL)=393.508 | | E(DIHE)=4146.307 E(IMPR)=90.063 E(VDW )=1728.115 E(ELEC)=-32328.703 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=68.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-25137.575 grad(E)=0.932 E(BOND)=761.836 E(ANGL)=393.711 | | E(DIHE)=4146.356 E(IMPR)=90.194 E(VDW )=1729.770 E(ELEC)=-32330.652 | | E(HARM)=0.000 E(CDIH)=2.856 E(NCS )=0.000 E(NOE )=68.354 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-25137.736 grad(E)=0.617 E(BOND)=761.962 E(ANGL)=393.603 | | E(DIHE)=4146.340 E(IMPR)=89.921 E(VDW )=1729.253 E(ELEC)=-32330.053 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=68.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25138.647 grad(E)=0.466 E(BOND)=761.560 E(ANGL)=393.655 | | E(DIHE)=4146.348 E(IMPR)=89.734 E(VDW )=1730.389 E(ELEC)=-32331.535 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=68.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-25138.662 grad(E)=0.528 E(BOND)=761.530 E(ANGL)=393.681 | | E(DIHE)=4146.350 E(IMPR)=89.771 E(VDW )=1730.561 E(ELEC)=-32331.755 | | E(HARM)=0.000 E(CDIH)=2.872 E(NCS )=0.000 E(NOE )=68.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-25139.622 grad(E)=0.386 E(BOND)=761.613 E(ANGL)=393.816 | | E(DIHE)=4146.233 E(IMPR)=89.775 E(VDW )=1731.584 E(ELEC)=-32333.826 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=68.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0002 ----------------------- | Etotal =-25139.820 grad(E)=0.542 E(BOND)=761.830 E(ANGL)=394.015 | | E(DIHE)=4146.158 E(IMPR)=89.956 E(VDW )=1732.316 E(ELEC)=-32335.278 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=68.292 | | 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= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-25140.463 grad(E)=0.984 E(BOND)=762.421 E(ANGL)=394.053 | | E(DIHE)=4146.086 E(IMPR)=90.623 E(VDW )=1734.168 E(ELEC)=-32338.974 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=68.278 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-25140.621 grad(E)=0.660 E(BOND)=762.171 E(ANGL)=393.997 | | E(DIHE)=4146.106 E(IMPR)=90.189 E(VDW )=1733.593 E(ELEC)=-32337.841 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=68.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-25141.470 grad(E)=0.526 E(BOND)=762.430 E(ANGL)=393.811 | | E(DIHE)=4146.194 E(IMPR)=90.036 E(VDW )=1734.874 E(ELEC)=-32339.974 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=68.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-25141.473 grad(E)=0.557 E(BOND)=762.457 E(ANGL)=393.807 | | E(DIHE)=4146.200 E(IMPR)=90.055 E(VDW )=1734.955 E(ELEC)=-32340.107 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=68.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-25142.238 grad(E)=0.468 E(BOND)=762.421 E(ANGL)=393.489 | | E(DIHE)=4146.191 E(IMPR)=89.887 E(VDW )=1735.953 E(ELEC)=-32341.378 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=68.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-25142.291 grad(E)=0.598 E(BOND)=762.451 E(ANGL)=393.410 | | E(DIHE)=4146.190 E(IMPR)=89.958 E(VDW )=1736.294 E(ELEC)=-32341.807 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=68.302 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-25143.124 grad(E)=0.506 E(BOND)=762.452 E(ANGL)=393.099 | | E(DIHE)=4146.035 E(IMPR)=89.921 E(VDW )=1737.673 E(ELEC)=-32343.561 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=68.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-25143.125 grad(E)=0.516 E(BOND)=762.455 E(ANGL)=393.095 | | E(DIHE)=4146.032 E(IMPR)=89.930 E(VDW )=1737.701 E(ELEC)=-32343.596 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=68.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-25143.939 grad(E)=0.406 E(BOND)=762.612 E(ANGL)=393.056 | | E(DIHE)=4146.133 E(IMPR)=89.763 E(VDW )=1738.689 E(ELEC)=-32345.423 | | E(HARM)=0.000 E(CDIH)=2.909 E(NCS )=0.000 E(NOE )=68.322 | | 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= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-25144.027 grad(E)=0.542 E(BOND)=762.761 E(ANGL)=393.087 | | E(DIHE)=4146.182 E(IMPR)=89.828 E(VDW )=1739.142 E(ELEC)=-32346.248 | | E(HARM)=0.000 E(CDIH)=2.896 E(NCS )=0.000 E(NOE )=68.326 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-25144.624 grad(E)=0.801 E(BOND)=763.264 E(ANGL)=393.128 | | E(DIHE)=4146.207 E(IMPR)=90.121 E(VDW )=1740.481 E(ELEC)=-32349.046 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=68.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-25144.701 grad(E)=0.583 E(BOND)=763.094 E(ANGL)=393.090 | | E(DIHE)=4146.199 E(IMPR)=89.896 E(VDW )=1740.138 E(ELEC)=-32348.339 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=68.370 | | 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= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-25145.503 grad(E)=0.414 E(BOND)=763.319 E(ANGL)=392.951 | | E(DIHE)=4146.081 E(IMPR)=89.935 E(VDW )=1741.084 E(ELEC)=-32350.151 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=68.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-25145.534 grad(E)=0.493 E(BOND)=763.411 E(ANGL)=392.942 | | E(DIHE)=4146.055 E(IMPR)=90.031 E(VDW )=1741.309 E(ELEC)=-32350.576 | | E(HARM)=0.000 E(CDIH)=2.844 E(NCS )=0.000 E(NOE )=68.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-25146.325 grad(E)=0.398 E(BOND)=763.251 E(ANGL)=392.580 | | E(DIHE)=4146.163 E(IMPR)=89.858 E(VDW )=1742.044 E(ELEC)=-32351.591 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=68.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-25146.418 grad(E)=0.540 E(BOND)=763.259 E(ANGL)=392.463 | | E(DIHE)=4146.217 E(IMPR)=89.901 E(VDW )=1742.403 E(ELEC)=-32352.077 | | E(HARM)=0.000 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=68.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-25146.720 grad(E)=0.963 E(BOND)=763.059 E(ANGL)=392.403 | | E(DIHE)=4146.271 E(IMPR)=90.124 E(VDW )=1743.511 E(ELEC)=-32353.521 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=68.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-25146.952 grad(E)=0.541 E(BOND)=763.087 E(ANGL)=392.393 | | E(DIHE)=4146.249 E(IMPR)=89.779 E(VDW )=1743.066 E(ELEC)=-32352.950 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=68.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-25147.644 grad(E)=0.389 E(BOND)=762.998 E(ANGL)=392.559 | | E(DIHE)=4146.157 E(IMPR)=89.707 E(VDW )=1743.754 E(ELEC)=-32354.194 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=68.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-25147.711 grad(E)=0.504 E(BOND)=763.025 E(ANGL)=392.670 | | E(DIHE)=4146.120 E(IMPR)=89.785 E(VDW )=1744.049 E(ELEC)=-32354.718 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=68.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-25148.289 grad(E)=0.570 E(BOND)=763.192 E(ANGL)=393.012 | | E(DIHE)=4146.081 E(IMPR)=89.896 E(VDW )=1744.984 E(ELEC)=-32356.797 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=68.524 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-25148.298 grad(E)=0.504 E(BOND)=763.161 E(ANGL)=392.966 | | E(DIHE)=4146.085 E(IMPR)=89.835 E(VDW )=1744.880 E(ELEC)=-32356.568 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=68.526 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-25149.036 grad(E)=0.350 E(BOND)=763.212 E(ANGL)=393.093 | | E(DIHE)=4146.103 E(IMPR)=89.707 E(VDW )=1745.727 E(ELEC)=-32358.237 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=68.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-25149.092 grad(E)=0.439 E(BOND)=763.296 E(ANGL)=393.182 | | E(DIHE)=4146.111 E(IMPR)=89.750 E(VDW )=1746.037 E(ELEC)=-32358.837 | | E(HARM)=0.000 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=68.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-25149.793 grad(E)=0.425 E(BOND)=762.978 E(ANGL)=393.130 | | E(DIHE)=4146.098 E(IMPR)=89.700 E(VDW )=1746.945 E(ELEC)=-32359.952 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=68.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-25149.813 grad(E)=0.502 E(BOND)=762.948 E(ANGL)=393.141 | | E(DIHE)=4146.097 E(IMPR)=89.749 E(VDW )=1747.129 E(ELEC)=-32360.174 | | E(HARM)=0.000 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=68.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-25150.318 grad(E)=0.666 E(BOND)=762.957 E(ANGL)=393.159 | | E(DIHE)=4146.045 E(IMPR)=89.739 E(VDW )=1748.229 E(ELEC)=-32361.678 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=68.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-25150.368 grad(E)=0.499 E(BOND)=762.922 E(ANGL)=393.134 | | E(DIHE)=4146.056 E(IMPR)=89.635 E(VDW )=1747.972 E(ELEC)=-32361.332 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=68.420 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-25151.003 grad(E)=0.404 E(BOND)=763.169 E(ANGL)=393.225 | | E(DIHE)=4145.999 E(IMPR)=89.429 E(VDW )=1748.865 E(ELEC)=-32362.905 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=68.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-25151.021 grad(E)=0.475 E(BOND)=763.246 E(ANGL)=393.260 | | E(DIHE)=4145.989 E(IMPR)=89.449 E(VDW )=1749.049 E(ELEC)=-32363.226 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=68.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-25151.633 grad(E)=0.470 E(BOND)=763.701 E(ANGL)=393.453 | | E(DIHE)=4146.000 E(IMPR)=89.348 E(VDW )=1750.081 E(ELEC)=-32365.398 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=68.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-25151.633 grad(E)=0.484 E(BOND)=763.719 E(ANGL)=393.461 | | E(DIHE)=4146.001 E(IMPR)=89.355 E(VDW )=1750.113 E(ELEC)=-32365.464 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=68.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-25152.155 grad(E)=0.547 E(BOND)=764.072 E(ANGL)=393.714 | | E(DIHE)=4146.000 E(IMPR)=89.235 E(VDW )=1751.137 E(ELEC)=-32367.413 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=68.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-25152.167 grad(E)=0.473 E(BOND)=764.011 E(ANGL)=393.673 | | E(DIHE)=4145.999 E(IMPR)=89.201 E(VDW )=1751.005 E(ELEC)=-32367.165 | | E(HARM)=0.000 E(CDIH)=2.838 E(NCS )=0.000 E(NOE )=68.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-25152.718 grad(E)=0.453 E(BOND)=763.879 E(ANGL)=393.724 | | E(DIHE)=4145.862 E(IMPR)=89.202 E(VDW )=1751.799 E(ELEC)=-32368.190 | | E(HARM)=0.000 E(CDIH)=2.783 E(NCS )=0.000 E(NOE )=68.224 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-25152.723 grad(E)=0.499 E(BOND)=763.878 E(ANGL)=393.737 | | E(DIHE)=4145.847 E(IMPR)=89.233 E(VDW )=1751.885 E(ELEC)=-32368.300 | | E(HARM)=0.000 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=68.219 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-25153.190 grad(E)=0.516 E(BOND)=763.639 E(ANGL)=393.635 | | E(DIHE)=4145.665 E(IMPR)=89.475 E(VDW )=1752.744 E(ELEC)=-32369.286 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=68.174 | | E(COUP)=0.000 E(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 =-25153.202 grad(E)=0.440 E(BOND)=763.658 E(ANGL)=393.641 | | E(DIHE)=4145.690 E(IMPR)=89.390 E(VDW )=1752.624 E(ELEC)=-32369.151 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=68.180 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-25153.738 grad(E)=0.302 E(BOND)=763.517 E(ANGL)=393.502 | | E(DIHE)=4145.716 E(IMPR)=89.314 E(VDW )=1753.152 E(ELEC)=-32369.899 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=68.150 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-25153.866 grad(E)=0.413 E(BOND)=763.502 E(ANGL)=393.448 | | E(DIHE)=4145.739 E(IMPR)=89.377 E(VDW )=1753.572 E(ELEC)=-32370.483 | | E(HARM)=0.000 E(CDIH)=2.851 E(NCS )=0.000 E(NOE )=68.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-25154.437 grad(E)=0.498 E(BOND)=763.567 E(ANGL)=393.513 | | E(DIHE)=4145.824 E(IMPR)=89.408 E(VDW )=1754.271 E(ELEC)=-32371.946 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=68.065 | | 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= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-25154.437 grad(E)=0.487 E(BOND)=763.562 E(ANGL)=393.510 | | E(DIHE)=4145.822 E(IMPR)=89.400 E(VDW )=1754.255 E(ELEC)=-32371.914 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=68.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-25154.933 grad(E)=0.497 E(BOND)=763.585 E(ANGL)=393.680 | | E(DIHE)=4145.726 E(IMPR)=89.580 E(VDW )=1754.857 E(ELEC)=-32373.174 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=67.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-25154.942 grad(E)=0.436 E(BOND)=763.569 E(ANGL)=393.651 | | E(DIHE)=4145.737 E(IMPR)=89.518 E(VDW )=1754.786 E(ELEC)=-32373.028 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=68.006 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-25155.421 grad(E)=0.389 E(BOND)=763.363 E(ANGL)=393.560 | | E(DIHE)=4145.678 E(IMPR)=89.514 E(VDW )=1755.134 E(ELEC)=-32373.408 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=67.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-25155.439 grad(E)=0.468 E(BOND)=763.336 E(ANGL)=393.551 | | E(DIHE)=4145.664 E(IMPR)=89.569 E(VDW )=1755.217 E(ELEC)=-32373.495 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=67.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-25155.858 grad(E)=0.489 E(BOND)=763.238 E(ANGL)=393.260 | | E(DIHE)=4145.751 E(IMPR)=89.497 E(VDW )=1755.549 E(ELEC)=-32373.834 | | E(HARM)=0.000 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=67.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-25155.868 grad(E)=0.417 E(BOND)=763.237 E(ANGL)=393.292 | | E(DIHE)=4145.739 E(IMPR)=89.463 E(VDW )=1755.503 E(ELEC)=-32373.788 | | E(HARM)=0.000 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=67.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25156.318 grad(E)=0.319 E(BOND)=763.266 E(ANGL)=393.093 | | E(DIHE)=4145.799 E(IMPR)=89.428 E(VDW )=1755.652 E(ELEC)=-32374.254 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=67.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-25156.376 grad(E)=0.430 E(BOND)=763.323 E(ANGL)=393.019 | | E(DIHE)=4145.830 E(IMPR)=89.502 E(VDW )=1755.730 E(ELEC)=-32374.488 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=67.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-25156.745 grad(E)=0.580 E(BOND)=763.667 E(ANGL)=393.108 | | E(DIHE)=4145.800 E(IMPR)=89.744 E(VDW )=1755.931 E(ELEC)=-32375.701 | | E(HARM)=0.000 E(CDIH)=2.827 E(NCS )=0.000 E(NOE )=67.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-25156.775 grad(E)=0.446 E(BOND)=763.575 E(ANGL)=393.077 | | E(DIHE)=4145.806 E(IMPR)=89.618 E(VDW )=1755.887 E(ELEC)=-32375.442 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=67.882 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-25157.269 grad(E)=0.302 E(BOND)=763.874 E(ANGL)=393.330 | | E(DIHE)=4145.816 E(IMPR)=89.471 E(VDW )=1756.095 E(ELEC)=-32376.527 | | E(HARM)=0.000 E(CDIH)=2.806 E(NCS )=0.000 E(NOE )=67.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-25157.299 grad(E)=0.372 E(BOND)=764.004 E(ANGL)=393.430 | | E(DIHE)=4145.819 E(IMPR)=89.489 E(VDW )=1756.164 E(ELEC)=-32376.869 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=67.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-25157.775 grad(E)=0.278 E(BOND)=763.969 E(ANGL)=393.407 | | E(DIHE)=4145.730 E(IMPR)=89.482 E(VDW )=1756.373 E(ELEC)=-32377.377 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=67.838 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-25157.827 grad(E)=0.366 E(BOND)=764.003 E(ANGL)=393.429 | | E(DIHE)=4145.690 E(IMPR)=89.556 E(VDW )=1756.473 E(ELEC)=-32377.611 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=67.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0004 ----------------------- | Etotal =-25158.238 grad(E)=0.520 E(BOND)=763.778 E(ANGL)=393.094 | | E(DIHE)=4145.654 E(IMPR)=89.759 E(VDW )=1756.769 E(ELEC)=-32377.906 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=67.796 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-25158.256 grad(E)=0.429 E(BOND)=763.795 E(ANGL)=393.137 | | E(DIHE)=4145.660 E(IMPR)=89.677 E(VDW )=1756.718 E(ELEC)=-32377.858 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=67.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-25158.652 grad(E)=0.410 E(BOND)=763.744 E(ANGL)=393.050 | | E(DIHE)=4145.713 E(IMPR)=89.667 E(VDW )=1756.980 E(ELEC)=-32378.398 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=67.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-25158.654 grad(E)=0.380 E(BOND)=763.741 E(ANGL)=393.052 | | E(DIHE)=4145.709 E(IMPR)=89.649 E(VDW )=1756.962 E(ELEC)=-32378.360 | | E(HARM)=0.000 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=67.777 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-25159.066 grad(E)=0.307 E(BOND)=763.801 E(ANGL)=393.165 | | E(DIHE)=4145.677 E(IMPR)=89.680 E(VDW )=1757.150 E(ELEC)=-32379.103 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=67.752 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-25159.116 grad(E)=0.416 E(BOND)=763.872 E(ANGL)=393.246 | | E(DIHE)=4145.663 E(IMPR)=89.773 E(VDW )=1757.245 E(ELEC)=-32379.466 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=67.740 | | 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= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-25159.485 grad(E)=0.471 E(BOND)=764.090 E(ANGL)=393.437 | | E(DIHE)=4145.599 E(IMPR)=89.837 E(VDW )=1757.571 E(ELEC)=-32380.549 | | E(HARM)=0.000 E(CDIH)=2.839 E(NCS )=0.000 E(NOE )=67.692 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-25159.500 grad(E)=0.386 E(BOND)=764.039 E(ANGL)=393.396 | | E(DIHE)=4145.609 E(IMPR)=89.777 E(VDW )=1757.515 E(ELEC)=-32380.369 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=67.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25159.925 grad(E)=0.292 E(BOND)=763.962 E(ANGL)=393.247 | | E(DIHE)=4145.610 E(IMPR)=89.786 E(VDW )=1757.729 E(ELEC)=-32380.776 | | E(HARM)=0.000 E(CDIH)=2.857 E(NCS )=0.000 E(NOE )=67.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-25159.964 grad(E)=0.379 E(BOND)=763.968 E(ANGL)=393.210 | | E(DIHE)=4145.612 E(IMPR)=89.856 E(VDW )=1757.818 E(ELEC)=-32380.938 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=67.642 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.394 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.184 E(NOE)= 1.685 ========== spectrum 1 restraint 157 ========== set-i-atoms 47 GLU HN set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 5.597 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.117 E(NOE)= 0.688 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.304 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.174 E(NOE)= 1.511 ========== spectrum 1 restraint 347 ========== set-i-atoms 25 GLN HG2 set-j-atoms 26 GLU HN R= 5.127 NOE= 0.00 (- 0.00/+ 5.02) Delta= -0.107 E(NOE)= 0.567 ========== spectrum 1 restraint 412 ========== set-i-atoms 30 GLN HA set-j-atoms 33 GLU HG1 R= 5.252 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.112 E(NOE)= 0.625 ========== spectrum 1 restraint 416 ========== set-i-atoms 32 ARG HG1 32 ARG HG2 set-j-atoms 33 GLU HB1 33 GLU HB2 R= 4.385 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.155 E(NOE)= 1.206 ========== spectrum 1 restraint 459 ========== set-i-atoms 33 GLU HA set-j-atoms 36 ARG HD1 R= 5.473 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.103 E(NOE)= 0.529 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.640 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.140 E(NOE)= 0.974 ========== spectrum 1 restraint 469 ========== set-i-atoms 36 ARG HG1 set-j-atoms 40 ARG HN R= 5.429 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.129 E(NOE)= 0.833 ========== spectrum 1 restraint 533 ========== set-i-atoms 45 SER HA set-j-atoms 46 LYS HE2 R= 5.486 NOE= 0.00 (- 0.00/+ 5.38) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 651 ========== set-i-atoms 59 LEU HD21 59 LEU HD22 59 LEU HD23 set-j-atoms 81 ALA HN R= 5.632 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.152 E(NOE)= 1.155 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.655 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.155 E(NOE)= 1.199 ========== spectrum 1 restraint 768 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 71 GLN HB1 71 GLN HB2 R= 4.094 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.104 E(NOE)= 0.536 ========== spectrum 1 restraint 829 ========== set-i-atoms 79 GLU HG2 set-j-atoms 328 LEU HD21 328 LEU HD22 328 LEU HD23 R= 5.614 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.114 E(NOE)= 0.646 ========== spectrum 1 restraint 868 ========== set-i-atoms 73 GLN HG1 73 GLN HG2 set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 4.402 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 952 ========== set-i-atoms 35 CYS HB2 set-j-atoms 354 VAL HG11 354 VAL HG12 354 VAL HG13 R= 5.236 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.156 E(NOE)= 1.218 ========== spectrum 1 restraint 963 ========== set-i-atoms 63 PRO HD1 set-j-atoms 66 ILE HG12 R= 5.638 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.138 E(NOE)= 0.958 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.161 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.101 E(NOE)= 0.508 ========== spectrum 1 restraint 1025 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HD2 R= 4.421 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.111 E(NOE)= 0.616 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.325 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.105 E(NOE)= 0.547 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.668 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.168 E(NOE)= 1.418 ========== spectrum 1 restraint 1408 ========== set-i-atoms 55 LEU HB1 set-j-atoms 59 LEU HN R= 5.614 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.114 E(NOE)= 0.646 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.391 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.161 E(NOE)= 1.302 ========== spectrum 1 restraint 1469 ========== set-i-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 set-j-atoms 90 ARG HN R= 5.632 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.132 E(NOE)= 0.875 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.665 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.165 E(NOE)= 1.354 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.441 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.101 E(NOE)= 0.511 ========== 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= 3.653 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.143 E(NOE)= 1.028 ========== spectrum 1 restraint 1638 ========== set-i-atoms 18 TYR HE1 18 TYR HE2 set-j-atoms 362 LEU HG R= 5.079 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 1640 ========== set-i-atoms 18 TYR HD1 18 TYR HD2 set-j-atoms 362 LEU HB2 R= 4.914 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.114 E(NOE)= 0.647 ========== spectrum 1 restraint 2062 ========== set-i-atoms 330 GLN HA set-j-atoms 333 GLU HG1 R= 5.244 NOE= 0.00 (- 0.00/+ 5.14) Delta= -0.104 E(NOE)= 0.539 ========== spectrum 1 restraint 2066 ========== set-i-atoms 332 ARG HG1 332 ARG HG2 set-j-atoms 333 GLU HB1 333 GLU HB2 R= 4.354 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.124 E(NOE)= 0.769 ========== spectrum 1 restraint 2118 ========== set-i-atoms 336 ARG HG1 set-j-atoms 340 ARG HN R= 5.410 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.110 E(NOE)= 0.607 ========== spectrum 1 restraint 2296 ========== set-i-atoms 359 LEU HD21 359 LEU HD22 359 LEU HD23 set-j-atoms 381 ALA HN R= 5.622 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.142 E(NOE)= 1.015 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.664 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.164 E(NOE)= 1.347 ========== spectrum 1 restraint 2495 ========== set-i-atoms 373 GLN HG1 373 GLN HG2 set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 4.401 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.101 E(NOE)= 0.512 ========== 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= 4.598 NOE= 0.00 (- 0.00/+ 4.46) Delta= -0.138 E(NOE)= 0.950 ========== spectrum 1 restraint 2575 ========== set-i-atoms 54 VAL HG11 54 VAL HG12 54 VAL HG13 set-j-atoms 335 CYS HB2 R= 5.205 NOE= 0.00 (- 0.00/+ 5.08) Delta= -0.125 E(NOE)= 0.784 ========== spectrum 1 restraint 2585 ========== set-i-atoms 363 PRO HD1 set-j-atoms 366 ILE HG12 R= 5.628 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.128 E(NOE)= 0.822 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.176 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.116 E(NOE)= 0.677 ========== spectrum 1 restraint 2642 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 374 ARG HG1 374 ARG HG2 R= 4.661 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.151 E(NOE)= 1.147 ========== 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= 4.425 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.115 E(NOE)= 0.662 ========== spectrum 1 restraint 2725 ========== set-i-atoms 341 PRO HD2 set-j-atoms 344 ARG HN R= 5.633 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.366 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.146 E(NOE)= 1.064 ========== spectrum 1 restraint 2808 ========== set-i-atoms 373 GLN HA set-j-atoms 373 GLN HE22 R= 5.611 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.111 E(NOE)= 0.615 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.676 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.176 E(NOE)= 1.557 ========== spectrum 1 restraint 3077 ========== set-i-atoms 380 GLU HN set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 5.661 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.191 E(NOE)= 1.833 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.340 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.110 E(NOE)= 0.602 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.658 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.158 E(NOE)= 1.251 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.265 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.135 E(NOE)= 0.917 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.471 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.131 E(NOE)= 0.854 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.068 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.118 E(NOE)= 0.701 ========== spectrum 1 restraint 3299 ========== set-i-atoms 62 LEU HB2 set-j-atoms 318 TYR HD1 318 TYR HD2 R= 4.948 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.148 E(NOE)= 1.094 ========== spectrum 1 restraint 3830 ========== set-i-atoms 325 GLN HG1 325 GLN HG2 set-j-atoms 326 GLU HN R= 4.483 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.103 E(NOE)= 0.526 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 53 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 53 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 53.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.182473E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.422 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.422279 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 345 N | 345 CA ) 1.403 1.458 -0.055 0.753 250.000 ( 344 C | 345 N ) 1.274 1.329 -0.055 0.746 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.176499E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 HH11| 10 NH1 | 10 HH12) 111.607 120.002 -8.395 1.073 50.000 ( 12 HH11| 12 NH1 | 12 HH12) 114.802 120.002 -5.200 0.412 50.000 ( 33 N | 33 CA | 33 CB ) 105.243 110.476 -5.233 2.086 250.000 ( 33 CA | 33 CB | 33 HB2 ) 104.011 109.283 -5.272 0.423 50.000 ( 35 CA | 35 CB | 35 HB2 ) 114.403 109.283 5.119 0.399 50.000 ( 35 CB | 35 SG | 35 HG ) 102.879 107.977 -5.098 0.396 50.000 ( 36 HH11| 36 NH1 | 36 HH12) 114.515 120.002 -5.486 0.458 50.000 ( 39 CG | 39 CD1 | 39 HD12) 104.448 109.473 -5.024 0.384 50.000 ( 46 HE2 | 46 CE | 46 NZ ) 115.602 108.939 6.663 0.676 50.000 ( 47 HN | 47 N | 47 CA ) 124.462 119.237 5.226 0.416 50.000 ( 49 CG | 49 SD | 49 CE ) 94.992 100.899 -5.907 2.657 250.000 ( 53 CB | 53 CA | 53 C ) 115.567 110.109 5.458 2.268 250.000 ( 55 CA | 55 CB | 55 HB1 ) 101.168 109.283 -8.116 1.003 50.000 ( 62 CA | 62 CB | 62 HB2 ) 102.276 109.283 -7.007 0.748 50.000 ( 74 CD | 74 NE | 74 HE ) 112.681 118.099 -5.418 0.447 50.000 ( 74 HH21| 74 NH2 | 74 HH22) 114.207 120.002 -5.795 0.511 50.000 ( 84 N | 84 CA | 84 HA ) 100.066 108.051 -7.985 0.971 50.000 ( 84 N | 84 CA | 84 CB ) 117.500 110.476 7.023 3.756 250.000 ( 310 CD | 310 NE | 310 HE ) 111.791 118.099 -6.308 0.606 50.000 ( 310 HE | 310 NE | 310 CZ ) 125.017 119.249 5.768 0.507 50.000 ( 310 CZ | 310 NH1 | 310 HH12) 125.756 119.999 5.757 0.505 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 110.065 120.002 -9.937 1.504 50.000 ( 312 HH11| 312 NH1 | 312 HH12) 114.987 120.002 -5.014 0.383 50.000 ( 312 HH21| 312 NH2 | 312 HH22) 114.936 120.002 -5.066 0.391 50.000 ( 325 CB | 325 CG | 325 CD ) 117.677 112.594 5.083 1.967 250.000 ( 332 CD | 332 NE | 332 HE ) 112.093 118.099 -6.006 0.549 50.000 ( 332 HH11| 332 NH1 | 332 HH12) 114.818 120.002 -5.184 0.409 50.000 ( 346 HE2 | 346 CE | 346 NZ ) 114.271 108.939 5.332 0.433 50.000 ( 349 CG | 349 SD | 349 CE ) 95.259 100.899 -5.640 2.422 250.000 ( 353 CB | 353 CA | 353 C ) 115.725 110.109 5.616 2.401 250.000 ( 355 CA | 355 CB | 355 HB1 ) 101.992 109.283 -7.292 0.810 50.000 ( 355 CA | 355 CB | 355 CG ) 121.231 116.039 5.192 2.053 250.000 ( 362 CA | 362 CB | 362 HB2 ) 103.389 109.283 -5.894 0.529 50.000 ( 374 HH21| 374 NH2 | 374 HH22) 114.983 120.002 -5.019 0.384 50.000 ( 389 HH11| 389 NH1 | 389 HH12) 113.961 120.002 -6.041 0.556 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 35 RMS deviation= 1.194 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.19419 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 35.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) -174.037 180.000 -5.963 1.083 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 172.135 180.000 7.865 1.884 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 174.502 180.000 5.498 0.921 100.000 0 ( 27 CA | 27 C | 28 N | 28 CA ) 174.867 180.000 5.133 0.803 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) 174.542 180.000 5.458 0.907 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -170.723 180.000 -9.277 2.621 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) 174.605 180.000 5.395 0.887 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 174.393 180.000 5.607 0.957 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 173.875 180.000 6.125 1.143 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -171.454 180.000 -8.546 2.225 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -169.900 180.000 -10.100 3.107 100.000 0 ( 326 CA | 326 C | 327 N | 327 CA ) 174.307 180.000 5.693 0.987 100.000 0 ( 340 CA | 340 C | 341 N | 341 CA ) 174.578 180.000 5.422 0.896 100.000 0 ( 345 CA | 345 C | 346 N | 346 CA ) -168.451 180.000 -11.549 4.063 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 174.776 180.000 5.224 0.831 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 174.479 180.000 5.521 0.929 100.000 0 ( 377 CA | 377 C | 378 N | 378 CA ) -173.733 180.000 -6.267 1.197 100.000 0 ( 380 CA | 380 C | 381 N | 381 CA ) 174.623 180.000 5.377 0.881 100.000 0 ( 391 CA | 391 C | 392 N | 392 CA ) -174.362 180.000 -5.638 0.968 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 19 RMS deviation= 1.164 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.16375 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 19.0000 (real) X-PLOR> X-PLOR> if ($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 7180 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7180 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 361325 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6916.897 grad(E)=3.072 E(BOND)=76.330 E(ANGL)=338.104 | | E(DIHE)=829.122 E(IMPR)=89.856 E(VDW )=-825.657 E(ELEC)=-7495.162 | | E(HARM)=0.000 E(CDIH)=2.868 E(NCS )=0.000 E(NOE )=67.642 | | 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 | ------------------------------------------------------------------------------- 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 7180 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_1.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= 7180 current= 0 HEAP: maximum use= 3100631 current use= 822672 X-PLOR: total CPU time= 1489.2000 s X-PLOR: entry time at 16:31:42 21-Dec-05 X-PLOR: exit time at 16:56:31 21-Dec-05