XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 21-Dec-05 16:23:16 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_7.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.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_7.p" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5429.66 COOR>REMARK E-NOE_restraints: 147.548 COOR>REMARK E-CDIH_restraints: 5.64697 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.694993E-02 COOR>REMARK RMS-CDIH_restraints: 0.592534 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 58 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:21-Dec-05 16:21:08 created by user: COOR>ATOM 1 HA1 GLY 1 5.848 4.864 -1.833 1.00 37.07 COOR>ATOM 2 HA2 GLY 1 4.243 4.264 -1.439 1.00 37.07 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 49.004000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 3.560000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 21.604000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.995000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.908000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -41.936000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2944(MAXA= 36000) NBOND= 2973(MAXB= 36000) NTHETA= 5386(MAXT= 36000) NGRP= 191(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3592(MAXA= 36000) NBOND= 3405(MAXB= 36000) NTHETA= 5602(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3019(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 5411(MAXT= 36000) NGRP= 216(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3667(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 5627(MAXT= 36000) NGRP= 432(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3175(MAXA= 36000) NBOND= 3127(MAXB= 36000) NTHETA= 5463(MAXT= 36000) NGRP= 268(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3823(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 5679(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3193(MAXA= 36000) NBOND= 3139(MAXB= 36000) NTHETA= 5469(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3841(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 5685(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3220(MAXA= 36000) NBOND= 3157(MAXB= 36000) NTHETA= 5478(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3868(MAXA= 36000) NBOND= 3589(MAXB= 36000) NTHETA= 5694(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3400(MAXA= 36000) NBOND= 3277(MAXB= 36000) NTHETA= 5538(MAXT= 36000) NGRP= 343(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4048(MAXA= 36000) NBOND= 3709(MAXB= 36000) NTHETA= 5754(MAXT= 36000) NGRP= 559(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3607(MAXA= 36000) NBOND= 3415(MAXB= 36000) NTHETA= 5607(MAXT= 36000) NGRP= 412(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4255(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 5823(MAXT= 36000) NGRP= 628(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3631(MAXA= 36000) NBOND= 3431(MAXB= 36000) NTHETA= 5615(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4279(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 5831(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3631(MAXA= 36000) NBOND= 3431(MAXB= 36000) NTHETA= 5615(MAXT= 36000) NGRP= 420(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4279(MAXA= 36000) NBOND= 3863(MAXB= 36000) NTHETA= 5831(MAXT= 36000) NGRP= 636(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4282(MAXA= 36000) NBOND= 3865(MAXB= 36000) NTHETA= 5832(MAXT= 36000) NGRP= 637(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3637(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 5617(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3637(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 5617(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3637(MAXA= 36000) NBOND= 3435(MAXB= 36000) NTHETA= 5617(MAXT= 36000) NGRP= 422(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3700(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 5638(MAXT= 36000) NGRP= 443(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4348(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 5854(MAXT= 36000) NGRP= 659(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3823(MAXA= 36000) NBOND= 3559(MAXB= 36000) NTHETA= 5679(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4471(MAXA= 36000) NBOND= 3991(MAXB= 36000) NTHETA= 5895(MAXT= 36000) NGRP= 700(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3826(MAXA= 36000) NBOND= 3561(MAXB= 36000) NTHETA= 5680(MAXT= 36000) NGRP= 485(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4474(MAXA= 36000) NBOND= 3993(MAXB= 36000) NTHETA= 5896(MAXT= 36000) NGRP= 701(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3922(MAXA= 36000) NBOND= 3625(MAXB= 36000) NTHETA= 5712(MAXT= 36000) NGRP= 517(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4570(MAXA= 36000) NBOND= 4057(MAXB= 36000) NTHETA= 5928(MAXT= 36000) NGRP= 733(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4147(MAXA= 36000) NBOND= 3775(MAXB= 36000) NTHETA= 5787(MAXT= 36000) NGRP= 592(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4795(MAXA= 36000) NBOND= 4207(MAXB= 36000) NTHETA= 6003(MAXT= 36000) NGRP= 808(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4276(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 5830(MAXT= 36000) NGRP= 635(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4924(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 6046(MAXT= 36000) NGRP= 851(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4369(MAXA= 36000) NBOND= 3923(MAXB= 36000) NTHETA= 5861(MAXT= 36000) NGRP= 666(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5017(MAXA= 36000) NBOND= 4355(MAXB= 36000) NTHETA= 6077(MAXT= 36000) NGRP= 882(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4582(MAXA= 36000) NBOND= 4065(MAXB= 36000) NTHETA= 5932(MAXT= 36000) NGRP= 737(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5230(MAXA= 36000) NBOND= 4497(MAXB= 36000) NTHETA= 6148(MAXT= 36000) NGRP= 953(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5293(MAXA= 36000) NBOND= 4539(MAXB= 36000) NTHETA= 6169(MAXT= 36000) NGRP= 974(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4729(MAXA= 36000) NBOND= 4163(MAXB= 36000) NTHETA= 5981(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5377(MAXA= 36000) NBOND= 4595(MAXB= 36000) NTHETA= 6197(MAXT= 36000) NGRP= 1002(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4885(MAXA= 36000) NBOND= 4267(MAXB= 36000) NTHETA= 6033(MAXT= 36000) NGRP= 838(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5533(MAXA= 36000) NBOND= 4699(MAXB= 36000) NTHETA= 6249(MAXT= 36000) NGRP= 1054(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4927(MAXA= 36000) NBOND= 4295(MAXB= 36000) NTHETA= 6047(MAXT= 36000) NGRP= 852(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5575(MAXA= 36000) NBOND= 4727(MAXB= 36000) NTHETA= 6263(MAXT= 36000) NGRP= 1068(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5044(MAXA= 36000) NBOND= 4373(MAXB= 36000) NTHETA= 6086(MAXT= 36000) NGRP= 891(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5692(MAXA= 36000) NBOND= 4805(MAXB= 36000) NTHETA= 6302(MAXT= 36000) NGRP= 1107(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 5185(MAXA= 36000) NBOND= 4467(MAXB= 36000) NTHETA= 6133(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5833(MAXA= 36000) NBOND= 4899(MAXB= 36000) NTHETA= 6349(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5185(MAXA= 36000) NBOND= 4467(MAXB= 36000) NTHETA= 6133(MAXT= 36000) NGRP= 938(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5833(MAXA= 36000) NBOND= 4899(MAXB= 36000) NTHETA= 6349(MAXT= 36000) NGRP= 1154(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5341(MAXA= 36000) NBOND= 4571(MAXB= 36000) NTHETA= 6185(MAXT= 36000) NGRP= 990(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5989(MAXA= 36000) NBOND= 5003(MAXB= 36000) NTHETA= 6401(MAXT= 36000) NGRP= 1206(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5575(MAXA= 36000) NBOND= 4727(MAXB= 36000) NTHETA= 6263(MAXT= 36000) NGRP= 1068(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6223(MAXA= 36000) NBOND= 5159(MAXB= 36000) NTHETA= 6479(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5596(MAXA= 36000) NBOND= 4741(MAXB= 36000) NTHETA= 6270(MAXT= 36000) NGRP= 1075(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6244(MAXA= 36000) NBOND= 5173(MAXB= 36000) NTHETA= 6486(MAXT= 36000) NGRP= 1291(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5653(MAXA= 36000) NBOND= 4779(MAXB= 36000) NTHETA= 6289(MAXT= 36000) NGRP= 1094(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6301(MAXA= 36000) NBOND= 5211(MAXB= 36000) NTHETA= 6505(MAXT= 36000) NGRP= 1310(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5896(MAXA= 36000) NBOND= 4941(MAXB= 36000) NTHETA= 6370(MAXT= 36000) NGRP= 1175(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6544(MAXA= 36000) NBOND= 5373(MAXB= 36000) NTHETA= 6586(MAXT= 36000) NGRP= 1391(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5980(MAXA= 36000) NBOND= 4997(MAXB= 36000) NTHETA= 6398(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6628(MAXA= 36000) NBOND= 5429(MAXB= 36000) NTHETA= 6614(MAXT= 36000) NGRP= 1419(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6751(MAXA= 36000) NBOND= 5511(MAXB= 36000) NTHETA= 6655(MAXT= 36000) NGRP= 1460(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6223(MAXA= 36000) NBOND= 5159(MAXB= 36000) NTHETA= 6479(MAXT= 36000) NGRP= 1284(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6871(MAXA= 36000) NBOND= 5591(MAXB= 36000) NTHETA= 6695(MAXT= 36000) NGRP= 1500(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6457(MAXA= 36000) NBOND= 5315(MAXB= 36000) NTHETA= 6557(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7105(MAXA= 36000) NBOND= 5747(MAXB= 36000) NTHETA= 6773(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6556(MAXA= 36000) NBOND= 5381(MAXB= 36000) NTHETA= 6590(MAXT= 36000) NGRP= 1395(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7204(MAXA= 36000) NBOND= 5813(MAXB= 36000) NTHETA= 6806(MAXT= 36000) NGRP= 1611(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6709(MAXA= 36000) NBOND= 5483(MAXB= 36000) NTHETA= 6641(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7357(MAXA= 36000) NBOND= 5915(MAXB= 36000) NTHETA= 6857(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6709(MAXA= 36000) NBOND= 5483(MAXB= 36000) NTHETA= 6641(MAXT= 36000) NGRP= 1446(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7357(MAXA= 36000) NBOND= 5915(MAXB= 36000) NTHETA= 6857(MAXT= 36000) NGRP= 1662(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6766(MAXA= 36000) NBOND= 5521(MAXB= 36000) NTHETA= 6660(MAXT= 36000) NGRP= 1465(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7414(MAXA= 36000) NBOND= 5953(MAXB= 36000) NTHETA= 6876(MAXT= 36000) NGRP= 1681(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6925(MAXA= 36000) NBOND= 5627(MAXB= 36000) NTHETA= 6713(MAXT= 36000) NGRP= 1518(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7573(MAXA= 36000) NBOND= 6059(MAXB= 36000) NTHETA= 6929(MAXT= 36000) NGRP= 1734(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6931(MAXA= 36000) NBOND= 5631(MAXB= 36000) NTHETA= 6715(MAXT= 36000) NGRP= 1520(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7579(MAXA= 36000) NBOND= 6063(MAXB= 36000) NTHETA= 6931(MAXT= 36000) NGRP= 1736(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6931(MAXA= 36000) NBOND= 5631(MAXB= 36000) NTHETA= 6715(MAXT= 36000) NGRP= 1520(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7579(MAXA= 36000) NBOND= 6063(MAXB= 36000) NTHETA= 6931(MAXT= 36000) NGRP= 1736(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6931(MAXA= 36000) NBOND= 5631(MAXB= 36000) NTHETA= 6715(MAXT= 36000) NGRP= 1520(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7579(MAXA= 36000) NBOND= 6063(MAXB= 36000) NTHETA= 6931(MAXT= 36000) NGRP= 1736(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6934(MAXA= 36000) NBOND= 5633(MAXB= 36000) NTHETA= 6716(MAXT= 36000) NGRP= 1521(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7582(MAXA= 36000) NBOND= 6065(MAXB= 36000) NTHETA= 6932(MAXT= 36000) NGRP= 1737(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6934(MAXA= 36000) NBOND= 5633(MAXB= 36000) NTHETA= 6716(MAXT= 36000) NGRP= 1521(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7582(MAXA= 36000) NBOND= 6065(MAXB= 36000) NTHETA= 6932(MAXT= 36000) NGRP= 1737(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6934(MAXA= 36000) NBOND= 5633(MAXB= 36000) NTHETA= 6716(MAXT= 36000) NGRP= 1521(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7582(MAXA= 36000) NBOND= 6065(MAXB= 36000) NTHETA= 6932(MAXT= 36000) NGRP= 1737(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6940(MAXA= 36000) NBOND= 5637(MAXB= 36000) NTHETA= 6718(MAXT= 36000) NGRP= 1523(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7588(MAXA= 36000) NBOND= 6069(MAXB= 36000) NTHETA= 6934(MAXT= 36000) NGRP= 1739(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7066(MAXA= 36000) NBOND= 5721(MAXB= 36000) NTHETA= 6760(MAXT= 36000) NGRP= 1565(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7714(MAXA= 36000) NBOND= 6153(MAXB= 36000) NTHETA= 6976(MAXT= 36000) NGRP= 1781(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7072(MAXA= 36000) NBOND= 5725(MAXB= 36000) NTHETA= 6762(MAXT= 36000) NGRP= 1567(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7720(MAXA= 36000) NBOND= 6157(MAXB= 36000) NTHETA= 6978(MAXT= 36000) NGRP= 1783(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7072(MAXA= 36000) NBOND= 5725(MAXB= 36000) NTHETA= 6762(MAXT= 36000) NGRP= 1567(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7720(MAXA= 36000) NBOND= 6157(MAXB= 36000) NTHETA= 6978(MAXT= 36000) NGRP= 1783(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7093(MAXA= 36000) NBOND= 5739(MAXB= 36000) NTHETA= 6769(MAXT= 36000) NGRP= 1574(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7741(MAXA= 36000) NBOND= 6171(MAXB= 36000) NTHETA= 6985(MAXT= 36000) NGRP= 1790(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7198(MAXA= 36000) NBOND= 5809(MAXB= 36000) NTHETA= 6804(MAXT= 36000) NGRP= 1609(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7846(MAXA= 36000) NBOND= 6241(MAXB= 36000) NTHETA= 7020(MAXT= 36000) NGRP= 1825(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7201(MAXA= 36000) NBOND= 5811(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7849(MAXA= 36000) NBOND= 6243(MAXB= 36000) NTHETA= 7021(MAXT= 36000) NGRP= 1826(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7201(MAXA= 36000) NBOND= 5811(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7849(MAXA= 36000) NBOND= 6243(MAXB= 36000) NTHETA= 7021(MAXT= 36000) NGRP= 1826(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7201(MAXA= 36000) NBOND= 5811(MAXB= 36000) NTHETA= 6805(MAXT= 36000) NGRP= 1610(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7849(MAXA= 36000) NBOND= 6243(MAXB= 36000) NTHETA= 7021(MAXT= 36000) NGRP= 1826(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7219(MAXA= 36000) NBOND= 5823(MAXB= 36000) NTHETA= 6811(MAXT= 36000) NGRP= 1616(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7867(MAXA= 36000) NBOND= 6255(MAXB= 36000) NTHETA= 7027(MAXT= 36000) NGRP= 1832(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7219(MAXA= 36000) NBOND= 5823(MAXB= 36000) NTHETA= 6811(MAXT= 36000) NGRP= 1616(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= 7219(MAXA= 36000) NBOND= 5823(MAXB= 36000) NTHETA= 6811(MAXT= 36000) NGRP= 1616(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 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 3 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 6 atoms have been selected out of 7219 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 7219 SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7219 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 7219 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7219 %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 7219 %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 7219 %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 7219 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 7219 %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 7219 %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 7219 %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 7219 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7219 %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 7219 %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 7219 %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 7219 %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 7219 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7219 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7219 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7219 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4278 atoms have been selected out of 7219 SELRPN: 4278 atoms have been selected out of 7219 SELRPN: 4278 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7219 SELRPN: 2941 atoms have been selected out of 7219 SELRPN: 2941 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 12834 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20743 exclusions, 7575 interactions(1-4) and 13168 GB exclusions NBONDS: found 772149 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15263.248 grad(E)=10.060 E(BOND)=2.990 E(ANGL)=6.679 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=876.830 E(ELEC)=-17498.122 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15353.882 grad(E)=8.718 E(BOND)=6.722 E(ANGL)=12.223 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=868.648 E(ELEC)=-17589.850 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15531.504 grad(E)=7.665 E(BOND)=112.534 E(ANGL)=164.885 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=834.579 E(ELEC)=-17991.877 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15721.957 grad(E)=6.174 E(BOND)=256.608 E(ANGL)=75.414 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=809.738 E(ELEC)=-18212.092 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15806.310 grad(E)=6.555 E(BOND)=529.531 E(ANGL)=18.325 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=782.070 E(ELEC)=-18484.611 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-16058.331 grad(E)=6.025 E(BOND)=577.372 E(ANGL)=20.633 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=787.264 E(ELEC)=-18791.975 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-16221.736 grad(E)=8.091 E(BOND)=913.556 E(ANGL)=40.308 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=812.243 E(ELEC)=-19336.217 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-16474.142 grad(E)=14.125 E(BOND)=1468.541 E(ANGL)=244.673 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=858.704 E(ELEC)=-20394.434 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-16543.536 grad(E)=10.745 E(BOND)=1241.832 E(ANGL)=113.005 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=833.744 E(ELEC)=-20080.492 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-16974.013 grad(E)=7.331 E(BOND)=948.167 E(ANGL)=27.612 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=853.801 E(ELEC)=-20151.967 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17116.438 grad(E)=8.254 E(BOND)=809.040 E(ANGL)=38.400 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=893.389 E(ELEC)=-20205.642 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17315.235 grad(E)=8.300 E(BOND)=498.711 E(ANGL)=153.584 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=930.435 E(ELEC)=-20246.339 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17334.636 grad(E)=6.671 E(BOND)=555.436 E(ANGL)=78.343 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=920.581 E(ELEC)=-20237.370 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-17458.353 grad(E)=5.310 E(BOND)=288.651 E(ANGL)=53.573 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=948.561 E(ELEC)=-20097.513 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17461.824 grad(E)=5.497 E(BOND)=248.782 E(ANGL)=56.463 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=954.487 E(ELEC)=-20069.930 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-17522.631 grad(E)=5.689 E(BOND)=200.583 E(ANGL)=33.591 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=938.672 E(ELEC)=-20043.853 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-17531.958 grad(E)=6.674 E(BOND)=179.825 E(ANGL)=38.340 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=930.451 E(ELEC)=-20028.950 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-17660.755 grad(E)=6.250 E(BOND)=219.953 E(ANGL)=34.806 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=901.596 E(ELEC)=-20165.485 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0015 ----------------------- | Etotal =-17867.360 grad(E)=8.872 E(BOND)=643.161 E(ANGL)=133.026 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=826.853 E(ELEC)=-20818.774 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0004 ----------------------- | Etotal =-17895.377 grad(E)=7.174 E(BOND)=499.541 E(ANGL)=79.268 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=836.171 E(ELEC)=-20658.732 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772550 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-17889.983 grad(E)=11.457 E(BOND)=908.421 E(ANGL)=186.600 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=832.835 E(ELEC)=-21166.214 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-18046.558 grad(E)=6.770 E(BOND)=624.358 E(ANGL)=55.770 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=823.907 E(ELEC)=-20898.969 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-18152.255 grad(E)=5.918 E(BOND)=592.542 E(ANGL)=24.334 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=827.041 E(ELEC)=-20944.547 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-18154.474 grad(E)=5.663 E(BOND)=588.900 E(ANGL)=21.277 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=826.008 E(ELEC)=-20939.035 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-18215.791 grad(E)=5.321 E(BOND)=508.125 E(ANGL)=28.557 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=826.217 E(ELEC)=-20927.064 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-18226.324 grad(E)=5.797 E(BOND)=471.931 E(ANGL)=45.826 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=827.004 E(ELEC)=-20919.459 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-18256.201 grad(E)=6.218 E(BOND)=322.868 E(ANGL)=36.683 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=796.687 E(ELEC)=-20760.812 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0003 ----------------------- | Etotal =-18271.494 grad(E)=5.355 E(BOND)=363.875 E(ANGL)=28.658 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=807.127 E(ELEC)=-20819.529 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-18308.369 grad(E)=5.275 E(BOND)=336.306 E(ANGL)=54.673 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=798.168 E(ELEC)=-20845.892 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18309.767 grad(E)=5.520 E(BOND)=332.146 E(ANGL)=65.633 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=796.174 E(ELEC)=-20852.095 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-18368.453 grad(E)=5.168 E(BOND)=299.671 E(ANGL)=59.855 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=792.159 E(ELEC)=-20868.513 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-18391.228 grad(E)=5.717 E(BOND)=280.213 E(ANGL)=77.199 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=789.539 E(ELEC)=-20886.553 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-18483.462 grad(E)=5.467 E(BOND)=312.688 E(ANGL)=43.812 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=811.426 E(ELEC)=-20999.763 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-18485.406 grad(E)=5.659 E(BOND)=327.223 E(ANGL)=41.645 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=815.859 E(ELEC)=-21018.508 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0008 ----------------------- | Etotal =-18609.863 grad(E)=5.739 E(BOND)=416.865 E(ANGL)=63.939 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=847.390 E(ELEC)=-21286.432 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-18618.996 grad(E)=6.503 E(BOND)=470.842 E(ANGL)=85.088 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=861.281 E(ELEC)=-21384.582 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-18616.621 grad(E)=8.114 E(BOND)=715.226 E(ANGL)=74.046 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=928.956 E(ELEC)=-21683.223 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-18684.047 grad(E)=5.711 E(BOND)=567.572 E(ANGL)=41.451 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=892.567 E(ELEC)=-21534.012 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-18728.764 grad(E)=5.289 E(BOND)=500.303 E(ANGL)=21.438 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=893.567 E(ELEC)=-21492.446 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-18730.495 grad(E)=5.533 E(BOND)=487.261 E(ANGL)=22.476 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=893.898 E(ELEC)=-21482.505 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | 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 | ------------------------------------------------------------------------------- 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 7219 X-PLOR> vector do (refx=x) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refy=y) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refz=z) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2903 atoms have been selected out of 7219 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7219 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7219 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7219 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7219 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7219 SELRPN: 0 atoms have been selected out of 7219 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21657 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20743 exclusions, 7575 interactions(1-4) and 13168 GB exclusions NBONDS: found 772747 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 =-18730.495 grad(E)=5.533 E(BOND)=487.261 E(ANGL)=22.476 | | E(DIHE)=1195.162 E(IMPR)=0.018 E(VDW )=893.898 E(ELEC)=-21482.505 | | E(HARM)=0.000 E(CDIH)=5.647 E(NCS )=0.000 E(NOE )=147.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18740.280 grad(E)=5.299 E(BOND)=486.528 E(ANGL)=22.207 | | E(DIHE)=1194.831 E(IMPR)=0.019 E(VDW )=891.250 E(ELEC)=-21487.244 | | E(HARM)=0.001 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=146.775 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18809.006 grad(E)=3.745 E(BOND)=490.531 E(ANGL)=27.375 | | E(DIHE)=1191.854 E(IMPR)=0.071 E(VDW )=867.820 E(ELEC)=-21529.890 | | E(HARM)=0.101 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=139.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18846.993 grad(E)=4.683 E(BOND)=531.387 E(ANGL)=59.869 | | E(DIHE)=1187.481 E(IMPR)=0.317 E(VDW )=834.528 E(ELEC)=-21592.867 | | E(HARM)=0.545 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=130.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-18988.687 grad(E)=3.625 E(BOND)=447.874 E(ANGL)=73.552 | | E(DIHE)=1179.847 E(IMPR)=1.894 E(VDW )=778.591 E(ELEC)=-21583.653 | | E(HARM)=1.790 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=109.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-19127.735 grad(E)=5.506 E(BOND)=358.418 E(ANGL)=147.526 | | E(DIHE)=1163.589 E(IMPR)=11.046 E(VDW )=666.089 E(ELEC)=-21561.294 | | E(HARM)=9.182 E(CDIH)=8.099 E(NCS )=0.000 E(NOE )=69.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-19134.573 grad(E)=10.556 E(BOND)=380.498 E(ANGL)=274.288 | | E(DIHE)=1147.026 E(IMPR)=43.102 E(VDW )=546.983 E(ELEC)=-21612.503 | | E(HARM)=34.119 E(CDIH)=18.038 E(NCS )=0.000 E(NOE )=33.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0004 ----------------------- | Etotal =-19268.970 grad(E)=4.552 E(BOND)=270.066 E(ANGL)=191.719 | | E(DIHE)=1154.247 E(IMPR)=24.669 E(VDW )=599.835 E(ELEC)=-21587.868 | | E(HARM)=19.446 E(CDIH)=10.237 E(NCS )=0.000 E(NOE )=48.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-19392.881 grad(E)=3.426 E(BOND)=292.114 E(ANGL)=232.745 | | E(DIHE)=1146.747 E(IMPR)=36.879 E(VDW )=566.883 E(ELEC)=-21744.887 | | E(HARM)=29.919 E(CDIH)=8.578 E(NCS )=0.000 E(NOE )=38.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-19406.253 grad(E)=4.457 E(BOND)=332.050 E(ANGL)=258.272 | | E(DIHE)=1143.664 E(IMPR)=43.308 E(VDW )=553.672 E(ELEC)=-21816.531 | | E(HARM)=35.714 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=34.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-19505.425 grad(E)=4.437 E(BOND)=485.096 E(ANGL)=299.325 | | E(DIHE)=1133.519 E(IMPR)=61.365 E(VDW )=516.291 E(ELEC)=-22088.028 | | E(HARM)=56.005 E(CDIH)=5.776 E(NCS )=0.000 E(NOE )=25.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-19511.866 grad(E)=3.488 E(BOND)=435.817 E(ANGL)=287.107 | | E(DIHE)=1135.385 E(IMPR)=57.491 E(VDW )=522.938 E(ELEC)=-22034.388 | | E(HARM)=51.492 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=26.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 772875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19583.141 grad(E)=3.058 E(BOND)=499.227 E(ANGL)=270.757 | | E(DIHE)=1131.792 E(IMPR)=61.825 E(VDW )=506.422 E(ELEC)=-22141.765 | | E(HARM)=61.753 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=24.828 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-19583.871 grad(E)=3.374 E(BOND)=511.861 E(ANGL)=269.991 | | E(DIHE)=1131.433 E(IMPR)=62.364 E(VDW )=504.713 E(ELEC)=-22153.784 | | E(HARM)=63.022 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=24.670 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-19665.873 grad(E)=3.066 E(BOND)=547.005 E(ANGL)=267.152 | | E(DIHE)=1128.824 E(IMPR)=63.382 E(VDW )=495.619 E(ELEC)=-22269.695 | | E(HARM)=75.831 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=24.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-19669.879 grad(E)=3.807 E(BOND)=569.268 E(ANGL)=270.541 | | E(DIHE)=1128.286 E(IMPR)=63.907 E(VDW )=493.554 E(ELEC)=-22301.675 | | E(HARM)=79.841 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=25.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-19763.053 grad(E)=3.392 E(BOND)=502.428 E(ANGL)=273.833 | | E(DIHE)=1127.112 E(IMPR)=66.034 E(VDW )=485.219 E(ELEC)=-22348.482 | | E(HARM)=101.374 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=26.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-19763.602 grad(E)=3.661 E(BOND)=501.529 E(ANGL)=275.798 | | E(DIHE)=1127.088 E(IMPR)=66.330 E(VDW )=484.718 E(ELEC)=-22352.361 | | E(HARM)=103.392 E(CDIH)=2.882 E(NCS )=0.000 E(NOE )=27.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-19841.295 grad(E)=3.437 E(BOND)=383.905 E(ANGL)=284.741 | | E(DIHE)=1126.206 E(IMPR)=70.720 E(VDW )=479.090 E(ELEC)=-22349.715 | | E(HARM)=131.426 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=29.438 | | 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= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-19842.004 grad(E)=3.131 E(BOND)=388.695 E(ANGL)=282.615 | | E(DIHE)=1126.248 E(IMPR)=70.231 E(VDW )=479.379 E(ELEC)=-22349.931 | | E(HARM)=128.763 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=29.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-19897.955 grad(E)=3.271 E(BOND)=344.226 E(ANGL)=305.346 | | E(DIHE)=1122.871 E(IMPR)=73.770 E(VDW )=477.074 E(ELEC)=-22403.902 | | E(HARM)=150.634 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=29.661 | | 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= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-19897.960 grad(E)=3.243 E(BOND)=344.252 E(ANGL)=305.050 | | E(DIHE)=1122.900 E(IMPR)=73.734 E(VDW )=477.084 E(ELEC)=-22403.422 | | E(HARM)=150.427 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=29.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-19970.107 grad(E)=2.773 E(BOND)=324.597 E(ANGL)=305.885 | | E(DIHE)=1118.718 E(IMPR)=78.333 E(VDW )=472.536 E(ELEC)=-22476.893 | | E(HARM)=175.467 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=28.796 | | 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= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-19976.605 grad(E)=3.607 E(BOND)=331.794 E(ANGL)=310.812 | | E(DIHE)=1117.235 E(IMPR)=80.468 E(VDW )=471.549 E(ELEC)=-22506.781 | | E(HARM)=186.600 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=28.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20053.717 grad(E)=3.490 E(BOND)=366.049 E(ANGL)=317.988 | | E(DIHE)=1113.175 E(IMPR)=87.786 E(VDW )=471.818 E(ELEC)=-22673.147 | | E(HARM)=228.561 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=27.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20053.791 grad(E)=3.392 E(BOND)=363.572 E(ANGL)=317.281 | | E(DIHE)=1113.265 E(IMPR)=87.541 E(VDW )=471.726 E(ELEC)=-22668.190 | | E(HARM)=227.212 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=27.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-20114.546 grad(E)=3.330 E(BOND)=441.192 E(ANGL)=338.224 | | E(DIHE)=1109.473 E(IMPR)=92.009 E(VDW )=472.845 E(ELEC)=-22863.530 | | E(HARM)=264.722 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=25.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-20115.102 grad(E)=3.042 E(BOND)=430.148 E(ANGL)=335.425 | | E(DIHE)=1109.760 E(IMPR)=91.577 E(VDW )=472.580 E(ELEC)=-22846.485 | | E(HARM)=261.259 E(CDIH)=5.144 E(NCS )=0.000 E(NOE )=25.491 | | 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= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20166.966 grad(E)=2.665 E(BOND)=466.412 E(ANGL)=337.973 | | E(DIHE)=1107.242 E(IMPR)=94.124 E(VDW )=473.793 E(ELEC)=-22963.557 | | E(HARM)=288.915 E(CDIH)=3.504 E(NCS )=0.000 E(NOE )=24.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20167.171 grad(E)=2.824 E(BOND)=471.257 E(ANGL)=338.707 | | E(DIHE)=1107.084 E(IMPR)=94.318 E(VDW )=473.948 E(ELEC)=-22971.404 | | E(HARM)=290.865 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=24.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 773309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-20214.575 grad(E)=2.837 E(BOND)=478.226 E(ANGL)=341.849 | | E(DIHE)=1105.021 E(IMPR)=95.324 E(VDW )=481.003 E(ELEC)=-23058.172 | | E(HARM)=316.181 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=24.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20214.801 grad(E)=3.027 E(BOND)=481.107 E(ANGL)=342.635 | | E(DIHE)=1104.880 E(IMPR)=95.426 E(VDW )=481.586 E(ELEC)=-23064.575 | | E(HARM)=318.145 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=24.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20275.290 grad(E)=2.451 E(BOND)=461.568 E(ANGL)=349.921 | | E(DIHE)=1101.405 E(IMPR)=95.945 E(VDW )=486.024 E(ELEC)=-23142.707 | | E(HARM)=347.034 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=23.425 | | 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= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-20280.093 grad(E)=3.153 E(BOND)=465.987 E(ANGL)=356.776 | | E(DIHE)=1100.271 E(IMPR)=96.377 E(VDW )=488.197 E(ELEC)=-23172.010 | | E(HARM)=358.631 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=23.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20336.575 grad(E)=3.235 E(BOND)=410.410 E(ANGL)=365.709 | | E(DIHE)=1096.324 E(IMPR)=98.048 E(VDW )=490.747 E(ELEC)=-23227.257 | | E(HARM)=403.487 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=23.651 | | 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= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20337.796 grad(E)=2.816 E(BOND)=411.566 E(ANGL)=363.033 | | E(DIHE)=1096.757 E(IMPR)=97.737 E(VDW )=490.208 E(ELEC)=-23220.208 | | E(HARM)=397.441 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=23.556 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-20379.708 grad(E)=2.867 E(BOND)=388.287 E(ANGL)=371.620 | | E(DIHE)=1095.443 E(IMPR)=98.213 E(VDW )=497.611 E(ELEC)=-23284.742 | | E(HARM)=428.009 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=24.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-20379.937 grad(E)=2.676 E(BOND)=387.464 E(ANGL)=370.578 | | E(DIHE)=1095.521 E(IMPR)=98.157 E(VDW )=497.048 E(ELEC)=-23280.295 | | E(HARM)=425.814 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=24.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20428.248 grad(E)=2.297 E(BOND)=392.282 E(ANGL)=367.412 | | E(DIHE)=1094.059 E(IMPR)=97.638 E(VDW )=501.799 E(ELEC)=-23358.202 | | E(HARM)=451.314 E(CDIH)=1.181 E(NCS )=0.000 E(NOE )=24.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20432.007 grad(E)=2.946 E(BOND)=404.121 E(ANGL)=368.774 | | E(DIHE)=1093.553 E(IMPR)=97.583 E(VDW )=503.905 E(ELEC)=-23387.078 | | E(HARM)=461.286 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=24.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 21657 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20893.293 grad(E)=2.959 E(BOND)=404.121 E(ANGL)=368.774 | | E(DIHE)=1093.553 E(IMPR)=97.583 E(VDW )=503.905 E(ELEC)=-23387.078 | | E(HARM)=0.000 E(CDIH)=1.424 E(NCS )=0.000 E(NOE )=24.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-20902.403 grad(E)=2.457 E(BOND)=397.825 E(ANGL)=363.772 | | E(DIHE)=1093.489 E(IMPR)=97.487 E(VDW )=504.144 E(ELEC)=-23384.753 | | E(HARM)=0.004 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=24.391 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-20921.344 grad(E)=1.966 E(BOND)=387.298 E(ANGL)=344.537 | | E(DIHE)=1093.217 E(IMPR)=97.069 E(VDW )=505.323 E(ELEC)=-23374.031 | | E(HARM)=0.115 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=24.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20939.993 grad(E)=1.384 E(BOND)=400.501 E(ANGL)=335.623 | | E(DIHE)=1092.895 E(IMPR)=96.545 E(VDW )=507.251 E(ELEC)=-23397.992 | | E(HARM)=0.238 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=24.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-20946.378 grad(E)=1.942 E(BOND)=423.986 E(ANGL)=328.527 | | E(DIHE)=1092.608 E(IMPR)=96.092 E(VDW )=509.307 E(ELEC)=-23422.450 | | E(HARM)=0.482 E(CDIH)=1.005 E(NCS )=0.000 E(NOE )=24.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20973.425 grad(E)=1.917 E(BOND)=469.431 E(ANGL)=320.979 | | E(DIHE)=1092.614 E(IMPR)=95.233 E(VDW )=515.112 E(ELEC)=-23494.668 | | E(HARM)=1.333 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=24.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20973.736 grad(E)=2.130 E(BOND)=476.804 E(ANGL)=320.774 | | E(DIHE)=1092.639 E(IMPR)=95.175 E(VDW )=515.840 E(ELEC)=-23503.322 | | E(HARM)=1.481 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=24.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-21002.402 grad(E)=2.053 E(BOND)=477.948 E(ANGL)=299.747 | | E(DIHE)=1092.582 E(IMPR)=94.863 E(VDW )=520.813 E(ELEC)=-23520.017 | | E(HARM)=3.311 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=24.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-21002.461 grad(E)=2.145 E(BOND)=478.763 E(ANGL)=299.142 | | E(DIHE)=1092.589 E(IMPR)=94.869 E(VDW )=521.066 E(ELEC)=-23520.811 | | E(HARM)=3.424 E(CDIH)=3.887 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21033.875 grad(E)=1.988 E(BOND)=464.989 E(ANGL)=299.813 | | E(DIHE)=1091.707 E(IMPR)=94.509 E(VDW )=526.984 E(ELEC)=-23546.497 | | E(HARM)=6.400 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=25.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21034.173 grad(E)=2.187 E(BOND)=465.606 E(ANGL)=300.560 | | E(DIHE)=1091.624 E(IMPR)=94.512 E(VDW )=527.664 E(ELEC)=-23549.264 | | E(HARM)=6.797 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=25.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21066.463 grad(E)=2.387 E(BOND)=435.648 E(ANGL)=311.793 | | E(DIHE)=1091.015 E(IMPR)=94.674 E(VDW )=536.835 E(ELEC)=-23576.748 | | E(HARM)=11.680 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=26.689 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-21066.473 grad(E)=2.431 E(BOND)=435.513 E(ANGL)=312.117 | | E(DIHE)=1091.006 E(IMPR)=94.682 E(VDW )=537.013 E(ELEC)=-23577.262 | | E(HARM)=11.788 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=26.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-21103.883 grad(E)=2.181 E(BOND)=385.732 E(ANGL)=300.016 | | E(DIHE)=1089.809 E(IMPR)=95.061 E(VDW )=547.630 E(ELEC)=-23570.207 | | E(HARM)=18.594 E(CDIH)=1.670 E(NCS )=0.000 E(NOE )=27.811 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-21104.879 grad(E)=2.556 E(BOND)=380.651 E(ANGL)=298.781 | | E(DIHE)=1089.618 E(IMPR)=95.181 E(VDW )=549.785 E(ELEC)=-23568.927 | | E(HARM)=20.146 E(CDIH)=1.826 E(NCS )=0.000 E(NOE )=28.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-21152.872 grad(E)=2.346 E(BOND)=369.319 E(ANGL)=300.169 | | E(DIHE)=1087.744 E(IMPR)=95.686 E(VDW )=563.295 E(ELEC)=-23630.477 | | E(HARM)=31.235 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=28.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21156.009 grad(E)=2.991 E(BOND)=374.338 E(ANGL)=302.922 | | E(DIHE)=1087.250 E(IMPR)=95.974 E(VDW )=568.041 E(ELEC)=-23650.861 | | E(HARM)=35.566 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=29.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-21213.386 grad(E)=2.723 E(BOND)=409.763 E(ANGL)=315.988 | | E(DIHE)=1085.829 E(IMPR)=97.573 E(VDW )=585.349 E(ELEC)=-23795.868 | | E(HARM)=55.812 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=29.796 | | 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= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-21214.254 grad(E)=3.073 E(BOND)=419.604 E(ANGL)=319.236 | | E(DIHE)=1085.682 E(IMPR)=97.875 E(VDW )=587.981 E(ELEC)=-23816.266 | | E(HARM)=59.081 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=29.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-21269.017 grad(E)=2.801 E(BOND)=467.179 E(ANGL)=305.056 | | E(DIHE)=1083.446 E(IMPR)=100.520 E(VDW )=606.644 E(ELEC)=-23953.323 | | E(HARM)=88.906 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=30.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-21269.210 grad(E)=2.642 E(BOND)=462.337 E(ANGL)=305.138 | | E(DIHE)=1083.561 E(IMPR)=100.336 E(VDW )=605.505 E(ELEC)=-23945.560 | | E(HARM)=87.038 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=30.491 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 773642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21313.111 grad(E)=2.442 E(BOND)=498.813 E(ANGL)=310.010 | | E(DIHE)=1080.412 E(IMPR)=102.062 E(VDW )=619.178 E(ELEC)=-24065.991 | | E(HARM)=110.358 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=30.218 | | 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= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-21313.405 grad(E)=2.646 E(BOND)=504.758 E(ANGL)=310.981 | | E(DIHE)=1080.142 E(IMPR)=102.250 E(VDW )=620.478 E(ELEC)=-24076.758 | | E(HARM)=112.602 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=30.218 | | 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= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-21354.730 grad(E)=2.792 E(BOND)=520.261 E(ANGL)=319.417 | | E(DIHE)=1076.753 E(IMPR)=103.457 E(VDW )=633.946 E(ELEC)=-24181.140 | | E(HARM)=140.426 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=29.260 | | 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-21354.884 grad(E)=2.631 E(BOND)=517.547 E(ANGL)=318.511 | | E(DIHE)=1076.930 E(IMPR)=103.362 E(VDW )=633.110 E(ELEC)=-24175.095 | | E(HARM)=138.711 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=29.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21398.503 grad(E)=2.349 E(BOND)=476.381 E(ANGL)=313.395 | | E(DIHE)=1074.199 E(IMPR)=103.923 E(VDW )=643.083 E(ELEC)=-24206.500 | | E(HARM)=166.094 E(CDIH)=3.151 E(NCS )=0.000 E(NOE )=27.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-21398.669 grad(E)=2.486 E(BOND)=475.431 E(ANGL)=313.600 | | E(DIHE)=1074.055 E(IMPR)=103.991 E(VDW )=643.800 E(ELEC)=-24208.570 | | E(HARM)=167.998 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=27.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-21429.574 grad(E)=2.692 E(BOND)=441.592 E(ANGL)=325.275 | | E(DIHE)=1072.220 E(IMPR)=103.809 E(VDW )=652.914 E(ELEC)=-24249.370 | | E(HARM)=194.073 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=26.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21430.937 grad(E)=2.201 E(BOND)=442.527 E(ANGL)=322.112 | | E(DIHE)=1072.475 E(IMPR)=103.781 E(VDW )=651.251 E(ELEC)=-24242.377 | | E(HARM)=189.420 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=26.583 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21461.441 grad(E)=1.839 E(BOND)=424.914 E(ANGL)=322.693 | | E(DIHE)=1072.184 E(IMPR)=102.669 E(VDW )=653.543 E(ELEC)=-24270.528 | | E(HARM)=205.117 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=25.992 | | 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= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-21462.820 grad(E)=2.237 E(BOND)=425.127 E(ANGL)=323.949 | | E(DIHE)=1072.125 E(IMPR)=102.453 E(VDW )=654.267 E(ELEC)=-24277.924 | | E(HARM)=209.421 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=25.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21494.402 grad(E)=2.283 E(BOND)=421.163 E(ANGL)=309.051 | | E(DIHE)=1071.117 E(IMPR)=100.956 E(VDW )=653.937 E(ELEC)=-24307.355 | | E(HARM)=228.965 E(CDIH)=2.293 E(NCS )=0.000 E(NOE )=25.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21494.402 grad(E)=2.279 E(BOND)=421.131 E(ANGL)=309.067 | | E(DIHE)=1071.118 E(IMPR)=100.958 E(VDW )=653.937 E(ELEC)=-24307.303 | | E(HARM)=228.929 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=25.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21525.459 grad(E)=2.342 E(BOND)=450.115 E(ANGL)=303.730 | | E(DIHE)=1069.255 E(IMPR)=100.490 E(VDW )=655.729 E(ELEC)=-24382.164 | | E(HARM)=248.824 E(CDIH)=2.903 E(NCS )=0.000 E(NOE )=25.658 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21525.480 grad(E)=2.283 E(BOND)=448.805 E(ANGL)=303.727 | | E(DIHE)=1069.297 E(IMPR)=100.490 E(VDW )=655.664 E(ELEC)=-24380.284 | | E(HARM)=248.302 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=25.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21560.238 grad(E)=1.915 E(BOND)=475.104 E(ANGL)=297.599 | | E(DIHE)=1068.461 E(IMPR)=101.976 E(VDW )=661.007 E(ELEC)=-24461.227 | | E(HARM)=268.012 E(CDIH)=1.766 E(NCS )=0.000 E(NOE )=27.065 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-21560.679 grad(E)=2.133 E(BOND)=481.042 E(ANGL)=297.612 | | E(DIHE)=1068.399 E(IMPR)=102.230 E(VDW )=661.798 E(ELEC)=-24471.467 | | E(HARM)=270.631 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=27.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21575.593 grad(E)=2.808 E(BOND)=487.627 E(ANGL)=282.509 | | E(DIHE)=1068.152 E(IMPR)=105.262 E(VDW )=667.891 E(ELEC)=-24508.205 | | E(HARM)=289.531 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=29.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-21580.870 grad(E)=1.738 E(BOND)=477.712 E(ANGL)=285.861 | | E(DIHE)=1068.190 E(IMPR)=104.156 E(VDW )=665.648 E(ELEC)=-24495.708 | | E(HARM)=282.917 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=28.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-21598.739 grad(E)=1.389 E(BOND)=474.799 E(ANGL)=288.082 | | E(DIHE)=1066.874 E(IMPR)=106.097 E(VDW )=663.696 E(ELEC)=-24518.188 | | E(HARM)=290.176 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=28.514 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7219 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7219 atoms have been selected out of 7219 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2903 atoms have been selected out of 7219 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01673 3.63701 -12.98337 velocity [A/ps] : 0.00641 -0.00756 0.01754 ang. mom. [amu A/ps] : 1784.15435 181276.26946 34788.30181 kin. ener. [Kcal/mol] : 0.17510 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01673 3.63701 -12.98337 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)=-19746.190 E(kin)=2142.726 temperature=99.577 | | Etotal =-21888.916 grad(E)=1.516 E(BOND)=474.799 E(ANGL)=288.082 | | E(DIHE)=1066.874 E(IMPR)=106.097 E(VDW )=663.696 E(ELEC)=-24518.188 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=28.514 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17762.527 E(kin)=1924.207 temperature=89.422 | | Etotal =-19686.734 grad(E)=16.417 E(BOND)=1080.533 E(ANGL)=810.444 | | E(DIHE)=1056.429 E(IMPR)=144.836 E(VDW )=609.972 E(ELEC)=-24102.508 | | E(HARM)=670.869 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=36.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18495.204 E(kin)=1832.282 temperature=85.150 | | Etotal =-20327.486 grad(E)=13.822 E(BOND)=897.494 E(ANGL)=663.973 | | E(DIHE)=1062.164 E(IMPR)=128.470 E(VDW )=705.923 E(ELEC)=-24341.197 | | E(HARM)=517.461 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=33.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=623.819 E(kin)=217.699 temperature=10.117 | | Etotal =499.743 grad(E)=2.295 E(BOND)=119.463 E(ANGL)=109.909 | | E(DIHE)=4.165 E(IMPR)=9.769 E(VDW )=54.140 E(ELEC)=139.209 | | E(HARM)=229.205 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=1.714 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17980.101 E(kin)=2160.079 temperature=100.383 | | Etotal =-20140.180 grad(E)=15.870 E(BOND)=877.403 E(ANGL)=760.498 | | E(DIHE)=1052.834 E(IMPR)=172.026 E(VDW )=781.187 E(ELEC)=-24452.659 | | E(HARM)=624.759 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=39.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17831.364 E(kin)=2196.055 temperature=102.055 | | Etotal =-20027.420 grad(E)=15.123 E(BOND)=952.712 E(ANGL)=751.748 | | E(DIHE)=1052.349 E(IMPR)=161.851 E(VDW )=699.418 E(ELEC)=-24365.343 | | E(HARM)=677.917 E(CDIH)=5.228 E(NCS )=0.000 E(NOE )=36.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.660 E(kin)=132.524 temperature=6.159 | | Etotal =153.164 grad(E)=1.272 E(BOND)=90.761 E(ANGL)=71.083 | | E(DIHE)=2.229 E(IMPR)=7.800 E(VDW )=57.195 E(ELEC)=136.682 | | E(HARM)=31.768 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=1.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18163.284 E(kin)=2014.169 temperature=93.603 | | Etotal =-20177.453 grad(E)=14.473 E(BOND)=925.103 E(ANGL)=707.860 | | E(DIHE)=1057.256 E(IMPR)=145.161 E(VDW )=702.671 E(ELEC)=-24353.270 | | E(HARM)=597.689 E(CDIH)=5.086 E(NCS )=0.000 E(NOE )=34.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=554.624 E(kin)=256.048 temperature=11.899 | | Etotal =398.888 grad(E)=1.966 E(BOND)=109.621 E(ANGL)=102.433 | | E(DIHE)=5.936 E(IMPR)=18.887 E(VDW )=55.784 E(ELEC)=138.478 | | E(HARM)=182.232 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=2.279 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 775148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 774674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17933.694 E(kin)=2246.137 temperature=104.383 | | Etotal =-20179.831 grad(E)=14.161 E(BOND)=933.735 E(ANGL)=669.940 | | E(DIHE)=1060.063 E(IMPR)=165.996 E(VDW )=633.310 E(ELEC)=-24330.161 | | E(HARM)=646.569 E(CDIH)=5.939 E(NCS )=0.000 E(NOE )=34.777 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17956.311 E(kin)=2146.352 temperature=99.745 | | Etotal =-20102.664 grad(E)=14.828 E(BOND)=942.326 E(ANGL)=734.989 | | E(DIHE)=1057.016 E(IMPR)=169.136 E(VDW )=724.139 E(ELEC)=-24399.535 | | E(HARM)=628.895 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=34.801 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.578 E(kin)=111.604 temperature=5.186 | | Etotal =107.768 grad(E)=1.103 E(BOND)=86.034 E(ANGL)=50.946 | | E(DIHE)=1.706 E(IMPR)=1.861 E(VDW )=45.058 E(ELEC)=49.887 | | E(HARM)=17.023 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18094.293 E(kin)=2058.230 temperature=95.650 | | Etotal =-20152.523 grad(E)=14.591 E(BOND)=930.844 E(ANGL)=716.903 | | E(DIHE)=1057.176 E(IMPR)=153.152 E(VDW )=709.827 E(ELEC)=-24368.692 | | E(HARM)=608.091 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=34.928 | | E(COUP)=0.000 E(CARB)=0.000 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)=463.440 E(kin)=227.468 temperature=10.571 | | Etotal =333.449 grad(E)=1.735 E(BOND)=102.686 E(ANGL)=89.575 | | E(DIHE)=4.947 E(IMPR)=19.149 E(VDW )=53.420 E(ELEC)=118.699 | | E(HARM)=149.840 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=2.324 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 774697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18040.850 E(kin)=2075.465 temperature=96.451 | | Etotal =-20116.315 grad(E)=14.936 E(BOND)=980.677 E(ANGL)=714.906 | | E(DIHE)=1078.190 E(IMPR)=146.167 E(VDW )=691.523 E(ELEC)=-24379.600 | | E(HARM)=610.974 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=37.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17999.875 E(kin)=2167.449 temperature=100.726 | | Etotal =-20167.324 grad(E)=14.772 E(BOND)=925.104 E(ANGL)=711.802 | | E(DIHE)=1068.819 E(IMPR)=156.843 E(VDW )=662.751 E(ELEC)=-24364.332 | | E(HARM)=630.815 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=35.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.601 E(kin)=82.233 temperature=3.822 | | Etotal =77.573 grad(E)=0.679 E(BOND)=56.820 E(ANGL)=32.161 | | E(DIHE)=4.542 E(IMPR)=4.886 E(VDW )=22.968 E(ELEC)=35.072 | | E(HARM)=8.577 E(CDIH)=0.864 E(NCS )=0.000 E(NOE )=1.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18070.689 E(kin)=2085.535 temperature=96.919 | | Etotal =-20156.223 grad(E)=14.636 E(BOND)=929.409 E(ANGL)=715.628 | | E(DIHE)=1060.087 E(IMPR)=154.075 E(VDW )=698.058 E(ELEC)=-24367.602 | | E(HARM)=613.772 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=35.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=403.616 E(kin)=206.721 temperature=9.607 | | Etotal =291.439 grad(E)=1.543 E(BOND)=93.389 E(ANGL)=79.255 | | E(DIHE)=6.995 E(IMPR)=16.839 E(VDW )=51.843 E(ELEC)=104.298 | | E(HARM)=130.209 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=2.174 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01751 3.63674 -12.98113 velocity [A/ps] : 0.00512 -0.00082 0.00902 ang. mom. [amu A/ps] : 120443.10304 30500.41052 -73293.35986 kin. ener. [Kcal/mol] : 0.04671 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: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2903 atoms have been selected out of 7219 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01751 3.63674 -12.98113 velocity [A/ps] : 0.00471 0.00419 -0.00697 ang. mom. [amu A/ps] : -9982.41309 39489.04168 25449.28818 kin. ener. [Kcal/mol] : 0.03810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01751 3.63674 -12.98113 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)=-16313.017 E(kin)=4414.273 temperature=205.140 | | Etotal =-20727.290 grad(E)=14.646 E(BOND)=980.677 E(ANGL)=714.906 | | E(DIHE)=1078.190 E(IMPR)=146.167 E(VDW )=691.523 E(ELEC)=-24379.600 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=37.178 | | 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 775302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13545.677 E(kin)=4029.796 temperature=187.273 | | Etotal =-17575.474 grad(E)=24.280 E(BOND)=1933.491 E(ANGL)=1345.968 | | E(DIHE)=1067.103 E(IMPR)=183.357 E(VDW )=581.685 E(ELEC)=-23930.247 | | E(HARM)=1181.873 E(CDIH)=10.198 E(NCS )=0.000 E(NOE )=51.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14626.550 E(kin)=3850.168 temperature=178.925 | | Etotal =-18476.718 grad(E)=21.898 E(BOND)=1575.018 E(ANGL)=1177.575 | | E(DIHE)=1072.322 E(IMPR)=161.769 E(VDW )=712.364 E(ELEC)=-24186.237 | | E(HARM)=957.209 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=44.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=895.195 E(kin)=267.836 temperature=12.447 | | Etotal =744.776 grad(E)=1.840 E(BOND)=155.519 E(ANGL)=135.711 | | E(DIHE)=3.748 E(IMPR)=10.350 E(VDW )=84.115 E(ELEC)=196.922 | | E(HARM)=401.226 E(CDIH)=3.133 E(NCS )=0.000 E(NOE )=3.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775904 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13715.999 E(kin)=4348.433 temperature=202.081 | | Etotal =-18064.432 grad(E)=23.987 E(BOND)=1613.966 E(ANGL)=1352.736 | | E(DIHE)=1061.263 E(IMPR)=176.759 E(VDW )=847.100 E(ELEC)=-24275.818 | | E(HARM)=1102.381 E(CDIH)=7.790 E(NCS )=0.000 E(NOE )=49.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13586.531 E(kin)=4341.745 temperature=201.770 | | Etotal =-17928.277 grad(E)=23.370 E(BOND)=1712.336 E(ANGL)=1282.841 | | E(DIHE)=1062.042 E(IMPR)=185.669 E(VDW )=707.057 E(ELEC)=-24066.642 | | E(HARM)=1131.336 E(CDIH)=9.753 E(NCS )=0.000 E(NOE )=47.329 | | 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)=57.315 E(kin)=139.274 temperature=6.472 | | Etotal =152.163 grad(E)=0.922 E(BOND)=96.879 E(ANGL)=79.238 | | E(DIHE)=4.216 E(IMPR)=3.466 E(VDW )=77.121 E(ELEC)=135.708 | | E(HARM)=20.551 E(CDIH)=1.868 E(NCS )=0.000 E(NOE )=4.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14106.541 E(kin)=4095.957 temperature=190.348 | | Etotal =-18202.497 grad(E)=22.634 E(BOND)=1643.677 E(ANGL)=1230.208 | | E(DIHE)=1067.182 E(IMPR)=173.719 E(VDW )=709.711 E(ELEC)=-24126.440 | | E(HARM)=1044.273 E(CDIH)=9.135 E(NCS )=0.000 E(NOE )=46.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=820.207 E(kin)=325.544 temperature=15.129 | | Etotal =603.423 grad(E)=1.631 E(BOND)=146.629 E(ANGL)=122.957 | | E(DIHE)=6.507 E(IMPR)=14.226 E(VDW )=80.738 E(ELEC)=179.369 | | E(HARM)=297.124 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=4.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13664.013 E(kin)=4306.692 temperature=200.141 | | Etotal =-17970.705 grad(E)=23.219 E(BOND)=1697.868 E(ANGL)=1275.943 | | E(DIHE)=1068.530 E(IMPR)=176.229 E(VDW )=687.212 E(ELEC)=-24063.434 | | E(HARM)=1125.967 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=50.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13723.264 E(kin)=4292.496 temperature=199.481 | | Etotal =-18015.760 grad(E)=23.162 E(BOND)=1691.581 E(ANGL)=1274.687 | | E(DIHE)=1062.077 E(IMPR)=176.535 E(VDW )=766.984 E(ELEC)=-24146.124 | | E(HARM)=1102.084 E(CDIH)=9.261 E(NCS )=0.000 E(NOE )=47.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.796 E(kin)=115.453 temperature=5.365 | | Etotal =118.200 grad(E)=0.820 E(BOND)=83.879 E(ANGL)=59.646 | | E(DIHE)=4.292 E(IMPR)=3.315 E(VDW )=63.058 E(ELEC)=80.746 | | E(HARM)=17.261 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13978.782 E(kin)=4161.470 temperature=193.392 | | Etotal =-18140.252 grad(E)=22.810 E(BOND)=1659.645 E(ANGL)=1245.035 | | E(DIHE)=1065.480 E(IMPR)=174.658 E(VDW )=728.802 E(ELEC)=-24133.001 | | E(HARM)=1063.543 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=46.410 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=693.883 E(kin)=289.274 temperature=13.443 | | Etotal =505.126 grad(E)=1.435 E(BOND)=131.105 E(ANGL)=108.187 | | E(DIHE)=6.337 E(IMPR)=11.847 E(VDW )=80.001 E(ELEC)=153.975 | | E(HARM)=244.330 E(CDIH)=2.448 E(NCS )=0.000 E(NOE )=4.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13821.332 E(kin)=4426.917 temperature=205.728 | | Etotal =-18248.249 grad(E)=22.098 E(BOND)=1653.067 E(ANGL)=1162.646 | | E(DIHE)=1079.520 E(IMPR)=163.450 E(VDW )=789.910 E(ELEC)=-24191.577 | | E(HARM)=1040.320 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=46.155 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13742.275 E(kin)=4332.774 temperature=201.353 | | Etotal =-18075.049 grad(E)=23.121 E(BOND)=1688.981 E(ANGL)=1258.780 | | E(DIHE)=1070.775 E(IMPR)=169.553 E(VDW )=717.182 E(ELEC)=-24145.173 | | E(HARM)=1104.395 E(CDIH)=9.676 E(NCS )=0.000 E(NOE )=50.782 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.904 E(kin)=89.259 temperature=4.148 | | Etotal =94.990 grad(E)=0.639 E(BOND)=74.070 E(ANGL)=46.214 | | E(DIHE)=5.082 E(IMPR)=3.406 E(VDW )=41.896 E(ELEC)=56.531 | | E(HARM)=25.037 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13919.655 E(kin)=4204.296 temperature=195.382 | | Etotal =-18123.951 grad(E)=22.888 E(BOND)=1666.979 E(ANGL)=1248.471 | | E(DIHE)=1066.804 E(IMPR)=173.382 E(VDW )=725.897 E(ELEC)=-24136.044 | | E(HARM)=1073.756 E(CDIH)=9.302 E(NCS )=0.000 E(NOE )=47.503 | | 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 200 steps ----------------------- | E(kin)+E(total)=609.945 E(kin)=265.054 temperature=12.318 | | Etotal =440.928 grad(E)=1.290 E(BOND)=120.101 E(ANGL)=96.683 | | E(DIHE)=6.468 E(IMPR)=10.632 E(VDW )=72.555 E(ELEC)=136.411 | | E(HARM)=212.703 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=4.407 | | E(COUP)=0.000 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] : 29.01521 3.63699 -12.98289 velocity [A/ps] : 0.00683 0.03402 0.02102 ang. mom. [amu A/ps] :-432666.28738-108078.73541-220592.02694 kin. ener. [Kcal/mol] : 0.71006 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: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2903 atoms have been selected out of 7219 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01521 3.63699 -12.98289 velocity [A/ps] : 0.01216 0.03082 -0.01425 ang. mom. [amu A/ps] :-366889.17885 -68588.52353 124879.08047 kin. ener. [Kcal/mol] : 0.56096 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01521 3.63699 -12.98289 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)=-12849.619 E(kin)=6438.950 temperature=299.231 | | Etotal =-19288.569 grad(E)=21.661 E(BOND)=1653.067 E(ANGL)=1162.646 | | E(DIHE)=1079.520 E(IMPR)=163.450 E(VDW )=789.910 E(ELEC)=-24191.577 | | E(HARM)=0.000 E(CDIH)=8.261 E(NCS )=0.000 E(NOE )=46.155 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9226.117 E(kin)=6188.762 temperature=287.605 | | Etotal =-15414.879 grad(E)=29.909 E(BOND)=2641.193 E(ANGL)=1902.400 | | E(DIHE)=1072.542 E(IMPR)=206.740 E(VDW )=628.812 E(ELEC)=-23595.687 | | E(HARM)=1655.943 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=62.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10635.401 E(kin)=5863.657 temperature=272.496 | | Etotal =-16499.058 grad(E)=27.847 E(BOND)=2288.263 E(ANGL)=1691.987 | | E(DIHE)=1075.298 E(IMPR)=187.516 E(VDW )=796.685 E(ELEC)=-23931.885 | | E(HARM)=1323.615 E(CDIH)=11.295 E(NCS )=0.000 E(NOE )=58.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1190.284 E(kin)=344.613 temperature=16.015 | | Etotal =991.091 grad(E)=1.839 E(BOND)=197.250 E(ANGL)=169.078 | | E(DIHE)=3.750 E(IMPR)=13.844 E(VDW )=90.991 E(ELEC)=213.599 | | E(HARM)=550.627 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=5.328 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9312.711 E(kin)=6532.837 temperature=303.594 | | Etotal =-15845.548 grad(E)=29.977 E(BOND)=2377.008 E(ANGL)=1938.472 | | E(DIHE)=1076.257 E(IMPR)=190.461 E(VDW )=864.162 E(ELEC)=-23903.705 | | E(HARM)=1538.345 E(CDIH)=9.549 E(NCS )=0.000 E(NOE )=63.904 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9202.359 E(kin)=6479.971 temperature=301.138 | | Etotal =-15682.330 grad(E)=29.491 E(BOND)=2493.544 E(ANGL)=1853.510 | | E(DIHE)=1071.858 E(IMPR)=204.575 E(VDW )=722.153 E(ELEC)=-23681.819 | | E(HARM)=1582.028 E(CDIH)=12.552 E(NCS )=0.000 E(NOE )=59.269 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.806 E(kin)=146.163 temperature=6.793 | | Etotal =156.321 grad(E)=0.838 E(BOND)=98.481 E(ANGL)=92.061 | | E(DIHE)=2.555 E(IMPR)=5.899 E(VDW )=77.417 E(ELEC)=126.377 | | E(HARM)=26.256 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=7.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9918.880 E(kin)=6171.814 temperature=286.817 | | Etotal =-16090.694 grad(E)=28.669 E(BOND)=2390.903 E(ANGL)=1772.749 | | E(DIHE)=1073.578 E(IMPR)=196.046 E(VDW )=759.419 E(ELEC)=-23806.852 | | E(HARM)=1452.822 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=58.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1105.801 E(kin)=406.228 temperature=18.878 | | Etotal =818.603 grad(E)=1.649 E(BOND)=186.650 E(ANGL)=158.284 | | E(DIHE)=3.641 E(IMPR)=13.638 E(VDW )=92.332 E(ELEC)=215.479 | | E(HARM)=410.651 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=6.600 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9288.689 E(kin)=6420.642 temperature=298.381 | | Etotal =-15709.331 grad(E)=29.309 E(BOND)=2536.666 E(ANGL)=1828.886 | | E(DIHE)=1079.066 E(IMPR)=194.522 E(VDW )=744.222 E(ELEC)=-23776.920 | | E(HARM)=1605.211 E(CDIH)=13.808 E(NCS )=0.000 E(NOE )=65.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9320.033 E(kin)=6447.373 temperature=299.623 | | Etotal =-15767.406 grad(E)=29.313 E(BOND)=2466.612 E(ANGL)=1821.940 | | E(DIHE)=1076.537 E(IMPR)=190.599 E(VDW )=809.461 E(ELEC)=-23763.947 | | E(HARM)=1551.503 E(CDIH)=13.465 E(NCS )=0.000 E(NOE )=66.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.359 E(kin)=121.557 temperature=5.649 | | Etotal =122.481 grad(E)=0.656 E(BOND)=79.617 E(ANGL)=72.238 | | E(DIHE)=3.956 E(IMPR)=1.849 E(VDW )=48.695 E(ELEC)=56.169 | | E(HARM)=32.514 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=5.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9719.264 E(kin)=6263.667 temperature=291.086 | | Etotal =-15982.931 grad(E)=28.883 E(BOND)=2416.140 E(ANGL)=1789.146 | | E(DIHE)=1074.564 E(IMPR)=194.230 E(VDW )=776.100 E(ELEC)=-23792.550 | | E(HARM)=1485.716 E(CDIH)=12.437 E(NCS )=0.000 E(NOE )=61.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=946.194 E(kin)=363.062 temperature=16.872 | | Etotal =689.178 grad(E)=1.431 E(BOND)=163.132 E(ANGL)=137.767 | | E(DIHE)=4.000 E(IMPR)=11.477 E(VDW )=83.847 E(ELEC)=180.041 | | E(HARM)=339.026 E(CDIH)=2.907 E(NCS )=0.000 E(NOE )=7.121 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9477.291 E(kin)=6634.826 temperature=308.334 | | Etotal =-16112.117 grad(E)=28.271 E(BOND)=2425.352 E(ANGL)=1682.462 | | E(DIHE)=1083.131 E(IMPR)=189.339 E(VDW )=838.386 E(ELEC)=-23871.817 | | E(HARM)=1461.865 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=63.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9367.320 E(kin)=6491.485 temperature=301.673 | | Etotal =-15858.805 grad(E)=29.263 E(BOND)=2465.149 E(ANGL)=1805.995 | | E(DIHE)=1084.165 E(IMPR)=188.100 E(VDW )=775.436 E(ELEC)=-23786.021 | | E(HARM)=1531.788 E(CDIH)=12.309 E(NCS )=0.000 E(NOE )=64.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.755 E(kin)=94.603 temperature=4.396 | | Etotal =108.326 grad(E)=0.455 E(BOND)=83.377 E(ANGL)=57.924 | | E(DIHE)=1.995 E(IMPR)=2.522 E(VDW )=45.688 E(ELEC)=56.804 | | E(HARM)=48.704 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=3.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9631.278 E(kin)=6320.621 temperature=293.732 | | Etotal =-15951.900 grad(E)=28.978 E(BOND)=2428.392 E(ANGL)=1793.358 | | E(DIHE)=1076.964 E(IMPR)=192.698 E(VDW )=775.934 E(ELEC)=-23790.918 | | E(HARM)=1497.234 E(CDIH)=12.405 E(NCS )=0.000 E(NOE )=62.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=833.865 E(kin)=332.910 temperature=15.471 | | Etotal =601.704 grad(E)=1.271 E(BOND)=148.820 E(ANGL)=122.991 | | E(DIHE)=5.502 E(IMPR)=10.365 E(VDW )=76.123 E(ELEC)=158.511 | | E(HARM)=295.288 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=6.558 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01548 3.63902 -12.98009 velocity [A/ps] : -0.02047 0.00398 0.00286 ang. mom. [amu A/ps] : 6715.51789 127638.54086 235900.26714 kin. ener. [Kcal/mol] : 0.19111 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: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2903 atoms have been selected out of 7219 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01548 3.63902 -12.98009 velocity [A/ps] : -0.02704 -0.00910 -0.00679 ang. mom. [amu A/ps] :-303091.94437-156913.27313 156956.90322 kin. ener. [Kcal/mol] : 0.37087 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01548 3.63902 -12.98009 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)=-8960.715 E(kin)=8613.267 temperature=400.276 | | Etotal =-17573.982 grad(E)=27.727 E(BOND)=2425.352 E(ANGL)=1682.462 | | E(DIHE)=1083.131 E(IMPR)=189.339 E(VDW )=838.386 E(ELEC)=-23871.817 | | E(HARM)=0.000 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=63.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777020 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4697.638 E(kin)=8341.760 temperature=387.659 | | Etotal =-13039.398 grad(E)=35.186 E(BOND)=3355.370 E(ANGL)=2489.326 | | E(DIHE)=1078.613 E(IMPR)=210.947 E(VDW )=640.357 E(ELEC)=-23126.954 | | E(HARM)=2217.771 E(CDIH)=17.858 E(NCS )=0.000 E(NOE )=77.314 | | 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)=-6497.857 E(kin)=7907.597 temperature=367.482 | | Etotal =-14405.454 grad(E)=32.896 E(BOND)=2994.155 E(ANGL)=2225.855 | | E(DIHE)=1081.058 E(IMPR)=200.286 E(VDW )=825.350 E(ELEC)=-23549.181 | | E(HARM)=1721.454 E(CDIH)=16.865 E(NCS )=0.000 E(NOE )=78.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1405.481 E(kin)=341.659 temperature=15.878 | | Etotal =1233.776 grad(E)=1.659 E(BOND)=216.403 E(ANGL)=195.060 | | E(DIHE)=4.020 E(IMPR)=13.094 E(VDW )=126.368 E(ELEC)=270.696 | | E(HARM)=733.102 E(CDIH)=6.168 E(NCS )=0.000 E(NOE )=9.798 | | 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 777132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4760.966 E(kin)=8487.674 temperature=394.440 | | Etotal =-13248.641 grad(E)=35.475 E(BOND)=3338.963 E(ANGL)=2522.572 | | E(DIHE)=1076.666 E(IMPR)=216.123 E(VDW )=835.161 E(ELEC)=-23386.779 | | E(HARM)=2051.603 E(CDIH)=18.861 E(NCS )=0.000 E(NOE )=78.190 | | 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)=-4719.912 E(kin)=8622.925 temperature=400.725 | | Etotal =-13342.836 grad(E)=34.690 E(BOND)=3258.929 E(ANGL)=2426.315 | | E(DIHE)=1072.677 E(IMPR)=222.497 E(VDW )=680.892 E(ELEC)=-23137.162 | | E(HARM)=2038.043 E(CDIH)=17.120 E(NCS )=0.000 E(NOE )=77.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.822 E(kin)=94.496 temperature=4.391 | | Etotal =102.572 grad(E)=0.439 E(BOND)=72.791 E(ANGL)=59.186 | | E(DIHE)=3.363 E(IMPR)=10.015 E(VDW )=78.755 E(ELEC)=122.130 | | E(HARM)=56.332 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=7.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5608.885 E(kin)=8265.261 temperature=384.104 | | Etotal =-13874.145 grad(E)=33.793 E(BOND)=3126.542 E(ANGL)=2326.085 | | E(DIHE)=1076.868 E(IMPR)=211.392 E(VDW )=753.121 E(ELEC)=-23343.171 | | E(HARM)=1879.748 E(CDIH)=16.993 E(NCS )=0.000 E(NOE )=78.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1333.945 E(kin)=436.753 temperature=20.297 | | Etotal =1024.037 grad(E)=1.509 E(BOND)=208.784 E(ANGL)=175.561 | | E(DIHE)=5.594 E(IMPR)=16.100 E(VDW )=127.682 E(ELEC)=294.170 | | E(HARM)=543.473 E(CDIH)=5.045 E(NCS )=0.000 E(NOE )=8.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4861.994 E(kin)=8548.636 temperature=397.273 | | Etotal =-13410.631 grad(E)=34.687 E(BOND)=3251.076 E(ANGL)=2379.197 | | E(DIHE)=1090.862 E(IMPR)=214.910 E(VDW )=841.470 E(ELEC)=-23274.509 | | E(HARM)=1987.309 E(CDIH)=20.340 E(NCS )=0.000 E(NOE )=78.714 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4863.016 E(kin)=8623.839 temperature=400.768 | | Etotal =-13486.855 grad(E)=34.486 E(BOND)=3216.545 E(ANGL)=2405.926 | | E(DIHE)=1084.684 E(IMPR)=213.425 E(VDW )=772.347 E(ELEC)=-23277.627 | | E(HARM)=2004.545 E(CDIH)=20.372 E(NCS )=0.000 E(NOE )=72.930 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.063 E(kin)=97.764 temperature=4.543 | | Etotal =97.313 grad(E)=0.511 E(BOND)=65.291 E(ANGL)=47.728 | | E(DIHE)=3.408 E(IMPR)=2.346 E(VDW )=45.153 E(ELEC)=34.157 | | E(HARM)=18.434 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=5.279 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5360.262 E(kin)=8384.787 temperature=389.658 | | Etotal =-13745.048 grad(E)=34.024 E(BOND)=3156.543 E(ANGL)=2352.699 | | E(DIHE)=1079.473 E(IMPR)=212.069 E(VDW )=759.530 E(ELEC)=-23321.323 | | E(HARM)=1921.347 E(CDIH)=18.119 E(NCS )=0.000 E(NOE )=76.495 | | 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 150 steps ----------------------- | E(kin)+E(total)=1144.874 E(kin)=398.658 temperature=18.526 | | Etotal =857.665 grad(E)=1.308 E(BOND)=179.671 E(ANGL)=150.744 | | E(DIHE)=6.189 E(IMPR)=13.250 E(VDW )=107.843 E(ELEC)=242.969 | | E(HARM)=447.753 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=8.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 776492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4974.496 E(kin)=8834.010 temperature=410.535 | | Etotal =-13808.506 grad(E)=33.685 E(BOND)=3146.147 E(ANGL)=2325.965 | | E(DIHE)=1096.600 E(IMPR)=204.935 E(VDW )=778.502 E(ELEC)=-23333.560 | | E(HARM)=1874.004 E(CDIH)=16.442 E(NCS )=0.000 E(NOE )=82.459 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4887.384 E(kin)=8631.830 temperature=401.139 | | Etotal =-13519.214 grad(E)=34.435 E(BOND)=3228.516 E(ANGL)=2409.669 | | E(DIHE)=1092.864 E(IMPR)=211.748 E(VDW )=761.363 E(ELEC)=-23292.319 | | E(HARM)=1969.108 E(CDIH)=20.557 E(NCS )=0.000 E(NOE )=79.280 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.337 E(kin)=73.299 temperature=3.406 | | Etotal =96.066 grad(E)=0.366 E(BOND)=51.864 E(ANGL)=49.138 | | E(DIHE)=4.792 E(IMPR)=5.416 E(VDW )=45.570 E(ELEC)=29.891 | | E(HARM)=47.677 E(CDIH)=4.223 E(NCS )=0.000 E(NOE )=3.810 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5242.042 E(kin)=8446.548 temperature=392.529 | | Etotal =-13688.590 grad(E)=34.127 E(BOND)=3174.536 E(ANGL)=2366.941 | | E(DIHE)=1082.821 E(IMPR)=211.989 E(VDW )=759.988 E(ELEC)=-23314.072 | | E(HARM)=1933.287 E(CDIH)=18.729 E(NCS )=0.000 E(NOE )=77.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1012.725 E(kin)=363.294 temperature=16.883 | | Etotal =750.708 grad(E)=1.161 E(BOND)=160.795 E(ANGL)=135.111 | | E(DIHE)=8.252 E(IMPR)=11.791 E(VDW )=96.138 E(ELEC)=211.321 | | E(HARM)=389.048 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=7.401 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01519 3.63877 -12.97772 velocity [A/ps] : -0.02537 -0.00487 0.01766 ang. mom. [amu A/ps] : 137622.85380 41686.80042 -31121.49196 kin. ener. [Kcal/mol] : 0.42240 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: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2903 atoms have been selected out of 7219 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01519 3.63877 -12.97772 velocity [A/ps] : -0.01912 0.00963 -0.01970 ang. mom. [amu A/ps] : 99207.21190 81808.77441-388164.75353 kin. ener. [Kcal/mol] : 0.36516 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01519 3.63877 -12.97772 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)=-4814.751 E(kin)=10867.760 temperature=505.047 | | Etotal =-15682.511 grad(E)=33.168 E(BOND)=3146.147 E(ANGL)=2325.965 | | E(DIHE)=1096.600 E(IMPR)=204.935 E(VDW )=778.502 E(ELEC)=-23333.560 | | E(HARM)=0.000 E(CDIH)=16.442 E(NCS )=0.000 E(NOE )=82.459 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 776704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-307.975 E(kin)=10417.631 temperature=484.129 | | Etotal =-10725.605 grad(E)=39.576 E(BOND)=3984.730 E(ANGL)=3127.644 | | E(DIHE)=1086.683 E(IMPR)=250.441 E(VDW )=567.045 E(ELEC)=-22576.790 | | E(HARM)=2729.535 E(CDIH)=27.826 E(NCS )=0.000 E(NOE )=77.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2302.656 E(kin)=10013.677 temperature=465.356 | | Etotal =-12316.333 grad(E)=37.154 E(BOND)=3624.814 E(ANGL)=2805.890 | | E(DIHE)=1095.821 E(IMPR)=227.593 E(VDW )=710.535 E(ELEC)=-22978.881 | | E(HARM)=2092.354 E(CDIH)=21.538 E(NCS )=0.000 E(NOE )=84.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1540.403 E(kin)=375.423 temperature=17.447 | | Etotal =1412.008 grad(E)=1.546 E(BOND)=242.324 E(ANGL)=186.761 | | E(DIHE)=4.098 E(IMPR)=11.648 E(VDW )=128.415 E(ELEC)=256.654 | | E(HARM)=909.746 E(CDIH)=6.350 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 778264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-329.588 E(kin)=10667.617 temperature=495.746 | | Etotal =-10997.205 grad(E)=39.580 E(BOND)=3959.809 E(ANGL)=3191.121 | | E(DIHE)=1080.931 E(IMPR)=236.751 E(VDW )=814.237 E(ELEC)=-22849.345 | | E(HARM)=2452.577 E(CDIH)=23.937 E(NCS )=0.000 E(NOE )=92.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-299.943 E(kin)=10769.273 temperature=500.471 | | Etotal =-11069.216 grad(E)=38.997 E(BOND)=3924.138 E(ANGL)=3043.580 | | E(DIHE)=1083.296 E(IMPR)=253.642 E(VDW )=631.824 E(ELEC)=-22596.918 | | E(HARM)=2488.617 E(CDIH)=25.094 E(NCS )=0.000 E(NOE )=77.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.230 E(kin)=103.492 temperature=4.809 | | Etotal =112.810 grad(E)=0.495 E(BOND)=68.128 E(ANGL)=74.814 | | E(DIHE)=2.455 E(IMPR)=11.576 E(VDW )=69.285 E(ELEC)=79.923 | | E(HARM)=80.634 E(CDIH)=3.405 E(NCS )=0.000 E(NOE )=8.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1301.300 E(kin)=10391.475 temperature=482.913 | | Etotal =-11692.775 grad(E)=38.076 E(BOND)=3774.476 E(ANGL)=2924.735 | | E(DIHE)=1089.559 E(IMPR)=240.618 E(VDW )=671.179 E(ELEC)=-22787.899 | | E(HARM)=2290.485 E(CDIH)=23.316 E(NCS )=0.000 E(NOE )=80.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1480.088 E(kin)=467.502 temperature=21.726 | | Etotal =1179.861 grad(E)=1.472 E(BOND)=232.551 E(ANGL)=185.371 | | E(DIHE)=7.116 E(IMPR)=17.449 E(VDW )=110.428 E(ELEC)=269.450 | | E(HARM)=675.519 E(CDIH)=5.397 E(NCS )=0.000 E(NOE )=7.882 | | 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 777687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-388.243 E(kin)=10819.806 temperature=502.819 | | Etotal =-11208.049 grad(E)=38.822 E(BOND)=3899.112 E(ANGL)=3039.210 | | E(DIHE)=1092.059 E(IMPR)=211.125 E(VDW )=693.323 E(ELEC)=-22613.330 | | E(HARM)=2385.329 E(CDIH)=20.090 E(NCS )=0.000 E(NOE )=65.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-391.446 E(kin)=10771.728 temperature=500.585 | | Etotal =-11163.173 grad(E)=38.931 E(BOND)=3913.892 E(ANGL)=3008.590 | | E(DIHE)=1089.772 E(IMPR)=228.702 E(VDW )=810.787 E(ELEC)=-22774.521 | | E(HARM)=2444.005 E(CDIH)=24.325 E(NCS )=0.000 E(NOE )=91.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.411 E(kin)=63.760 temperature=2.963 | | Etotal =59.351 grad(E)=0.313 E(BOND)=53.381 E(ANGL)=51.368 | | E(DIHE)=5.242 E(IMPR)=8.033 E(VDW )=66.797 E(ELEC)=95.672 | | E(HARM)=32.086 E(CDIH)=6.447 E(NCS )=0.000 E(NOE )=11.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-998.015 E(kin)=10518.226 temperature=488.804 | | Etotal =-11516.241 grad(E)=38.361 E(BOND)=3820.948 E(ANGL)=2952.687 | | E(DIHE)=1089.630 E(IMPR)=236.646 E(VDW )=717.715 E(ELEC)=-22783.440 | | E(HARM)=2341.658 E(CDIH)=23.652 E(NCS )=0.000 E(NOE )=84.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1282.414 E(kin)=423.311 temperature=19.672 | | Etotal =995.766 grad(E)=1.281 E(BOND)=203.279 E(ANGL)=159.218 | | E(DIHE)=6.552 E(IMPR)=16.002 E(VDW )=118.102 E(ELEC)=226.921 | | E(HARM)=556.595 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=10.623 | | 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 777191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 776794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-492.018 E(kin)=10878.229 temperature=505.534 | | Etotal =-11370.247 grad(E)=38.248 E(BOND)=3791.019 E(ANGL)=2984.978 | | E(DIHE)=1093.160 E(IMPR)=245.104 E(VDW )=648.471 E(ELEC)=-22583.391 | | E(HARM)=2336.224 E(CDIH)=22.187 E(NCS )=0.000 E(NOE )=92.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-482.934 E(kin)=10775.785 temperature=500.773 | | Etotal =-11258.720 grad(E)=38.904 E(BOND)=3888.350 E(ANGL)=3009.447 | | E(DIHE)=1094.056 E(IMPR)=236.570 E(VDW )=678.645 E(ELEC)=-22650.931 | | E(HARM)=2367.141 E(CDIH)=25.651 E(NCS )=0.000 E(NOE )=92.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.531 E(kin)=66.976 temperature=3.113 | | Etotal =65.102 grad(E)=0.264 E(BOND)=60.057 E(ANGL)=47.935 | | E(DIHE)=3.374 E(IMPR)=12.680 E(VDW )=32.054 E(ELEC)=59.565 | | E(HARM)=12.101 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=12.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-869.245 E(kin)=10582.616 temperature=491.796 | | Etotal =-11451.860 grad(E)=38.496 E(BOND)=3837.798 E(ANGL)=2966.877 | | E(DIHE)=1090.736 E(IMPR)=236.627 E(VDW )=707.948 E(ELEC)=-22750.313 | | E(HARM)=2348.029 E(CDIH)=24.152 E(NCS )=0.000 E(NOE )=86.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=1132.942 E(kin)=384.647 temperature=17.875 | | Etotal =870.147 grad(E)=1.141 E(BOND)=180.957 E(ANGL)=142.096 | | E(DIHE)=6.222 E(IMPR)=15.239 E(VDW )=104.900 E(ELEC)=206.879 | | E(HARM)=482.189 E(CDIH)=5.525 E(NCS )=0.000 E(NOE )=11.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : -0.00066 0.05582 0.00674 ang. mom. [amu A/ps] :-140828.40751 66248.01492 91809.08569 kin. ener. [Kcal/mol] : 1.36373 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: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7219 SELRPN: 0 atoms have been selected out of 7219 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.01987 -0.01796 0.03531 ang. mom. [amu A/ps] :-266085.24947 180054.93031 249735.19222 kin. ener. [Kcal/mol] : 0.84723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 20743 exclusions, 7575 interactions(1-4) and 13168 GB exclusions NBONDS: found 776794 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)=-911.047 E(kin)=10609.105 temperature=493.027 | | Etotal =-11520.152 grad(E)=37.732 E(BOND)=3791.019 E(ANGL)=2984.978 | | E(DIHE)=3279.479 E(IMPR)=245.104 E(VDW )=648.471 E(ELEC)=-22583.391 | | E(HARM)=0.000 E(CDIH)=22.187 E(NCS )=0.000 E(NOE )=92.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 777125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 777641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 778360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-636.531 E(kin)=10803.758 temperature=502.073 | | Etotal =-11440.289 grad(E)=37.829 E(BOND)=3658.442 E(ANGL)=3262.337 | | E(DIHE)=2871.320 E(IMPR)=267.090 E(VDW )=570.358 E(ELEC)=-22231.790 | | E(HARM)=0.000 E(CDIH)=25.607 E(NCS )=0.000 E(NOE )=136.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-683.709 E(kin)=10730.379 temperature=498.663 | | Etotal =-11414.088 grad(E)=37.413 E(BOND)=3721.381 E(ANGL)=3131.499 | | E(DIHE)=3032.111 E(IMPR)=270.437 E(VDW )=779.455 E(ELEC)=-22483.515 | | E(HARM)=0.000 E(CDIH)=27.147 E(NCS )=0.000 E(NOE )=107.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.825 E(kin)=113.585 temperature=5.279 | | Etotal =141.324 grad(E)=0.371 E(BOND)=85.696 E(ANGL)=91.965 | | E(DIHE)=109.056 E(IMPR)=13.688 E(VDW )=111.802 E(ELEC)=139.517 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=15.147 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 778628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 779282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 780138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-945.647 E(kin)=10767.776 temperature=500.401 | | Etotal =-11713.423 grad(E)=37.653 E(BOND)=3557.025 E(ANGL)=3411.681 | | E(DIHE)=2781.264 E(IMPR)=288.086 E(VDW )=205.732 E(ELEC)=-22118.651 | | E(HARM)=0.000 E(CDIH)=24.163 E(NCS )=0.000 E(NOE )=137.276 | | 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)=-862.884 E(kin)=10797.078 temperature=501.763 | | Etotal =-11659.962 grad(E)=37.253 E(BOND)=3669.290 E(ANGL)=3240.162 | | E(DIHE)=2799.584 E(IMPR)=282.061 E(VDW )=338.386 E(ELEC)=-22156.786 | | E(HARM)=0.000 E(CDIH)=28.170 E(NCS )=0.000 E(NOE )=139.172 | | 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)=91.113 E(kin)=105.815 temperature=4.917 | | Etotal =119.937 grad(E)=0.463 E(BOND)=86.618 E(ANGL)=67.017 | | E(DIHE)=21.028 E(IMPR)=10.689 E(VDW )=116.099 E(ELEC)=44.233 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=12.409 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-773.296 E(kin)=10763.728 temperature=500.213 | | Etotal =-11537.025 grad(E)=37.333 E(BOND)=3695.335 E(ANGL)=3185.831 | | E(DIHE)=2915.848 E(IMPR)=276.249 E(VDW )=558.921 E(ELEC)=-22320.151 | | E(HARM)=0.000 E(CDIH)=27.658 E(NCS )=0.000 E(NOE )=123.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.427 E(kin)=114.723 temperature=5.331 | | Etotal =179.700 grad(E)=0.427 E(BOND)=90.009 E(ANGL)=97.089 | | E(DIHE)=140.303 E(IMPR)=13.587 E(VDW )=248.243 E(ELEC)=193.388 | | E(HARM)=0.000 E(CDIH)=5.138 E(NCS )=0.000 E(NOE )=21.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 785512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1313.605 E(kin)=10884.838 temperature=505.841 | | Etotal =-12198.443 grad(E)=36.752 E(BOND)=3433.480 E(ANGL)=3355.856 | | E(DIHE)=2689.067 E(IMPR)=314.678 E(VDW )=357.797 E(ELEC)=-22498.792 | | E(HARM)=0.000 E(CDIH)=27.709 E(NCS )=0.000 E(NOE )=121.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1128.712 E(kin)=10807.416 temperature=502.243 | | Etotal =-11936.128 grad(E)=36.985 E(BOND)=3614.400 E(ANGL)=3297.448 | | E(DIHE)=2738.313 E(IMPR)=311.272 E(VDW )=320.522 E(ELEC)=-22362.714 | | E(HARM)=0.000 E(CDIH)=25.400 E(NCS )=0.000 E(NOE )=119.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.782 E(kin)=103.022 temperature=4.788 | | Etotal =152.820 grad(E)=0.511 E(BOND)=84.885 E(ANGL)=74.678 | | E(DIHE)=30.754 E(IMPR)=9.177 E(VDW )=62.027 E(ELEC)=135.657 | | E(HARM)=0.000 E(CDIH)=5.638 E(NCS )=0.000 E(NOE )=12.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-891.768 E(kin)=10778.291 temperature=500.890 | | Etotal =-11670.059 grad(E)=37.217 E(BOND)=3668.357 E(ANGL)=3223.036 | | E(DIHE)=2856.669 E(IMPR)=287.923 E(VDW )=479.455 E(ELEC)=-22334.338 | | E(HARM)=0.000 E(CDIH)=26.905 E(NCS )=0.000 E(NOE )=121.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=211.679 E(kin)=112.855 temperature=5.245 | | Etotal =254.380 grad(E)=0.485 E(BOND)=96.221 E(ANGL)=104.459 | | E(DIHE)=142.978 E(IMPR)=20.585 E(VDW )=234.511 E(ELEC)=177.396 | | E(HARM)=0.000 E(CDIH)=5.415 E(NCS )=0.000 E(NOE )=18.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 790938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 793017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 799631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1573.807 E(kin)=10925.701 temperature=507.740 | | Etotal =-12499.508 grad(E)=35.927 E(BOND)=3486.822 E(ANGL)=3191.566 | | E(DIHE)=2695.404 E(IMPR)=303.009 E(VDW )=571.749 E(ELEC)=-22905.679 | | E(HARM)=0.000 E(CDIH)=30.308 E(NCS )=0.000 E(NOE )=127.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1467.077 E(kin)=10791.280 temperature=501.493 | | Etotal =-12258.357 grad(E)=36.711 E(BOND)=3577.498 E(ANGL)=3247.905 | | E(DIHE)=2674.163 E(IMPR)=306.957 E(VDW )=448.320 E(ELEC)=-22670.697 | | E(HARM)=0.000 E(CDIH)=30.057 E(NCS )=0.000 E(NOE )=127.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.608 E(kin)=120.566 temperature=5.603 | | Etotal =143.226 grad(E)=0.749 E(BOND)=72.484 E(ANGL)=87.386 | | E(DIHE)=12.504 E(IMPR)=6.086 E(VDW )=40.940 E(ELEC)=92.723 | | E(HARM)=0.000 E(CDIH)=6.369 E(NCS )=0.000 E(NOE )=6.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1035.596 E(kin)=10781.538 temperature=501.040 | | Etotal =-11817.134 grad(E)=37.091 E(BOND)=3645.642 E(ANGL)=3229.254 | | E(DIHE)=2811.043 E(IMPR)=292.682 E(VDW )=471.671 E(ELEC)=-22418.428 | | E(HARM)=0.000 E(CDIH)=27.693 E(NCS )=0.000 E(NOE )=123.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=310.979 E(kin)=114.969 temperature=5.343 | | Etotal =344.315 grad(E)=0.604 E(BOND)=99.021 E(ANGL)=101.038 | | E(DIHE)=147.025 E(IMPR)=19.874 E(VDW )=204.566 E(ELEC)=216.713 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=16.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 802301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 809142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1859.267 E(kin)=10884.441 temperature=505.823 | | Etotal =-12743.708 grad(E)=35.499 E(BOND)=3468.766 E(ANGL)=3184.907 | | E(DIHE)=2682.767 E(IMPR)=314.415 E(VDW )=646.399 E(ELEC)=-23193.326 | | E(HARM)=0.000 E(CDIH)=34.512 E(NCS )=0.000 E(NOE )=117.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.942 E(kin)=10791.955 temperature=501.525 | | Etotal =-12504.897 grad(E)=36.398 E(BOND)=3536.973 E(ANGL)=3244.689 | | E(DIHE)=2685.749 E(IMPR)=319.782 E(VDW )=573.030 E(ELEC)=-23022.892 | | E(HARM)=0.000 E(CDIH)=26.686 E(NCS )=0.000 E(NOE )=131.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.892 E(kin)=103.282 temperature=4.800 | | Etotal =136.355 grad(E)=0.668 E(BOND)=69.474 E(ANGL)=83.417 | | E(DIHE)=16.964 E(IMPR)=13.947 E(VDW )=30.709 E(ELEC)=68.719 | | E(HARM)=0.000 E(CDIH)=5.761 E(NCS )=0.000 E(NOE )=8.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1171.065 E(kin)=10783.622 temperature=501.137 | | Etotal =-11954.686 grad(E)=36.952 E(BOND)=3623.908 E(ANGL)=3232.341 | | E(DIHE)=2785.984 E(IMPR)=298.102 E(VDW )=491.943 E(ELEC)=-22539.321 | | E(HARM)=0.000 E(CDIH)=27.492 E(NCS )=0.000 E(NOE )=124.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=389.777 E(kin)=112.806 temperature=5.242 | | Etotal =417.425 grad(E)=0.677 E(BOND)=103.436 E(ANGL)=97.963 | | E(DIHE)=140.934 E(IMPR)=21.735 E(VDW )=187.910 E(ELEC)=311.411 | | E(HARM)=0.000 E(CDIH)=5.831 E(NCS )=0.000 E(NOE )=15.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 811144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 813295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 815628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 818235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 820684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2023.122 E(kin)=10802.291 temperature=502.005 | | Etotal =-12825.413 grad(E)=35.857 E(BOND)=3472.048 E(ANGL)=3206.891 | | E(DIHE)=2681.184 E(IMPR)=316.428 E(VDW )=569.742 E(ELEC)=-23193.527 | | E(HARM)=0.000 E(CDIH)=21.396 E(NCS )=0.000 E(NOE )=100.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1934.142 E(kin)=10778.706 temperature=500.909 | | Etotal =-12712.848 grad(E)=36.268 E(BOND)=3505.239 E(ANGL)=3184.541 | | E(DIHE)=2686.369 E(IMPR)=319.708 E(VDW )=545.494 E(ELEC)=-23096.629 | | E(HARM)=0.000 E(CDIH)=27.347 E(NCS )=0.000 E(NOE )=115.082 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.682 E(kin)=68.871 temperature=3.201 | | Etotal =84.756 grad(E)=0.398 E(BOND)=60.293 E(ANGL)=73.601 | | E(DIHE)=7.607 E(IMPR)=4.744 E(VDW )=56.955 E(ELEC)=66.388 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=6.828 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1298.244 E(kin)=10782.802 temperature=501.099 | | Etotal =-12081.047 grad(E)=36.838 E(BOND)=3604.130 E(ANGL)=3224.374 | | E(DIHE)=2769.382 E(IMPR)=301.703 E(VDW )=500.868 E(ELEC)=-22632.206 | | E(HARM)=0.000 E(CDIH)=27.468 E(NCS )=0.000 E(NOE )=123.235 | | 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 300 steps ----------------------- | E(kin)+E(total)=455.880 E(kin)=106.762 temperature=4.961 | | Etotal =475.642 grad(E)=0.688 E(BOND)=107.133 E(ANGL)=96.008 | | E(DIHE)=133.940 E(IMPR)=21.500 E(VDW )=174.253 E(ELEC)=353.109 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=15.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 823008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 829276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 831539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2112.413 E(kin)=10785.062 temperature=501.204 | | Etotal =-12897.475 grad(E)=36.250 E(BOND)=3510.296 E(ANGL)=3279.819 | | E(DIHE)=2664.672 E(IMPR)=309.735 E(VDW )=424.213 E(ELEC)=-23208.454 | | E(HARM)=0.000 E(CDIH)=29.818 E(NCS )=0.000 E(NOE )=92.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2075.786 E(kin)=10771.062 temperature=500.554 | | Etotal =-12846.848 grad(E)=36.225 E(BOND)=3494.488 E(ANGL)=3204.506 | | E(DIHE)=2679.856 E(IMPR)=312.318 E(VDW )=540.202 E(ELEC)=-23212.479 | | E(HARM)=0.000 E(CDIH)=29.479 E(NCS )=0.000 E(NOE )=104.782 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.839 E(kin)=62.583 temperature=2.908 | | Etotal =72.327 grad(E)=0.309 E(BOND)=50.534 E(ANGL)=62.782 | | E(DIHE)=8.347 E(IMPR)=6.625 E(VDW )=58.416 E(ELEC)=33.820 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=6.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1409.322 E(kin)=10781.125 temperature=501.021 | | Etotal =-12190.447 grad(E)=36.751 E(BOND)=3588.467 E(ANGL)=3221.536 | | E(DIHE)=2756.592 E(IMPR)=303.219 E(VDW )=506.487 E(ELEC)=-22715.102 | | E(HARM)=0.000 E(CDIH)=27.755 E(NCS )=0.000 E(NOE )=120.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=502.398 E(kin)=101.716 temperature=4.727 | | Etotal =516.211 grad(E)=0.682 E(BOND)=108.050 E(ANGL)=92.261 | | E(DIHE)=127.939 E(IMPR)=20.403 E(VDW )=163.412 E(ELEC)=385.056 | | E(HARM)=0.000 E(CDIH)=5.529 E(NCS )=0.000 E(NOE )=15.628 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 834094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 836570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 838309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 840947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2174.035 E(kin)=10745.855 temperature=499.382 | | Etotal =-12919.890 grad(E)=36.561 E(BOND)=3525.550 E(ANGL)=3205.202 | | E(DIHE)=2607.701 E(IMPR)=305.209 E(VDW )=438.078 E(ELEC)=-23146.142 | | E(HARM)=0.000 E(CDIH)=18.142 E(NCS )=0.000 E(NOE )=126.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2150.820 E(kin)=10767.779 temperature=500.401 | | Etotal =-12918.599 grad(E)=36.167 E(BOND)=3487.630 E(ANGL)=3194.730 | | E(DIHE)=2646.552 E(IMPR)=302.571 E(VDW )=472.501 E(ELEC)=-23173.742 | | E(HARM)=0.000 E(CDIH)=26.635 E(NCS )=0.000 E(NOE )=124.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.133 E(kin)=80.329 temperature=3.733 | | Etotal =86.523 grad(E)=0.419 E(BOND)=51.180 E(ANGL)=56.496 | | E(DIHE)=18.725 E(IMPR)=6.007 E(VDW )=40.808 E(ELEC)=41.495 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=13.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1502.009 E(kin)=10779.457 temperature=500.944 | | Etotal =-12281.466 grad(E)=36.678 E(BOND)=3575.862 E(ANGL)=3218.185 | | E(DIHE)=2742.837 E(IMPR)=303.138 E(VDW )=502.239 E(ELEC)=-22772.432 | | E(HARM)=0.000 E(CDIH)=27.615 E(NCS )=0.000 E(NOE )=121.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=530.239 E(kin)=99.393 temperature=4.619 | | Etotal =540.455 grad(E)=0.683 E(BOND)=107.958 E(ANGL)=89.026 | | E(DIHE)=125.262 E(IMPR)=19.204 E(VDW )=153.948 E(ELEC)=391.097 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=15.457 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 845830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 848528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 856051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2320.966 E(kin)=10743.821 temperature=499.288 | | Etotal =-13064.787 grad(E)=36.212 E(BOND)=3450.700 E(ANGL)=3218.602 | | E(DIHE)=2653.549 E(IMPR)=319.347 E(VDW )=513.282 E(ELEC)=-23370.057 | | E(HARM)=0.000 E(CDIH)=32.552 E(NCS )=0.000 E(NOE )=117.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2210.843 E(kin)=10777.013 temperature=500.830 | | Etotal =-12987.857 grad(E)=36.157 E(BOND)=3498.846 E(ANGL)=3227.348 | | E(DIHE)=2644.843 E(IMPR)=318.446 E(VDW )=459.090 E(ELEC)=-23279.207 | | E(HARM)=0.000 E(CDIH)=27.011 E(NCS )=0.000 E(NOE )=115.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.822 E(kin)=66.282 temperature=3.080 | | Etotal =94.202 grad(E)=0.340 E(BOND)=46.068 E(ANGL)=52.672 | | E(DIHE)=17.487 E(IMPR)=12.164 E(VDW )=41.726 E(ELEC)=105.284 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=13.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1580.768 E(kin)=10779.185 temperature=500.931 | | Etotal =-12359.954 grad(E)=36.620 E(BOND)=3567.305 E(ANGL)=3219.203 | | E(DIHE)=2731.949 E(IMPR)=304.839 E(VDW )=497.445 E(ELEC)=-22828.740 | | E(HARM)=0.000 E(CDIH)=27.548 E(NCS )=0.000 E(NOE )=120.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=547.629 E(kin)=96.281 temperature=4.474 | | Etotal =556.692 grad(E)=0.674 E(BOND)=105.743 E(ANGL)=85.800 | | E(DIHE)=122.187 E(IMPR)=19.168 E(VDW )=146.438 E(ELEC)=403.185 | | E(HARM)=0.000 E(CDIH)=5.367 E(NCS )=0.000 E(NOE )=15.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 858667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 861365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 864085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 866594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2483.772 E(kin)=10709.008 temperature=497.670 | | Etotal =-13192.780 grad(E)=36.297 E(BOND)=3518.318 E(ANGL)=3186.581 | | E(DIHE)=2641.347 E(IMPR)=278.805 E(VDW )=480.573 E(ELEC)=-23419.283 | | E(HARM)=0.000 E(CDIH)=20.885 E(NCS )=0.000 E(NOE )=99.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2367.501 E(kin)=10778.985 temperature=500.922 | | Etotal =-13146.486 grad(E)=36.078 E(BOND)=3476.311 E(ANGL)=3177.057 | | E(DIHE)=2659.449 E(IMPR)=295.844 E(VDW )=480.951 E(ELEC)=-23380.515 | | E(HARM)=0.000 E(CDIH)=27.662 E(NCS )=0.000 E(NOE )=116.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.252 E(kin)=63.327 temperature=2.943 | | Etotal =97.197 grad(E)=0.376 E(BOND)=53.466 E(ANGL)=56.684 | | E(DIHE)=11.022 E(IMPR)=15.879 E(VDW )=14.503 E(ELEC)=32.526 | | E(HARM)=0.000 E(CDIH)=3.712 E(NCS )=0.000 E(NOE )=6.303 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1659.442 E(kin)=10779.165 temperature=500.930 | | Etotal =-12438.607 grad(E)=36.566 E(BOND)=3558.206 E(ANGL)=3214.988 | | E(DIHE)=2724.699 E(IMPR)=303.939 E(VDW )=495.795 E(ELEC)=-22883.918 | | E(HARM)=0.000 E(CDIH)=27.559 E(NCS )=0.000 E(NOE )=120.124 | | 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 500 steps ----------------------- | E(kin)+E(total)=570.964 E(kin)=93.510 temperature=4.346 | | Etotal =579.255 grad(E)=0.670 E(BOND)=105.330 E(ANGL)=84.301 | | E(DIHE)=117.991 E(IMPR)=19.057 E(VDW )=139.087 E(ELEC)=416.904 | | E(HARM)=0.000 E(CDIH)=5.225 E(NCS )=0.000 E(NOE )=14.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 871729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 874731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 877586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 879956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2516.786 E(kin)=10794.444 temperature=501.640 | | Etotal =-13311.230 grad(E)=35.950 E(BOND)=3482.396 E(ANGL)=3168.395 | | E(DIHE)=2668.407 E(IMPR)=308.790 E(VDW )=456.979 E(ELEC)=-23530.242 | | E(HARM)=0.000 E(CDIH)=23.137 E(NCS )=0.000 E(NOE )=110.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2474.787 E(kin)=10764.577 temperature=500.252 | | Etotal =-13239.364 grad(E)=36.043 E(BOND)=3469.944 E(ANGL)=3182.517 | | E(DIHE)=2658.666 E(IMPR)=293.325 E(VDW )=441.998 E(ELEC)=-23429.677 | | E(HARM)=0.000 E(CDIH)=30.369 E(NCS )=0.000 E(NOE )=113.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.904 E(kin)=66.986 temperature=3.113 | | Etotal =77.841 grad(E)=0.353 E(BOND)=56.403 E(ANGL)=55.472 | | E(DIHE)=9.909 E(IMPR)=5.435 E(VDW )=19.555 E(ELEC)=53.995 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=6.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1733.564 E(kin)=10777.839 temperature=500.869 | | Etotal =-12511.403 grad(E)=36.518 E(BOND)=3550.182 E(ANGL)=3212.037 | | E(DIHE)=2718.696 E(IMPR)=302.975 E(VDW )=490.905 E(ELEC)=-22933.532 | | E(HARM)=0.000 E(CDIH)=27.815 E(NCS )=0.000 E(NOE )=119.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=592.814 E(kin)=91.513 temperature=4.253 | | Etotal =598.813 grad(E)=0.665 E(BOND)=104.971 E(ANGL)=82.628 | | E(DIHE)=114.129 E(IMPR)=18.497 E(VDW )=133.643 E(ELEC)=427.656 | | E(HARM)=0.000 E(CDIH)=5.358 E(NCS )=0.000 E(NOE )=14.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 882508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 884922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 891945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2648.938 E(kin)=10786.178 temperature=501.256 | | Etotal =-13435.117 grad(E)=35.635 E(BOND)=3429.103 E(ANGL)=3128.343 | | E(DIHE)=2639.584 E(IMPR)=314.515 E(VDW )=490.140 E(ELEC)=-23569.943 | | E(HARM)=0.000 E(CDIH)=30.864 E(NCS )=0.000 E(NOE )=102.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2658.797 E(kin)=10773.901 temperature=500.686 | | Etotal =-13432.699 grad(E)=35.875 E(BOND)=3448.743 E(ANGL)=3112.968 | | E(DIHE)=2647.739 E(IMPR)=308.625 E(VDW )=482.234 E(ELEC)=-23572.433 | | E(HARM)=0.000 E(CDIH)=28.833 E(NCS )=0.000 E(NOE )=110.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.824 E(kin)=56.226 temperature=2.613 | | Etotal =61.184 grad(E)=0.190 E(BOND)=53.272 E(ANGL)=42.165 | | E(DIHE)=9.797 E(IMPR)=5.206 E(VDW )=21.637 E(ELEC)=42.048 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=5.590 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1810.667 E(kin)=10777.511 temperature=500.853 | | Etotal =-12588.178 grad(E)=36.464 E(BOND)=3541.728 E(ANGL)=3203.781 | | E(DIHE)=2712.783 E(IMPR)=303.445 E(VDW )=490.182 E(ELEC)=-22986.774 | | E(HARM)=0.000 E(CDIH)=27.900 E(NCS )=0.000 E(NOE )=118.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=622.748 E(kin)=89.115 temperature=4.141 | | Etotal =627.571 grad(E)=0.663 E(BOND)=105.467 E(ANGL)=84.595 | | E(DIHE)=111.053 E(IMPR)=17.842 E(VDW )=128.128 E(ELEC)=446.069 | | E(HARM)=0.000 E(CDIH)=5.375 E(NCS )=0.000 E(NOE )=14.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 893950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 895916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 897790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2591.648 E(kin)=10775.400 temperature=500.755 | | Etotal =-13367.048 grad(E)=35.722 E(BOND)=3465.669 E(ANGL)=3147.499 | | E(DIHE)=2650.480 E(IMPR)=306.864 E(VDW )=488.265 E(ELEC)=-23553.571 | | E(HARM)=0.000 E(CDIH)=33.743 E(NCS )=0.000 E(NOE )=94.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2580.795 E(kin)=10752.023 temperature=499.669 | | Etotal =-13332.819 grad(E)=35.948 E(BOND)=3446.304 E(ANGL)=3176.812 | | E(DIHE)=2629.034 E(IMPR)=313.204 E(VDW )=406.144 E(ELEC)=-23437.288 | | E(HARM)=0.000 E(CDIH)=29.130 E(NCS )=0.000 E(NOE )=103.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.131 E(kin)=47.242 temperature=2.195 | | Etotal =53.792 grad(E)=0.185 E(BOND)=41.949 E(ANGL)=42.882 | | E(DIHE)=10.279 E(IMPR)=6.712 E(VDW )=29.959 E(ELEC)=66.235 | | E(HARM)=0.000 E(CDIH)=4.896 E(NCS )=0.000 E(NOE )=5.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1869.908 E(kin)=10775.550 temperature=500.762 | | Etotal =-12645.458 grad(E)=36.425 E(BOND)=3534.388 E(ANGL)=3201.706 | | E(DIHE)=2706.341 E(IMPR)=304.196 E(VDW )=483.718 E(ELEC)=-23021.429 | | E(HARM)=0.000 E(CDIH)=27.994 E(NCS )=0.000 E(NOE )=117.628 | | 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 650 steps ----------------------- | E(kin)+E(total)=632.625 E(kin)=86.881 temperature=4.038 | | Etotal =634.936 grad(E)=0.654 E(BOND)=105.117 E(ANGL)=82.456 | | E(DIHE)=109.042 E(IMPR)=17.438 E(VDW )=125.397 E(ELEC)=445.444 | | E(HARM)=0.000 E(CDIH)=5.350 E(NCS )=0.000 E(NOE )=14.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 903792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 907616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 909832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2648.776 E(kin)=10702.998 temperature=497.391 | | Etotal =-13351.775 grad(E)=35.943 E(BOND)=3437.976 E(ANGL)=3291.733 | | E(DIHE)=2631.965 E(IMPR)=314.369 E(VDW )=412.574 E(ELEC)=-23580.927 | | E(HARM)=0.000 E(CDIH)=26.682 E(NCS )=0.000 E(NOE )=113.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2638.418 E(kin)=10764.637 temperature=500.255 | | Etotal =-13403.055 grad(E)=35.927 E(BOND)=3436.440 E(ANGL)=3180.905 | | E(DIHE)=2633.481 E(IMPR)=307.500 E(VDW )=470.719 E(ELEC)=-23577.882 | | E(HARM)=0.000 E(CDIH)=30.958 E(NCS )=0.000 E(NOE )=114.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.578 E(kin)=55.684 temperature=2.588 | | Etotal =54.613 grad(E)=0.216 E(BOND)=45.558 E(ANGL)=55.867 | | E(DIHE)=7.144 E(IMPR)=6.235 E(VDW )=23.880 E(ELEC)=27.955 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=8.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1924.801 E(kin)=10774.771 temperature=500.726 | | Etotal =-12699.572 grad(E)=36.389 E(BOND)=3527.392 E(ANGL)=3200.220 | | E(DIHE)=2701.136 E(IMPR)=304.432 E(VDW )=482.789 E(ELEC)=-23061.175 | | E(HARM)=0.000 E(CDIH)=28.206 E(NCS )=0.000 E(NOE )=117.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=640.974 E(kin)=85.080 temperature=3.954 | | Etotal =642.362 grad(E)=0.646 E(BOND)=105.094 E(ANGL)=81.025 | | E(DIHE)=106.755 E(IMPR)=16.907 E(VDW )=121.051 E(ELEC)=452.593 | | E(HARM)=0.000 E(CDIH)=5.387 E(NCS )=0.000 E(NOE )=13.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 911656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 914876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2733.207 E(kin)=10768.588 temperature=500.439 | | Etotal =-13501.795 grad(E)=35.951 E(BOND)=3465.210 E(ANGL)=3202.377 | | E(DIHE)=2630.673 E(IMPR)=315.650 E(VDW )=425.736 E(ELEC)=-23663.481 | | E(HARM)=0.000 E(CDIH)=25.332 E(NCS )=0.000 E(NOE )=96.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2697.589 E(kin)=10773.068 temperature=500.647 | | Etotal =-13470.657 grad(E)=35.886 E(BOND)=3433.689 E(ANGL)=3182.303 | | E(DIHE)=2620.657 E(IMPR)=321.421 E(VDW )=399.279 E(ELEC)=-23566.317 | | E(HARM)=0.000 E(CDIH)=28.465 E(NCS )=0.000 E(NOE )=109.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.320 E(kin)=45.071 temperature=2.095 | | Etotal =60.479 grad(E)=0.181 E(BOND)=37.849 E(ANGL)=54.510 | | E(DIHE)=7.518 E(IMPR)=4.996 E(VDW )=48.622 E(ELEC)=67.270 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=10.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1976.320 E(kin)=10774.657 temperature=500.721 | | Etotal =-12750.977 grad(E)=36.356 E(BOND)=3521.145 E(ANGL)=3199.026 | | E(DIHE)=2695.771 E(IMPR)=305.565 E(VDW )=477.222 E(ELEC)=-23094.852 | | E(HARM)=0.000 E(CDIH)=28.223 E(NCS )=0.000 E(NOE )=116.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=648.670 E(kin)=83.016 temperature=3.858 | | Etotal =649.892 grad(E)=0.638 E(BOND)=104.644 E(ANGL)=79.658 | | E(DIHE)=105.089 E(IMPR)=16.924 E(VDW )=119.448 E(ELEC)=455.372 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=13.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 918612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2796.243 E(kin)=10814.072 temperature=502.552 | | Etotal =-13610.315 grad(E)=35.524 E(BOND)=3374.411 E(ANGL)=3131.742 | | E(DIHE)=2640.612 E(IMPR)=313.719 E(VDW )=444.123 E(ELEC)=-23643.807 | | E(HARM)=0.000 E(CDIH)=23.127 E(NCS )=0.000 E(NOE )=105.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2759.202 E(kin)=10766.749 temperature=500.353 | | Etotal =-13525.952 grad(E)=35.823 E(BOND)=3437.304 E(ANGL)=3182.579 | | E(DIHE)=2639.298 E(IMPR)=311.744 E(VDW )=422.914 E(ELEC)=-23644.028 | | E(HARM)=0.000 E(CDIH)=23.807 E(NCS )=0.000 E(NOE )=100.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.825 E(kin)=50.903 temperature=2.366 | | Etotal =62.362 grad(E)=0.314 E(BOND)=47.311 E(ANGL)=47.512 | | E(DIHE)=7.863 E(IMPR)=7.633 E(VDW )=25.522 E(ELEC)=30.707 | | E(HARM)=0.000 E(CDIH)=6.075 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-2025.250 E(kin)=10774.163 temperature=500.698 | | Etotal =-12799.413 grad(E)=36.322 E(BOND)=3515.905 E(ANGL)=3197.998 | | E(DIHE)=2692.242 E(IMPR)=305.951 E(VDW )=473.827 E(ELEC)=-23129.175 | | E(HARM)=0.000 E(CDIH)=27.947 E(NCS )=0.000 E(NOE )=115.892 | | 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 800 steps ----------------------- | E(kin)+E(total)=656.087 E(kin)=81.403 temperature=3.783 | | Etotal =656.808 grad(E)=0.636 E(BOND)=104.008 E(ANGL)=78.139 | | E(DIHE)=102.685 E(IMPR)=16.565 E(VDW )=116.575 E(ELEC)=460.580 | | E(HARM)=0.000 E(CDIH)=5.545 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 | ------------------------------------------------------------------------------- NBONDS: found 923466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2902.157 E(kin)=10825.937 temperature=503.104 | | Etotal =-13728.094 grad(E)=35.450 E(BOND)=3376.734 E(ANGL)=3148.860 | | E(DIHE)=2635.175 E(IMPR)=302.284 E(VDW )=315.706 E(ELEC)=-23662.836 | | E(HARM)=0.000 E(CDIH)=26.298 E(NCS )=0.000 E(NOE )=129.684 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2823.606 E(kin)=10772.997 temperature=500.644 | | Etotal =-13596.603 grad(E)=35.798 E(BOND)=3429.127 E(ANGL)=3163.487 | | E(DIHE)=2639.793 E(IMPR)=309.330 E(VDW )=365.373 E(ELEC)=-23642.875 | | E(HARM)=0.000 E(CDIH)=24.928 E(NCS )=0.000 E(NOE )=114.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.871 E(kin)=36.179 temperature=1.681 | | Etotal =56.538 grad(E)=0.190 E(BOND)=40.887 E(ANGL)=33.469 | | E(DIHE)=10.852 E(IMPR)=8.016 E(VDW )=41.059 E(ELEC)=36.606 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=12.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2072.213 E(kin)=10774.094 temperature=500.695 | | Etotal =-12846.307 grad(E)=36.291 E(BOND)=3510.800 E(ANGL)=3195.968 | | E(DIHE)=2689.156 E(IMPR)=306.150 E(VDW )=467.448 E(ELEC)=-23159.393 | | E(HARM)=0.000 E(CDIH)=27.770 E(NCS )=0.000 E(NOE )=115.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=663.686 E(kin)=79.459 temperature=3.693 | | Etotal =664.373 grad(E)=0.631 E(BOND)=103.425 E(ANGL)=76.671 | | E(DIHE)=100.415 E(IMPR)=16.207 E(VDW )=116.364 E(ELEC)=462.973 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=13.892 | | 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 926362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2760.753 E(kin)=10798.911 temperature=501.848 | | Etotal =-13559.664 grad(E)=35.927 E(BOND)=3457.733 E(ANGL)=3084.253 | | E(DIHE)=2604.011 E(IMPR)=298.128 E(VDW )=313.748 E(ELEC)=-23468.278 | | E(HARM)=0.000 E(CDIH)=35.731 E(NCS )=0.000 E(NOE )=115.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2845.436 E(kin)=10741.992 temperature=499.203 | | Etotal =-13587.428 grad(E)=35.845 E(BOND)=3433.990 E(ANGL)=3130.100 | | E(DIHE)=2606.299 E(IMPR)=306.396 E(VDW )=367.214 E(ELEC)=-23577.331 | | E(HARM)=0.000 E(CDIH)=24.787 E(NCS )=0.000 E(NOE )=121.117 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.599 E(kin)=62.756 temperature=2.916 | | Etotal =108.356 grad(E)=0.246 E(BOND)=50.037 E(ANGL)=50.058 | | E(DIHE)=7.075 E(IMPR)=10.470 E(VDW )=30.990 E(ELEC)=62.975 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=7.305 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2115.169 E(kin)=10772.311 temperature=500.612 | | Etotal =-12887.480 grad(E)=36.267 E(BOND)=3506.533 E(ANGL)=3192.309 | | E(DIHE)=2684.553 E(IMPR)=306.163 E(VDW )=461.879 E(ELEC)=-23182.612 | | E(HARM)=0.000 E(CDIH)=27.604 E(NCS )=0.000 E(NOE )=116.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=669.212 E(kin)=78.968 temperature=3.670 | | Etotal =668.088 grad(E)=0.624 E(BOND)=102.718 E(ANGL)=76.933 | | E(DIHE)=99.428 E(IMPR)=15.943 E(VDW )=115.624 E(ELEC)=460.240 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=13.664 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 929543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2994.335 E(kin)=10762.020 temperature=500.133 | | Etotal =-13756.355 grad(E)=35.425 E(BOND)=3320.473 E(ANGL)=3118.903 | | E(DIHE)=2621.629 E(IMPR)=307.428 E(VDW )=295.154 E(ELEC)=-23563.661 | | E(HARM)=0.000 E(CDIH)=27.548 E(NCS )=0.000 E(NOE )=116.170 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2876.817 E(kin)=10785.190 temperature=501.210 | | Etotal =-13662.007 grad(E)=35.817 E(BOND)=3410.723 E(ANGL)=3098.290 | | E(DIHE)=2602.572 E(IMPR)=305.483 E(VDW )=311.721 E(ELEC)=-23535.370 | | E(HARM)=0.000 E(CDIH)=33.092 E(NCS )=0.000 E(NOE )=111.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.446 E(kin)=50.642 temperature=2.353 | | Etotal =82.170 grad(E)=0.227 E(BOND)=45.173 E(ANGL)=43.368 | | E(DIHE)=7.833 E(IMPR)=10.409 E(VDW )=48.569 E(ELEC)=37.765 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=12.773 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-2155.256 E(kin)=10772.989 temperature=500.643 | | Etotal =-12928.245 grad(E)=36.243 E(BOND)=3501.490 E(ANGL)=3187.360 | | E(DIHE)=2680.238 E(IMPR)=306.128 E(VDW )=453.976 E(ELEC)=-23201.178 | | E(HARM)=0.000 E(CDIH)=27.893 E(NCS )=0.000 E(NOE )=115.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=673.384 E(kin)=77.788 temperature=3.615 | | Etotal =673.140 grad(E)=0.618 E(BOND)=102.766 E(ANGL)=78.402 | | E(DIHE)=98.509 E(IMPR)=15.701 E(VDW )=117.956 E(ELEC)=454.920 | | E(HARM)=0.000 E(CDIH)=5.845 E(NCS )=0.000 E(NOE )=13.657 | | 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 931225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2883.009 E(kin)=10725.675 temperature=498.444 | | Etotal =-13608.685 grad(E)=35.803 E(BOND)=3369.019 E(ANGL)=3130.343 | | E(DIHE)=2645.427 E(IMPR)=314.374 E(VDW )=256.459 E(ELEC)=-23461.268 | | E(HARM)=0.000 E(CDIH)=34.120 E(NCS )=0.000 E(NOE )=102.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2889.870 E(kin)=10745.876 temperature=499.383 | | Etotal =-13635.746 grad(E)=35.785 E(BOND)=3409.504 E(ANGL)=3149.230 | | E(DIHE)=2626.260 E(IMPR)=311.305 E(VDW )=270.684 E(ELEC)=-23542.919 | | E(HARM)=0.000 E(CDIH)=28.234 E(NCS )=0.000 E(NOE )=111.956 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.700 E(kin)=56.478 temperature=2.625 | | Etotal =56.454 grad(E)=0.233 E(BOND)=45.294 E(ANGL)=30.243 | | E(DIHE)=8.231 E(IMPR)=11.157 E(VDW )=17.659 E(ELEC)=50.128 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=15.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2191.987 E(kin)=10771.633 temperature=500.580 | | Etotal =-12963.620 grad(E)=36.220 E(BOND)=3496.891 E(ANGL)=3185.454 | | E(DIHE)=2677.539 E(IMPR)=306.386 E(VDW )=444.812 E(ELEC)=-23218.265 | | E(HARM)=0.000 E(CDIH)=27.910 E(NCS )=0.000 E(NOE )=115.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=675.632 E(kin)=77.089 temperature=3.583 | | Etotal =674.090 grad(E)=0.613 E(BOND)=102.651 E(ANGL)=77.165 | | E(DIHE)=96.750 E(IMPR)=15.546 E(VDW )=121.776 E(ELEC)=449.753 | | E(HARM)=0.000 E(CDIH)=5.829 E(NCS )=0.000 E(NOE )=13.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932949 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2848.276 E(kin)=10788.269 temperature=501.353 | | Etotal =-13636.545 grad(E)=35.963 E(BOND)=3348.872 E(ANGL)=3106.941 | | E(DIHE)=2622.425 E(IMPR)=314.731 E(VDW )=156.604 E(ELEC)=-23309.871 | | E(HARM)=0.000 E(CDIH)=22.807 E(NCS )=0.000 E(NOE )=100.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2834.438 E(kin)=10757.841 temperature=499.939 | | Etotal =-13592.279 grad(E)=35.797 E(BOND)=3408.390 E(ANGL)=3136.598 | | E(DIHE)=2638.413 E(IMPR)=307.914 E(VDW )=189.302 E(ELEC)=-23405.207 | | E(HARM)=0.000 E(CDIH)=27.207 E(NCS )=0.000 E(NOE )=105.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.619 E(kin)=60.544 temperature=2.814 | | Etotal =75.129 grad(E)=0.240 E(BOND)=46.201 E(ANGL)=48.095 | | E(DIHE)=11.927 E(IMPR)=7.447 E(VDW )=31.657 E(ELEC)=73.300 | | E(HARM)=0.000 E(CDIH)=6.617 E(NCS )=0.000 E(NOE )=12.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2222.580 E(kin)=10770.976 temperature=500.550 | | Etotal =-12993.556 grad(E)=36.200 E(BOND)=3492.677 E(ANGL)=3183.127 | | E(DIHE)=2675.676 E(IMPR)=306.459 E(VDW )=432.644 E(ELEC)=-23227.167 | | E(HARM)=0.000 E(CDIH)=27.876 E(NCS )=0.000 E(NOE )=115.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=673.488 E(kin)=76.439 temperature=3.552 | | Etotal =671.529 grad(E)=0.607 E(BOND)=102.432 E(ANGL)=76.741 | | E(DIHE)=94.821 E(IMPR)=15.262 E(VDW )=130.888 E(ELEC)=441.006 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=13.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 933010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2749.089 E(kin)=10634.804 temperature=494.221 | | Etotal =-13383.893 grad(E)=36.448 E(BOND)=3544.539 E(ANGL)=3228.698 | | E(DIHE)=2593.286 E(IMPR)=302.999 E(VDW )=345.384 E(ELEC)=-23515.568 | | E(HARM)=0.000 E(CDIH)=29.454 E(NCS )=0.000 E(NOE )=87.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2826.390 E(kin)=10744.377 temperature=499.314 | | Etotal =-13570.766 grad(E)=35.853 E(BOND)=3412.941 E(ANGL)=3167.512 | | E(DIHE)=2607.945 E(IMPR)=296.723 E(VDW )=271.629 E(ELEC)=-23456.510 | | E(HARM)=0.000 E(CDIH)=26.626 E(NCS )=0.000 E(NOE )=102.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.097 E(kin)=48.177 temperature=2.239 | | Etotal =77.669 grad(E)=0.248 E(BOND)=50.704 E(ANGL)=46.946 | | E(DIHE)=9.452 E(IMPR)=12.334 E(VDW )=54.321 E(ELEC)=61.493 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=6.056 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-2250.026 E(kin)=10769.767 temperature=500.493 | | Etotal =-13019.793 grad(E)=36.184 E(BOND)=3489.052 E(ANGL)=3182.418 | | E(DIHE)=2672.598 E(IMPR)=306.017 E(VDW )=425.326 E(ELEC)=-23237.592 | | E(HARM)=0.000 E(CDIH)=27.820 E(NCS )=0.000 E(NOE )=114.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=670.019 E(kin)=75.588 temperature=3.513 | | Etotal =667.221 grad(E)=0.600 E(BOND)=102.020 E(ANGL)=75.712 | | E(DIHE)=93.731 E(IMPR)=15.276 E(VDW )=132.710 E(ELEC)=433.705 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=13.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 932456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2898.926 E(kin)=10743.678 temperature=499.281 | | Etotal =-13642.604 grad(E)=35.913 E(BOND)=3476.042 E(ANGL)=3172.188 | | E(DIHE)=2601.444 E(IMPR)=309.094 E(VDW )=217.007 E(ELEC)=-23550.325 | | E(HARM)=0.000 E(CDIH)=23.358 E(NCS )=0.000 E(NOE )=108.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2799.971 E(kin)=10780.071 temperature=500.972 | | Etotal =-13580.042 grad(E)=35.879 E(BOND)=3423.743 E(ANGL)=3149.721 | | E(DIHE)=2603.427 E(IMPR)=308.561 E(VDW )=283.070 E(ELEC)=-23487.366 | | E(HARM)=0.000 E(CDIH)=29.229 E(NCS )=0.000 E(NOE )=109.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.518 E(kin)=49.229 temperature=2.288 | | Etotal =76.144 grad(E)=0.270 E(BOND)=48.888 E(ANGL)=45.911 | | E(DIHE)=13.519 E(IMPR)=6.434 E(VDW )=43.585 E(ELEC)=47.823 | | E(HARM)=0.000 E(CDIH)=5.610 E(NCS )=0.000 E(NOE )=10.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2273.936 E(kin)=10770.215 temperature=500.514 | | Etotal =-13044.152 grad(E)=36.171 E(BOND)=3486.213 E(ANGL)=3180.996 | | E(DIHE)=2669.590 E(IMPR)=306.127 E(VDW )=419.141 E(ELEC)=-23248.451 | | E(HARM)=0.000 E(CDIH)=27.881 E(NCS )=0.000 E(NOE )=114.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=664.906 E(kin)=74.666 temperature=3.470 | | Etotal =662.671 grad(E)=0.593 E(BOND)=101.178 E(ANGL)=74.961 | | E(DIHE)=92.792 E(IMPR)=15.010 E(VDW )=133.306 E(ELEC)=427.336 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=13.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 931438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2901.146 E(kin)=10738.812 temperature=499.055 | | Etotal =-13639.958 grad(E)=35.883 E(BOND)=3431.730 E(ANGL)=3172.051 | | E(DIHE)=2613.699 E(IMPR)=312.123 E(VDW )=303.250 E(ELEC)=-23611.414 | | E(HARM)=0.000 E(CDIH)=23.849 E(NCS )=0.000 E(NOE )=114.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2870.338 E(kin)=10759.088 temperature=499.997 | | Etotal =-13629.425 grad(E)=35.815 E(BOND)=3413.005 E(ANGL)=3178.370 | | E(DIHE)=2618.345 E(IMPR)=318.155 E(VDW )=316.409 E(ELEC)=-23612.123 | | E(HARM)=0.000 E(CDIH)=27.751 E(NCS )=0.000 E(NOE )=110.663 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.775 E(kin)=68.311 temperature=3.175 | | Etotal =75.509 grad(E)=0.265 E(BOND)=55.827 E(ANGL)=45.695 | | E(DIHE)=9.972 E(IMPR)=6.553 E(VDW )=57.628 E(ELEC)=99.081 | | E(HARM)=0.000 E(CDIH)=6.768 E(NCS )=0.000 E(NOE )=6.064 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2298.786 E(kin)=10769.752 temperature=500.493 | | Etotal =-13068.538 grad(E)=36.156 E(BOND)=3483.163 E(ANGL)=3180.886 | | E(DIHE)=2667.455 E(IMPR)=306.628 E(VDW )=414.860 E(ELEC)=-23263.604 | | E(HARM)=0.000 E(CDIH)=27.875 E(NCS )=0.000 E(NOE )=114.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=661.782 E(kin)=74.445 temperature=3.460 | | Etotal =659.357 grad(E)=0.587 E(BOND)=100.768 E(ANGL)=73.975 | | E(DIHE)=91.436 E(IMPR)=14.949 E(VDW )=132.627 E(ELEC)=425.085 | | E(HARM)=0.000 E(CDIH)=5.868 E(NCS )=0.000 E(NOE )=13.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 930230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2859.524 E(kin)=10805.791 temperature=502.168 | | Etotal =-13665.315 grad(E)=35.519 E(BOND)=3401.127 E(ANGL)=3133.810 | | E(DIHE)=2602.788 E(IMPR)=305.031 E(VDW )=151.319 E(ELEC)=-23377.013 | | E(HARM)=0.000 E(CDIH)=26.646 E(NCS )=0.000 E(NOE )=90.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2872.002 E(kin)=10754.170 temperature=499.769 | | Etotal =-13626.171 grad(E)=35.835 E(BOND)=3410.910 E(ANGL)=3137.969 | | E(DIHE)=2611.635 E(IMPR)=315.075 E(VDW )=255.336 E(ELEC)=-23486.427 | | E(HARM)=0.000 E(CDIH)=24.104 E(NCS )=0.000 E(NOE )=105.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.017 E(kin)=46.407 temperature=2.157 | | Etotal =53.389 grad(E)=0.256 E(BOND)=47.756 E(ANGL)=49.639 | | E(DIHE)=7.810 E(IMPR)=4.404 E(VDW )=70.385 E(ELEC)=86.561 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=11.083 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2321.715 E(kin)=10769.128 temperature=500.464 | | Etotal =-13090.843 grad(E)=36.143 E(BOND)=3480.272 E(ANGL)=3179.170 | | E(DIHE)=2665.222 E(IMPR)=306.966 E(VDW )=408.479 E(ELEC)=-23272.517 | | E(HARM)=0.000 E(CDIH)=27.725 E(NCS )=0.000 E(NOE )=113.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=658.093 E(kin)=73.592 temperature=3.420 | | Etotal =655.299 grad(E)=0.581 E(BOND)=100.199 E(ANGL)=73.639 | | E(DIHE)=90.268 E(IMPR)=14.766 E(VDW )=134.394 E(ELEC)=419.136 | | E(HARM)=0.000 E(CDIH)=5.897 E(NCS )=0.000 E(NOE )=13.645 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 928351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2831.666 E(kin)=10759.567 temperature=500.019 | | Etotal =-13591.233 grad(E)=35.680 E(BOND)=3414.437 E(ANGL)=3194.048 | | E(DIHE)=2598.452 E(IMPR)=311.966 E(VDW )=299.278 E(ELEC)=-23549.294 | | E(HARM)=0.000 E(CDIH)=28.243 E(NCS )=0.000 E(NOE )=111.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2849.946 E(kin)=10754.892 temperature=499.802 | | Etotal =-13604.838 grad(E)=35.866 E(BOND)=3416.847 E(ANGL)=3165.873 | | E(DIHE)=2603.400 E(IMPR)=304.416 E(VDW )=247.906 E(ELEC)=-23468.947 | | E(HARM)=0.000 E(CDIH)=23.426 E(NCS )=0.000 E(NOE )=102.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.781 E(kin)=49.869 temperature=2.318 | | Etotal =53.808 grad(E)=0.251 E(BOND)=50.374 E(ANGL)=47.891 | | E(DIHE)=5.210 E(IMPR)=11.211 E(VDW )=41.076 E(ELEC)=69.029 | | E(HARM)=0.000 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=8.862 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2342.032 E(kin)=10768.581 temperature=500.438 | | Etotal =-13110.612 grad(E)=36.133 E(BOND)=3477.833 E(ANGL)=3178.658 | | E(DIHE)=2662.844 E(IMPR)=306.868 E(VDW )=402.303 E(ELEC)=-23280.072 | | E(HARM)=0.000 E(CDIH)=27.559 E(NCS )=0.000 E(NOE )=113.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=653.272 E(kin)=72.874 temperature=3.387 | | Etotal =650.217 grad(E)=0.574 E(BOND)=99.499 E(ANGL)=72.862 | | E(DIHE)=89.316 E(IMPR)=14.654 E(VDW )=135.593 E(ELEC)=412.951 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=13.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 926523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2797.773 E(kin)=10772.807 temperature=500.635 | | Etotal =-13570.580 grad(E)=35.499 E(BOND)=3381.885 E(ANGL)=3194.225 | | E(DIHE)=2578.908 E(IMPR)=296.534 E(VDW )=141.327 E(ELEC)=-23315.378 | | E(HARM)=0.000 E(CDIH)=40.994 E(NCS )=0.000 E(NOE )=110.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2796.220 E(kin)=10754.229 temperature=499.771 | | Etotal =-13550.448 grad(E)=35.952 E(BOND)=3428.074 E(ANGL)=3202.692 | | E(DIHE)=2575.285 E(IMPR)=299.455 E(VDW )=215.958 E(ELEC)=-23415.568 | | E(HARM)=0.000 E(CDIH)=28.289 E(NCS )=0.000 E(NOE )=115.366 | | 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)=14.791 E(kin)=53.547 temperature=2.488 | | Etotal =53.576 grad(E)=0.262 E(BOND)=62.427 E(ANGL)=41.539 | | E(DIHE)=9.935 E(IMPR)=10.647 E(VDW )=52.376 E(ELEC)=77.335 | | E(HARM)=0.000 E(CDIH)=7.435 E(NCS )=0.000 E(NOE )=6.260 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2358.853 E(kin)=10768.049 temperature=500.414 | | Etotal =-13126.903 grad(E)=36.126 E(BOND)=3475.990 E(ANGL)=3179.548 | | E(DIHE)=2659.601 E(IMPR)=306.594 E(VDW )=395.402 E(ELEC)=-23285.091 | | E(HARM)=0.000 E(CDIH)=27.586 E(NCS )=0.000 E(NOE )=113.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=646.780 E(kin)=72.302 temperature=3.360 | | Etotal =643.529 grad(E)=0.567 E(BOND)=98.823 E(ANGL)=72.089 | | E(DIHE)=89.213 E(IMPR)=14.592 E(VDW )=138.002 E(ELEC)=406.312 | | E(HARM)=0.000 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=13.479 | | 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 923742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2852.418 E(kin)=10786.216 temperature=501.258 | | Etotal =-13638.634 grad(E)=35.698 E(BOND)=3410.328 E(ANGL)=3102.136 | | E(DIHE)=2574.972 E(IMPR)=292.583 E(VDW )=238.578 E(ELEC)=-23405.455 | | E(HARM)=0.000 E(CDIH)=35.528 E(NCS )=0.000 E(NOE )=112.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2805.724 E(kin)=10767.959 temperature=500.409 | | Etotal =-13573.684 grad(E)=35.977 E(BOND)=3434.363 E(ANGL)=3178.708 | | E(DIHE)=2571.213 E(IMPR)=287.351 E(VDW )=165.141 E(ELEC)=-23346.074 | | E(HARM)=0.000 E(CDIH)=28.117 E(NCS )=0.000 E(NOE )=107.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.111 E(kin)=57.379 temperature=2.667 | | Etotal =66.200 grad(E)=0.350 E(BOND)=63.419 E(ANGL)=53.051 | | E(DIHE)=10.677 E(IMPR)=9.846 E(VDW )=30.758 E(ELEC)=58.825 | | E(HARM)=0.000 E(CDIH)=5.351 E(NCS )=0.000 E(NOE )=8.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2374.813 E(kin)=10768.046 temperature=500.413 | | Etotal =-13142.859 grad(E)=36.121 E(BOND)=3474.503 E(ANGL)=3179.518 | | E(DIHE)=2656.445 E(IMPR)=305.906 E(VDW )=387.178 E(ELEC)=-23287.269 | | E(HARM)=0.000 E(CDIH)=27.605 E(NCS )=0.000 E(NOE )=113.253 | | 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 1400 steps ----------------------- | E(kin)+E(total)=640.535 E(kin)=71.822 temperature=3.338 | | Etotal =637.472 grad(E)=0.561 E(BOND)=98.084 E(ANGL)=71.496 | | E(DIHE)=89.150 E(IMPR)=14.884 E(VDW )=142.211 E(ELEC)=399.305 | | E(HARM)=0.000 E(CDIH)=5.958 E(NCS )=0.000 E(NOE )=13.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2751.016 E(kin)=10782.516 temperature=501.086 | | Etotal =-13533.532 grad(E)=35.681 E(BOND)=3455.888 E(ANGL)=3108.575 | | E(DIHE)=2599.621 E(IMPR)=308.541 E(VDW )=184.435 E(ELEC)=-23288.527 | | E(HARM)=0.000 E(CDIH)=32.221 E(NCS )=0.000 E(NOE )=65.714 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2789.423 E(kin)=10745.361 temperature=499.359 | | Etotal =-13534.784 grad(E)=35.985 E(BOND)=3428.428 E(ANGL)=3146.185 | | E(DIHE)=2581.962 E(IMPR)=304.428 E(VDW )=219.370 E(ELEC)=-23340.944 | | E(HARM)=0.000 E(CDIH)=25.256 E(NCS )=0.000 E(NOE )=100.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.645 E(kin)=72.091 temperature=3.350 | | Etotal =88.352 grad(E)=0.410 E(BOND)=59.099 E(ANGL)=53.242 | | E(DIHE)=14.183 E(IMPR)=10.899 E(VDW )=19.178 E(ELEC)=56.029 | | E(HARM)=0.000 E(CDIH)=6.829 E(NCS )=0.000 E(NOE )=17.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2389.110 E(kin)=10767.264 temperature=500.377 | | Etotal =-13156.374 grad(E)=36.116 E(BOND)=3472.915 E(ANGL)=3178.369 | | E(DIHE)=2653.876 E(IMPR)=305.855 E(VDW )=381.391 E(ELEC)=-23289.119 | | E(HARM)=0.000 E(CDIH)=27.524 E(NCS )=0.000 E(NOE )=112.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=634.000 E(kin)=71.951 temperature=3.344 | | Etotal =630.667 grad(E)=0.557 E(BOND)=97.365 E(ANGL)=71.205 | | E(DIHE)=88.687 E(IMPR)=14.767 E(VDW )=143.097 E(ELEC)=392.621 | | E(HARM)=0.000 E(CDIH)=6.005 E(NCS )=0.000 E(NOE )=13.748 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 920724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2694.111 E(kin)=10683.129 temperature=496.467 | | Etotal =-13377.240 grad(E)=36.120 E(BOND)=3481.899 E(ANGL)=3176.297 | | E(DIHE)=2617.464 E(IMPR)=295.616 E(VDW )=145.422 E(ELEC)=-23218.111 | | E(HARM)=0.000 E(CDIH)=21.768 E(NCS )=0.000 E(NOE )=102.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2711.255 E(kin)=10751.672 temperature=499.653 | | Etotal =-13462.927 grad(E)=35.989 E(BOND)=3426.387 E(ANGL)=3157.036 | | E(DIHE)=2608.026 E(IMPR)=308.740 E(VDW )=156.737 E(ELEC)=-23251.764 | | E(HARM)=0.000 E(CDIH)=29.313 E(NCS )=0.000 E(NOE )=102.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.867 E(kin)=64.826 temperature=3.013 | | Etotal =69.353 grad(E)=0.308 E(BOND)=52.262 E(ANGL)=52.614 | | E(DIHE)=9.408 E(IMPR)=12.163 E(VDW )=26.828 E(ELEC)=46.984 | | E(HARM)=0.000 E(CDIH)=5.411 E(NCS )=0.000 E(NOE )=13.966 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2399.848 E(kin)=10766.744 temperature=500.353 | | Etotal =-13166.592 grad(E)=36.112 E(BOND)=3471.364 E(ANGL)=3177.658 | | E(DIHE)=2652.348 E(IMPR)=305.952 E(VDW )=373.903 E(ELEC)=-23287.874 | | E(HARM)=0.000 E(CDIH)=27.584 E(NCS )=0.000 E(NOE )=112.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=626.041 E(kin)=71.779 temperature=3.336 | | Etotal =622.632 grad(E)=0.551 E(BOND)=96.564 E(ANGL)=70.768 | | E(DIHE)=87.601 E(IMPR)=14.697 E(VDW )=146.440 E(ELEC)=386.175 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=13.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 920230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2712.712 E(kin)=10823.471 temperature=502.989 | | Etotal =-13536.183 grad(E)=36.157 E(BOND)=3471.232 E(ANGL)=3177.824 | | E(DIHE)=2636.786 E(IMPR)=291.573 E(VDW )=168.706 E(ELEC)=-23403.293 | | E(HARM)=0.000 E(CDIH)=32.445 E(NCS )=0.000 E(NOE )=88.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2624.244 E(kin)=10766.579 temperature=500.345 | | Etotal =-13390.823 grad(E)=36.076 E(BOND)=3449.714 E(ANGL)=3152.641 | | E(DIHE)=2624.368 E(IMPR)=290.843 E(VDW )=164.448 E(ELEC)=-23206.211 | | E(HARM)=0.000 E(CDIH)=26.552 E(NCS )=0.000 E(NOE )=106.822 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.323 E(kin)=55.701 temperature=2.589 | | Etotal =77.482 grad(E)=0.237 E(BOND)=48.031 E(ANGL)=49.285 | | E(DIHE)=16.064 E(IMPR)=4.362 E(VDW )=21.766 E(ELEC)=113.571 | | E(HARM)=0.000 E(CDIH)=6.651 E(NCS )=0.000 E(NOE )=7.242 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2407.087 E(kin)=10766.739 temperature=500.353 | | Etotal =-13173.825 grad(E)=36.110 E(BOND)=3470.665 E(ANGL)=3176.851 | | E(DIHE)=2651.445 E(IMPR)=305.464 E(VDW )=367.146 E(ELEC)=-23285.240 | | E(HARM)=0.000 E(CDIH)=27.550 E(NCS )=0.000 E(NOE )=112.292 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=617.192 E(kin)=71.317 temperature=3.314 | | Etotal =613.945 grad(E)=0.544 E(BOND)=95.462 E(ANGL)=70.317 | | E(DIHE)=86.366 E(IMPR)=14.723 E(VDW )=148.787 E(ELEC)=380.716 | | E(HARM)=0.000 E(CDIH)=6.020 E(NCS )=0.000 E(NOE )=13.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 918570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2749.207 E(kin)=10752.098 temperature=499.672 | | Etotal =-13501.305 grad(E)=35.931 E(BOND)=3432.554 E(ANGL)=3236.616 | | E(DIHE)=2614.500 E(IMPR)=296.499 E(VDW )=143.055 E(ELEC)=-23360.162 | | E(HARM)=0.000 E(CDIH)=21.195 E(NCS )=0.000 E(NOE )=114.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2784.616 E(kin)=10760.801 temperature=500.077 | | Etotal =-13545.417 grad(E)=35.991 E(BOND)=3429.130 E(ANGL)=3149.381 | | E(DIHE)=2629.274 E(IMPR)=305.584 E(VDW )=184.762 E(ELEC)=-23375.921 | | E(HARM)=0.000 E(CDIH)=26.031 E(NCS )=0.000 E(NOE )=106.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.956 E(kin)=55.964 temperature=2.601 | | Etotal =55.351 grad(E)=0.223 E(BOND)=50.343 E(ANGL)=40.991 | | E(DIHE)=6.922 E(IMPR)=7.528 E(VDW )=46.027 E(ELEC)=53.518 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=7.278 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2418.884 E(kin)=10766.553 temperature=500.344 | | Etotal =-13185.438 grad(E)=36.107 E(BOND)=3469.367 E(ANGL)=3175.992 | | E(DIHE)=2650.753 E(IMPR)=305.468 E(VDW )=361.447 E(ELEC)=-23288.074 | | E(HARM)=0.000 E(CDIH)=27.503 E(NCS )=0.000 E(NOE )=112.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=611.025 E(kin)=70.895 temperature=3.295 | | Etotal =607.804 grad(E)=0.537 E(BOND)=94.655 E(ANGL)=69.752 | | E(DIHE)=85.102 E(IMPR)=14.552 E(VDW )=150.064 E(ELEC)=375.171 | | E(HARM)=0.000 E(CDIH)=6.023 E(NCS )=0.000 E(NOE )=13.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 918077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2698.604 E(kin)=10771.342 temperature=500.567 | | Etotal =-13469.945 grad(E)=35.842 E(BOND)=3428.426 E(ANGL)=3181.239 | | E(DIHE)=2610.859 E(IMPR)=311.142 E(VDW )=168.384 E(ELEC)=-23312.686 | | E(HARM)=0.000 E(CDIH)=23.733 E(NCS )=0.000 E(NOE )=118.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2685.919 E(kin)=10753.809 temperature=499.752 | | Etotal =-13439.728 grad(E)=36.009 E(BOND)=3431.988 E(ANGL)=3203.886 | | E(DIHE)=2617.499 E(IMPR)=303.215 E(VDW )=121.135 E(ELEC)=-23246.065 | | E(HARM)=0.000 E(CDIH)=25.053 E(NCS )=0.000 E(NOE )=103.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.241 E(kin)=56.316 temperature=2.617 | | Etotal =59.121 grad(E)=0.291 E(BOND)=60.166 E(ANGL)=62.169 | | E(DIHE)=9.757 E(IMPR)=4.214 E(VDW )=59.588 E(ELEC)=88.516 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=10.424 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-2426.976 E(kin)=10766.167 temperature=500.326 | | Etotal =-13193.143 grad(E)=36.104 E(BOND)=3468.235 E(ANGL)=3176.838 | | E(DIHE)=2649.745 E(IMPR)=305.400 E(VDW )=354.165 E(ELEC)=-23286.801 | | E(HARM)=0.000 E(CDIH)=27.429 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=603.455 E(kin)=70.531 temperature=3.278 | | Etotal =600.197 grad(E)=0.532 E(BOND)=94.015 E(ANGL)=69.698 | | E(DIHE)=84.014 E(IMPR)=14.354 E(VDW )=153.757 E(ELEC)=369.835 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=13.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 917050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917287 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2701.746 E(kin)=10834.841 temperature=503.518 | | Etotal =-13536.587 grad(E)=35.833 E(BOND)=3395.970 E(ANGL)=3095.974 | | E(DIHE)=2582.807 E(IMPR)=283.426 E(VDW )=136.319 E(ELEC)=-23166.287 | | E(HARM)=0.000 E(CDIH)=27.852 E(NCS )=0.000 E(NOE )=107.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2710.872 E(kin)=10760.867 temperature=500.080 | | Etotal =-13471.740 grad(E)=36.014 E(BOND)=3436.375 E(ANGL)=3163.156 | | E(DIHE)=2581.689 E(IMPR)=305.031 E(VDW )=141.213 E(ELEC)=-23240.645 | | E(HARM)=0.000 E(CDIH)=23.349 E(NCS )=0.000 E(NOE )=118.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.904 E(kin)=46.090 temperature=2.142 | | Etotal =45.741 grad(E)=0.161 E(BOND)=48.310 E(ANGL)=49.449 | | E(DIHE)=16.315 E(IMPR)=10.645 E(VDW )=53.402 E(ELEC)=99.332 | | E(HARM)=0.000 E(CDIH)=4.577 E(NCS )=0.000 E(NOE )=8.725 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2435.326 E(kin)=10766.011 temperature=500.319 | | Etotal =-13201.337 grad(E)=36.101 E(BOND)=3467.298 E(ANGL)=3176.435 | | E(DIHE)=2647.743 E(IMPR)=305.389 E(VDW )=347.901 E(ELEC)=-23285.443 | | E(HARM)=0.000 E(CDIH)=27.309 E(NCS )=0.000 E(NOE )=112.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=596.452 E(kin)=69.940 temperature=3.250 | | Etotal =593.228 grad(E)=0.525 E(BOND)=93.148 E(ANGL)=69.226 | | E(DIHE)=83.611 E(IMPR)=14.259 E(VDW )=155.963 E(ELEC)=364.837 | | E(HARM)=0.000 E(CDIH)=6.001 E(NCS )=0.000 E(NOE )=13.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 917538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2619.208 E(kin)=10663.408 temperature=495.551 | | Etotal =-13282.616 grad(E)=35.898 E(BOND)=3454.057 E(ANGL)=3127.572 | | E(DIHE)=2597.529 E(IMPR)=303.868 E(VDW )=203.875 E(ELEC)=-23134.489 | | E(HARM)=0.000 E(CDIH)=28.784 E(NCS )=0.000 E(NOE )=136.189 | | 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)=-2678.129 E(kin)=10744.149 temperature=499.303 | | Etotal =-13422.278 grad(E)=36.011 E(BOND)=3439.411 E(ANGL)=3174.926 | | E(DIHE)=2603.684 E(IMPR)=307.679 E(VDW )=166.991 E(ELEC)=-23267.880 | | E(HARM)=0.000 E(CDIH)=29.298 E(NCS )=0.000 E(NOE )=123.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.524 E(kin)=63.084 temperature=2.932 | | Etotal =68.260 grad(E)=0.196 E(BOND)=49.042 E(ANGL)=46.342 | | E(DIHE)=15.630 E(IMPR)=8.568 E(VDW )=23.652 E(ELEC)=50.188 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=15.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2442.263 E(kin)=10765.386 temperature=500.290 | | Etotal =-13207.650 grad(E)=36.099 E(BOND)=3466.501 E(ANGL)=3176.392 | | E(DIHE)=2646.484 E(IMPR)=305.454 E(VDW )=342.733 E(ELEC)=-23284.941 | | E(HARM)=0.000 E(CDIH)=27.366 E(NCS )=0.000 E(NOE )=112.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=589.277 E(kin)=69.849 temperature=3.246 | | Etotal =585.963 grad(E)=0.518 E(BOND)=92.298 E(ANGL)=68.678 | | E(DIHE)=82.776 E(IMPR)=14.133 E(VDW )=156.696 E(ELEC)=359.699 | | E(HARM)=0.000 E(CDIH)=5.997 E(NCS )=0.000 E(NOE )=13.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 918346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2594.490 E(kin)=10757.921 temperature=499.943 | | Etotal =-13352.411 grad(E)=36.162 E(BOND)=3420.719 E(ANGL)=3113.102 | | E(DIHE)=2602.222 E(IMPR)=297.404 E(VDW )=66.900 E(ELEC)=-22994.887 | | E(HARM)=0.000 E(CDIH)=32.344 E(NCS )=0.000 E(NOE )=109.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2598.707 E(kin)=10760.596 temperature=500.067 | | Etotal =-13359.304 grad(E)=36.069 E(BOND)=3440.538 E(ANGL)=3145.404 | | E(DIHE)=2584.435 E(IMPR)=305.720 E(VDW )=138.287 E(ELEC)=-23103.338 | | E(HARM)=0.000 E(CDIH)=29.597 E(NCS )=0.000 E(NOE )=100.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.058 E(kin)=50.232 temperature=2.334 | | Etotal =52.657 grad(E)=0.263 E(BOND)=52.539 E(ANGL)=42.917 | | E(DIHE)=7.827 E(IMPR)=4.751 E(VDW )=33.679 E(ELEC)=43.078 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=9.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2446.609 E(kin)=10765.253 temperature=500.284 | | Etotal =-13211.863 grad(E)=36.098 E(BOND)=3465.780 E(ANGL)=3175.531 | | E(DIHE)=2644.761 E(IMPR)=305.462 E(VDW )=337.053 E(ELEC)=-23279.897 | | E(HARM)=0.000 E(CDIH)=27.428 E(NCS )=0.000 E(NOE )=112.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=581.609 E(kin)=69.383 temperature=3.224 | | Etotal =578.371 grad(E)=0.513 E(BOND)=91.527 E(ANGL)=68.285 | | E(DIHE)=82.263 E(IMPR)=13.958 E(VDW )=158.215 E(ELEC)=355.994 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=13.796 | | 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 918903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 919935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2625.892 E(kin)=10704.147 temperature=497.444 | | Etotal =-13330.039 grad(E)=36.109 E(BOND)=3492.142 E(ANGL)=3142.555 | | E(DIHE)=2582.228 E(IMPR)=298.114 E(VDW )=123.462 E(ELEC)=-23105.892 | | E(HARM)=0.000 E(CDIH)=25.851 E(NCS )=0.000 E(NOE )=111.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2632.808 E(kin)=10761.586 temperature=500.113 | | Etotal =-13394.394 grad(E)=36.019 E(BOND)=3446.783 E(ANGL)=3163.847 | | E(DIHE)=2599.125 E(IMPR)=302.577 E(VDW )=71.696 E(ELEC)=-23120.828 | | E(HARM)=0.000 E(CDIH)=27.369 E(NCS )=0.000 E(NOE )=115.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.609 E(kin)=65.241 temperature=3.032 | | Etotal =80.659 grad(E)=0.246 E(BOND)=46.063 E(ANGL)=49.573 | | E(DIHE)=8.473 E(IMPR)=5.399 E(VDW )=21.125 E(ELEC)=64.862 | | E(HARM)=0.000 E(CDIH)=5.791 E(NCS )=0.000 E(NOE )=12.319 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2451.642 E(kin)=10765.154 temperature=500.279 | | Etotal =-13216.796 grad(E)=36.096 E(BOND)=3465.266 E(ANGL)=3175.216 | | E(DIHE)=2643.527 E(IMPR)=305.384 E(VDW )=329.882 E(ELEC)=-23275.598 | | E(HARM)=0.000 E(CDIH)=27.426 E(NCS )=0.000 E(NOE )=112.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=574.563 E(kin)=69.277 temperature=3.219 | | Etotal =571.423 grad(E)=0.508 E(BOND)=90.651 E(ANGL)=67.873 | | E(DIHE)=81.492 E(IMPR)=13.805 E(VDW )=161.923 E(ELEC)=352.258 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=13.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 920442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 920885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2490.109 E(kin)=10718.101 temperature=498.092 | | Etotal =-13208.210 grad(E)=36.239 E(BOND)=3459.121 E(ANGL)=3229.103 | | E(DIHE)=2564.765 E(IMPR)=311.299 E(VDW )=91.973 E(ELEC)=-23003.499 | | E(HARM)=0.000 E(CDIH)=25.168 E(NCS )=0.000 E(NOE )=113.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2583.405 E(kin)=10743.590 temperature=499.277 | | Etotal =-13326.995 grad(E)=35.977 E(BOND)=3442.806 E(ANGL)=3174.163 | | E(DIHE)=2567.826 E(IMPR)=295.742 E(VDW )=94.090 E(ELEC)=-23043.932 | | E(HARM)=0.000 E(CDIH)=28.769 E(NCS )=0.000 E(NOE )=113.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.434 E(kin)=53.613 temperature=2.492 | | Etotal =79.412 grad(E)=0.186 E(BOND)=49.697 E(ANGL)=51.356 | | E(DIHE)=5.896 E(IMPR)=5.182 E(VDW )=39.542 E(ELEC)=84.876 | | E(HARM)=0.000 E(CDIH)=8.552 E(NCS )=0.000 E(NOE )=6.383 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2455.109 E(kin)=10764.587 temperature=500.253 | | Etotal =-13219.696 grad(E)=36.092 E(BOND)=3464.675 E(ANGL)=3175.188 | | E(DIHE)=2641.535 E(IMPR)=305.130 E(VDW )=323.677 E(ELEC)=-23269.501 | | E(HARM)=0.000 E(CDIH)=27.461 E(NCS )=0.000 E(NOE )=112.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=567.416 E(kin)=68.997 temperature=3.206 | | Etotal =564.277 grad(E)=0.502 E(BOND)=89.885 E(ANGL)=67.491 | | E(DIHE)=81.327 E(IMPR)=13.735 E(VDW )=164.301 E(ELEC)=349.835 | | E(HARM)=0.000 E(CDIH)=6.067 E(NCS )=0.000 E(NOE )=13.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2608.375 E(kin)=10776.827 temperature=500.822 | | Etotal =-13385.202 grad(E)=36.023 E(BOND)=3474.088 E(ANGL)=3076.951 | | E(DIHE)=2589.079 E(IMPR)=313.962 E(VDW )=56.636 E(ELEC)=-23034.102 | | E(HARM)=0.000 E(CDIH)=28.694 E(NCS )=0.000 E(NOE )=109.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2546.693 E(kin)=10774.436 temperature=500.710 | | Etotal =-13321.129 grad(E)=36.009 E(BOND)=3454.515 E(ANGL)=3173.822 | | E(DIHE)=2571.741 E(IMPR)=303.049 E(VDW )=53.443 E(ELEC)=-23021.854 | | E(HARM)=0.000 E(CDIH)=27.406 E(NCS )=0.000 E(NOE )=116.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.455 E(kin)=44.722 temperature=2.078 | | Etotal =55.611 grad(E)=0.200 E(BOND)=57.148 E(ANGL)=50.345 | | E(DIHE)=6.858 E(IMPR)=8.631 E(VDW )=25.092 E(ELEC)=40.378 | | E(HARM)=0.000 E(CDIH)=5.487 E(NCS )=0.000 E(NOE )=6.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2457.457 E(kin)=10764.839 temperature=500.264 | | Etotal =-13222.297 grad(E)=36.090 E(BOND)=3464.415 E(ANGL)=3175.153 | | E(DIHE)=2639.746 E(IMPR)=305.077 E(VDW )=316.748 E(ELEC)=-23263.151 | | E(HARM)=0.000 E(CDIH)=27.460 E(NCS )=0.000 E(NOE )=112.257 | | 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 1950 steps ----------------------- | E(kin)+E(total)=560.310 E(kin)=68.500 temperature=3.183 | | Etotal =557.297 grad(E)=0.497 E(BOND)=89.210 E(ANGL)=67.106 | | E(DIHE)=81.039 E(IMPR)=13.632 E(VDW )=167.760 E(ELEC)=347.593 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=13.512 | | 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 926403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928465 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2651.843 E(kin)=10785.429 temperature=501.221 | | Etotal =-13437.272 grad(E)=35.666 E(BOND)=3479.913 E(ANGL)=3089.961 | | E(DIHE)=2586.453 E(IMPR)=299.291 E(VDW )=144.393 E(ELEC)=-23167.491 | | E(HARM)=0.000 E(CDIH)=31.988 E(NCS )=0.000 E(NOE )=98.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2670.278 E(kin)=10763.793 temperature=500.216 | | Etotal =-13434.072 grad(E)=35.897 E(BOND)=3431.892 E(ANGL)=3119.480 | | E(DIHE)=2593.570 E(IMPR)=302.534 E(VDW )=96.718 E(ELEC)=-23105.307 | | E(HARM)=0.000 E(CDIH)=28.710 E(NCS )=0.000 E(NOE )=98.332 | | 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)=34.419 E(kin)=54.504 temperature=2.533 | | Etotal =56.803 grad(E)=0.162 E(BOND)=52.844 E(ANGL)=52.567 | | E(DIHE)=10.454 E(IMPR)=12.044 E(VDW )=27.127 E(ELEC)=47.608 | | E(HARM)=0.000 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=5.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2462.778 E(kin)=10764.813 temperature=500.263 | | Etotal =-13227.591 grad(E)=36.086 E(BOND)=3463.602 E(ANGL)=3173.761 | | E(DIHE)=2638.591 E(IMPR)=305.013 E(VDW )=311.247 E(ELEC)=-23259.205 | | E(HARM)=0.000 E(CDIH)=27.491 E(NCS )=0.000 E(NOE )=111.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=554.285 E(kin)=68.185 temperature=3.169 | | Etotal =551.352 grad(E)=0.493 E(BOND)=88.629 E(ANGL)=67.345 | | E(DIHE)=80.361 E(IMPR)=13.600 E(VDW )=169.228 E(ELEC)=344.186 | | E(HARM)=0.000 E(CDIH)=6.114 E(NCS )=0.000 E(NOE )=13.548 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7219 SELRPN: 0 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.06338 -0.02526 -0.01630 ang. mom. [amu A/ps] :-534362.27017-396781.21269-142323.09555 kin. ener. [Kcal/mol] : 2.12281 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 20743 exclusions, 7575 interactions(1-4) and 13168 GB exclusions NBONDS: found 928851 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)=-827.963 E(kin)=10758.423 temperature=499.966 | | Etotal =-11586.386 grad(E)=35.069 E(BOND)=3401.930 E(ANGL)=3174.812 | | E(DIHE)=4310.754 E(IMPR)=419.008 E(VDW )=144.393 E(ELEC)=-23167.491 | | E(HARM)=0.000 E(CDIH)=31.988 E(NCS )=0.000 E(NOE )=98.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 928502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1009.763 E(kin)=10843.645 temperature=503.927 | | Etotal =-11853.408 grad(E)=35.614 E(BOND)=3448.707 E(ANGL)=3054.516 | | E(DIHE)=4119.570 E(IMPR)=364.244 E(VDW )=171.957 E(ELEC)=-23144.614 | | E(HARM)=0.000 E(CDIH)=29.479 E(NCS )=0.000 E(NOE )=102.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-794.655 E(kin)=10786.240 temperature=501.259 | | Etotal =-11580.895 grad(E)=36.076 E(BOND)=3477.597 E(ANGL)=3216.608 | | E(DIHE)=4179.185 E(IMPR)=383.955 E(VDW )=168.836 E(ELEC)=-23143.627 | | E(HARM)=0.000 E(CDIH)=28.984 E(NCS )=0.000 E(NOE )=107.567 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.378 E(kin)=93.739 temperature=4.356 | | Etotal =149.356 grad(E)=0.437 E(BOND)=61.091 E(ANGL)=77.888 | | E(DIHE)=45.704 E(IMPR)=21.627 E(VDW )=17.297 E(ELEC)=40.186 | | E(HARM)=0.000 E(CDIH)=6.305 E(NCS )=0.000 E(NOE )=5.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 927056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1011.955 E(kin)=10783.311 temperature=501.123 | | Etotal =-11795.265 grad(E)=35.716 E(BOND)=3410.437 E(ANGL)=3250.005 | | E(DIHE)=4060.878 E(IMPR)=354.216 E(VDW )=94.436 E(ELEC)=-23109.880 | | E(HARM)=0.000 E(CDIH)=31.688 E(NCS )=0.000 E(NOE )=112.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1022.596 E(kin)=10758.626 temperature=499.976 | | Etotal =-11781.222 grad(E)=35.837 E(BOND)=3446.496 E(ANGL)=3179.732 | | E(DIHE)=4091.700 E(IMPR)=364.481 E(VDW )=128.662 E(ELEC)=-23146.594 | | E(HARM)=0.000 E(CDIH)=29.390 E(NCS )=0.000 E(NOE )=124.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.174 E(kin)=47.437 temperature=2.205 | | Etotal =50.379 grad(E)=0.281 E(BOND)=38.950 E(ANGL)=56.537 | | E(DIHE)=16.073 E(IMPR)=6.890 E(VDW )=21.524 E(ELEC)=27.829 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=11.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-908.626 E(kin)=10772.433 temperature=500.617 | | Etotal =-11681.059 grad(E)=35.956 E(BOND)=3462.046 E(ANGL)=3198.170 | | E(DIHE)=4135.442 E(IMPR)=374.218 E(VDW )=148.749 E(ELEC)=-23145.110 | | E(HARM)=0.000 E(CDIH)=29.187 E(NCS )=0.000 E(NOE )=116.239 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.295 E(kin)=75.559 temperature=3.511 | | Etotal =149.851 grad(E)=0.386 E(BOND)=53.539 E(ANGL)=70.509 | | E(DIHE)=55.561 E(IMPR)=18.773 E(VDW )=28.013 E(ELEC)=34.596 | | E(HARM)=0.000 E(CDIH)=7.197 E(NCS )=0.000 E(NOE )=12.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 924934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1116.250 E(kin)=10747.104 temperature=499.440 | | Etotal =-11863.354 grad(E)=35.908 E(BOND)=3407.181 E(ANGL)=3237.639 | | E(DIHE)=4088.502 E(IMPR)=365.684 E(VDW )=126.590 E(ELEC)=-23224.595 | | E(HARM)=0.000 E(CDIH)=25.184 E(NCS )=0.000 E(NOE )=110.461 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1064.514 E(kin)=10772.238 temperature=500.608 | | Etotal =-11836.752 grad(E)=35.783 E(BOND)=3432.343 E(ANGL)=3220.049 | | E(DIHE)=4077.314 E(IMPR)=359.485 E(VDW )=116.662 E(ELEC)=-23191.499 | | E(HARM)=0.000 E(CDIH)=25.929 E(NCS )=0.000 E(NOE )=122.965 | | 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)=49.779 E(kin)=48.171 temperature=2.239 | | Etotal =69.033 grad(E)=0.278 E(BOND)=42.491 E(ANGL)=39.575 | | E(DIHE)=12.902 E(IMPR)=8.349 E(VDW )=15.586 E(ELEC)=37.907 | | E(HARM)=0.000 E(CDIH)=7.193 E(NCS )=0.000 E(NOE )=11.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-960.588 E(kin)=10772.368 temperature=500.614 | | Etotal =-11732.956 grad(E)=35.899 E(BOND)=3452.145 E(ANGL)=3205.463 | | E(DIHE)=4116.066 E(IMPR)=369.307 E(VDW )=138.054 E(ELEC)=-23160.573 | | E(HARM)=0.000 E(CDIH)=28.101 E(NCS )=0.000 E(NOE )=118.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.111 E(kin)=67.673 temperature=3.145 | | Etotal =148.140 grad(E)=0.363 E(BOND)=52.047 E(ANGL)=62.791 | | E(DIHE)=53.520 E(IMPR)=17.505 E(VDW )=28.860 E(ELEC)=41.894 | | E(HARM)=0.000 E(CDIH)=7.357 E(NCS )=0.000 E(NOE )=12.520 | | 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 923736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921861 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-976.206 E(kin)=10931.729 temperature=508.020 | | Etotal =-11907.935 grad(E)=35.320 E(BOND)=3299.228 E(ANGL)=3208.063 | | E(DIHE)=4052.692 E(IMPR)=365.796 E(VDW )=205.565 E(ELEC)=-23195.112 | | E(HARM)=0.000 E(CDIH)=34.139 E(NCS )=0.000 E(NOE )=121.693 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1015.032 E(kin)=10744.756 temperature=499.331 | | Etotal =-11759.787 grad(E)=35.827 E(BOND)=3438.028 E(ANGL)=3238.123 | | E(DIHE)=4081.133 E(IMPR)=363.728 E(VDW )=236.447 E(ELEC)=-23256.803 | | E(HARM)=0.000 E(CDIH)=24.204 E(NCS )=0.000 E(NOE )=115.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.792 E(kin)=55.735 temperature=2.590 | | Etotal =63.568 grad(E)=0.195 E(BOND)=45.959 E(ANGL)=37.444 | | E(DIHE)=20.475 E(IMPR)=9.335 E(VDW )=33.162 E(ELEC)=27.422 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=11.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-974.199 E(kin)=10765.465 temperature=500.294 | | Etotal =-11739.664 grad(E)=35.881 E(BOND)=3448.616 E(ANGL)=3213.628 | | E(DIHE)=4107.333 E(IMPR)=367.912 E(VDW )=162.652 E(ELEC)=-23184.630 | | E(HARM)=0.000 E(CDIH)=27.127 E(NCS )=0.000 E(NOE )=117.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.479 E(kin)=65.987 temperature=3.067 | | Etotal =132.681 grad(E)=0.331 E(BOND)=50.961 E(ANGL)=59.225 | | E(DIHE)=49.818 E(IMPR)=16.045 E(VDW )=52.104 E(ELEC)=56.926 | | E(HARM)=0.000 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=12.401 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : -0.01998 0.02234 0.04932 ang. mom. [amu A/ps] : -3702.32640 -93584.62897 -83642.85944 kin. ener. [Kcal/mol] : 1.43672 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-1545.608 E(kin)=10198.858 temperature=473.962 | | Etotal =-11744.465 grad(E)=34.778 E(BOND)=3228.250 E(ANGL)=3296.192 | | E(DIHE)=4052.692 E(IMPR)=512.115 E(VDW )=205.565 E(ELEC)=-23195.112 | | E(HARM)=0.000 E(CDIH)=34.139 E(NCS )=0.000 E(NOE )=121.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 922084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2044.043 E(kin)=10216.426 temperature=474.779 | | Etotal =-12260.469 grad(E)=34.885 E(BOND)=3291.357 E(ANGL)=3100.229 | | E(DIHE)=4087.857 E(IMPR)=414.075 E(VDW )=119.464 E(ELEC)=-23392.187 | | E(HARM)=0.000 E(CDIH)=14.020 E(NCS )=0.000 E(NOE )=104.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1773.490 E(kin)=10284.443 temperature=477.939 | | Etotal =-12057.932 grad(E)=35.054 E(BOND)=3304.789 E(ANGL)=3133.836 | | E(DIHE)=4098.736 E(IMPR)=437.624 E(VDW )=186.785 E(ELEC)=-23356.311 | | E(HARM)=0.000 E(CDIH)=27.024 E(NCS )=0.000 E(NOE )=109.586 | | 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)=179.780 E(kin)=69.852 temperature=3.246 | | Etotal =192.155 grad(E)=0.282 E(BOND)=50.042 E(ANGL)=77.339 | | E(DIHE)=19.906 E(IMPR)=21.437 E(VDW )=29.279 E(ELEC)=69.204 | | E(HARM)=0.000 E(CDIH)=5.945 E(NCS )=0.000 E(NOE )=7.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 921964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2023.006 E(kin)=10255.769 temperature=476.607 | | Etotal =-12278.775 grad(E)=35.122 E(BOND)=3300.233 E(ANGL)=3091.370 | | E(DIHE)=4083.176 E(IMPR)=425.085 E(VDW )=116.983 E(ELEC)=-23451.677 | | E(HARM)=0.000 E(CDIH)=21.913 E(NCS )=0.000 E(NOE )=134.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2050.303 E(kin)=10220.360 temperature=474.961 | | Etotal =-12270.663 grad(E)=34.804 E(BOND)=3281.566 E(ANGL)=3119.141 | | E(DIHE)=4068.526 E(IMPR)=415.680 E(VDW )=140.081 E(ELEC)=-23438.399 | | E(HARM)=0.000 E(CDIH)=23.819 E(NCS )=0.000 E(NOE )=118.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.798 E(kin)=49.279 temperature=2.290 | | Etotal =52.648 grad(E)=0.212 E(BOND)=51.145 E(ANGL)=42.532 | | E(DIHE)=10.330 E(IMPR)=8.071 E(VDW )=45.791 E(ELEC)=38.401 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=10.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1911.896 E(kin)=10252.401 temperature=476.450 | | Etotal =-12164.297 grad(E)=34.929 E(BOND)=3293.177 E(ANGL)=3126.488 | | E(DIHE)=4083.631 E(IMPR)=426.652 E(VDW )=163.433 E(ELEC)=-23397.355 | | E(HARM)=0.000 E(CDIH)=25.421 E(NCS )=0.000 E(NOE )=114.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=188.744 E(kin)=68.414 temperature=3.179 | | Etotal =176.526 grad(E)=0.279 E(BOND)=51.912 E(ANGL)=62.842 | | E(DIHE)=21.901 E(IMPR)=19.563 E(VDW )=44.971 E(ELEC)=69.401 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=9.893 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 922741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 922740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 924435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2057.309 E(kin)=10212.871 temperature=474.613 | | Etotal =-12270.180 grad(E)=34.851 E(BOND)=3234.246 E(ANGL)=3116.802 | | E(DIHE)=4092.093 E(IMPR)=413.891 E(VDW )=142.478 E(ELEC)=-23394.143 | | E(HARM)=0.000 E(CDIH)=22.836 E(NCS )=0.000 E(NOE )=101.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2082.332 E(kin)=10223.599 temperature=475.112 | | Etotal =-12305.931 grad(E)=34.790 E(BOND)=3265.518 E(ANGL)=3074.168 | | E(DIHE)=4073.931 E(IMPR)=414.213 E(VDW )=150.066 E(ELEC)=-23428.353 | | E(HARM)=0.000 E(CDIH)=22.785 E(NCS )=0.000 E(NOE )=121.742 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.775 E(kin)=47.717 temperature=2.217 | | Etotal =49.562 grad(E)=0.227 E(BOND)=54.113 E(ANGL)=37.744 | | E(DIHE)=14.079 E(IMPR)=9.297 E(VDW )=51.408 E(ELEC)=34.900 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=9.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1968.708 E(kin)=10242.801 temperature=476.004 | | Etotal =-12211.509 grad(E)=34.883 E(BOND)=3283.958 E(ANGL)=3109.048 | | E(DIHE)=4080.397 E(IMPR)=422.505 E(VDW )=158.977 E(ELEC)=-23407.688 | | E(HARM)=0.000 E(CDIH)=24.543 E(NCS )=0.000 E(NOE )=116.751 | | 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 150 steps ----------------------- | E(kin)+E(total)=174.249 E(kin)=63.747 temperature=2.962 | | Etotal =161.402 grad(E)=0.270 E(BOND)=54.246 E(ANGL)=60.958 | | E(DIHE)=20.168 E(IMPR)=17.842 E(VDW )=47.633 E(ELEC)=61.892 | | E(HARM)=0.000 E(CDIH)=5.143 E(NCS )=0.000 E(NOE )=10.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 924963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2080.642 E(kin)=10273.963 temperature=477.452 | | Etotal =-12354.605 grad(E)=34.577 E(BOND)=3200.528 E(ANGL)=3043.749 | | E(DIHE)=4111.638 E(IMPR)=402.670 E(VDW )=197.996 E(ELEC)=-23438.868 | | E(HARM)=0.000 E(CDIH)=20.809 E(NCS )=0.000 E(NOE )=106.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2073.636 E(kin)=10224.914 temperature=475.173 | | Etotal =-12298.549 grad(E)=34.750 E(BOND)=3282.448 E(ANGL)=3039.570 | | E(DIHE)=4098.547 E(IMPR)=406.448 E(VDW )=271.389 E(ELEC)=-23526.868 | | E(HARM)=0.000 E(CDIH)=23.936 E(NCS )=0.000 E(NOE )=105.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.778 E(kin)=45.868 temperature=2.132 | | Etotal =49.413 grad(E)=0.160 E(BOND)=37.303 E(ANGL)=41.115 | | E(DIHE)=11.147 E(IMPR)=15.479 E(VDW )=70.516 E(ELEC)=85.751 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=8.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1994.940 E(kin)=10238.329 temperature=475.796 | | Etotal =-12233.269 grad(E)=34.850 E(BOND)=3283.580 E(ANGL)=3091.679 | | E(DIHE)=4084.935 E(IMPR)=418.491 E(VDW )=187.080 E(ELEC)=-23437.483 | | E(HARM)=0.000 E(CDIH)=24.391 E(NCS )=0.000 E(NOE )=114.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.122 E(kin)=60.280 temperature=2.801 | | Etotal =146.864 grad(E)=0.254 E(BOND)=50.550 E(ANGL)=64.146 | | E(DIHE)=19.947 E(IMPR)=18.628 E(VDW )=72.898 E(ELEC)=85.875 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=11.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.02334 -0.04286 -0.02766 ang. mom. [amu A/ps] : 661556.47217 276111.31590 585506.08383 kin. ener. [Kcal/mol] : 1.35734 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-2346.729 E(kin)=9827.545 temperature=456.706 | | Etotal =-12174.274 grad(E)=34.159 E(BOND)=3135.572 E(ANGL)=3127.967 | | E(DIHE)=4111.638 E(IMPR)=563.738 E(VDW )=197.996 E(ELEC)=-23438.868 | | E(HARM)=0.000 E(CDIH)=20.809 E(NCS )=0.000 E(NOE )=106.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 926745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2957.411 E(kin)=9730.026 temperature=452.175 | | Etotal =-12687.437 grad(E)=33.874 E(BOND)=3090.412 E(ANGL)=2963.348 | | E(DIHE)=4100.414 E(IMPR)=442.545 E(VDW )=157.926 E(ELEC)=-23579.918 | | E(HARM)=0.000 E(CDIH)=26.243 E(NCS )=0.000 E(NOE )=111.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2794.234 E(kin)=9757.258 temperature=453.440 | | Etotal =-12551.492 grad(E)=34.027 E(BOND)=3181.370 E(ANGL)=2915.947 | | E(DIHE)=4115.981 E(IMPR)=476.441 E(VDW )=192.611 E(ELEC)=-23565.205 | | E(HARM)=0.000 E(CDIH)=25.017 E(NCS )=0.000 E(NOE )=106.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=207.042 E(kin)=88.053 temperature=4.092 | | Etotal =167.254 grad(E)=0.322 E(BOND)=63.719 E(ANGL)=70.237 | | E(DIHE)=11.378 E(IMPR)=38.258 E(VDW )=37.081 E(ELEC)=63.409 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=3.298 | | 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 927268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 927692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 928133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3068.166 E(kin)=9676.968 temperature=449.709 | | Etotal =-12745.134 grad(E)=33.730 E(BOND)=3202.119 E(ANGL)=2872.215 | | E(DIHE)=4053.516 E(IMPR)=446.704 E(VDW )=206.935 E(ELEC)=-23668.329 | | E(HARM)=0.000 E(CDIH)=12.294 E(NCS )=0.000 E(NOE )=129.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3073.275 E(kin)=9695.728 temperature=450.581 | | Etotal =-12769.003 grad(E)=33.762 E(BOND)=3143.644 E(ANGL)=2877.261 | | E(DIHE)=4076.997 E(IMPR)=451.918 E(VDW )=141.229 E(ELEC)=-23608.744 | | E(HARM)=0.000 E(CDIH)=20.701 E(NCS )=0.000 E(NOE )=127.993 | | 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)=40.926 E(kin)=48.306 temperature=2.245 | | Etotal =45.452 grad(E)=0.160 E(BOND)=37.688 E(ANGL)=23.458 | | E(DIHE)=17.854 E(IMPR)=7.733 E(VDW )=34.695 E(ELEC)=23.322 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=7.684 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2933.754 E(kin)=9726.493 temperature=452.010 | | Etotal =-12660.247 grad(E)=33.894 E(BOND)=3162.507 E(ANGL)=2896.604 | | E(DIHE)=4096.489 E(IMPR)=464.179 E(VDW )=166.920 E(ELEC)=-23586.975 | | E(HARM)=0.000 E(CDIH)=22.859 E(NCS )=0.000 E(NOE )=117.169 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.295 E(kin)=77.394 temperature=3.597 | | Etotal =163.853 grad(E)=0.287 E(BOND)=55.642 E(ANGL)=55.821 | | E(DIHE)=24.578 E(IMPR)=30.201 E(VDW )=44.152 E(ELEC)=52.500 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=12.334 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 928700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3080.494 E(kin)=9715.266 temperature=451.489 | | Etotal =-12795.760 grad(E)=33.637 E(BOND)=3172.353 E(ANGL)=2922.539 | | E(DIHE)=4091.568 E(IMPR)=428.537 E(VDW )=74.360 E(ELEC)=-23624.642 | | E(HARM)=0.000 E(CDIH)=22.226 E(NCS )=0.000 E(NOE )=117.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3099.799 E(kin)=9685.908 temperature=450.124 | | Etotal =-12785.707 grad(E)=33.711 E(BOND)=3137.201 E(ANGL)=2927.500 | | E(DIHE)=4083.788 E(IMPR)=444.424 E(VDW )=124.717 E(ELEC)=-23632.287 | | E(HARM)=0.000 E(CDIH)=20.736 E(NCS )=0.000 E(NOE )=108.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.374 E(kin)=37.390 temperature=1.738 | | Etotal =37.554 grad(E)=0.149 E(BOND)=37.956 E(ANGL)=32.429 | | E(DIHE)=12.348 E(IMPR)=12.880 E(VDW )=37.172 E(ELEC)=37.512 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2989.103 E(kin)=9712.965 temperature=451.382 | | Etotal =-12702.067 grad(E)=33.833 E(BOND)=3154.072 E(ANGL)=2906.902 | | E(DIHE)=4092.255 E(IMPR)=457.594 E(VDW )=152.853 E(ELEC)=-23602.079 | | E(HARM)=0.000 E(CDIH)=22.151 E(NCS )=0.000 E(NOE )=114.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.531 E(kin)=69.464 temperature=3.228 | | Etotal =147.873 grad(E)=0.264 E(BOND)=51.832 E(ANGL)=51.381 | | E(DIHE)=22.122 E(IMPR)=27.388 E(VDW )=46.432 E(ELEC)=52.562 | | E(HARM)=0.000 E(CDIH)=5.226 E(NCS )=0.000 E(NOE )=11.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 930592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 931762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3199.081 E(kin)=9692.267 temperature=450.420 | | Etotal =-12891.348 grad(E)=33.699 E(BOND)=3131.066 E(ANGL)=2901.492 | | E(DIHE)=4066.879 E(IMPR)=428.170 E(VDW )=193.933 E(ELEC)=-23757.566 | | E(HARM)=0.000 E(CDIH)=25.681 E(NCS )=0.000 E(NOE )=118.996 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3183.586 E(kin)=9697.010 temperature=450.640 | | Etotal =-12880.597 grad(E)=33.624 E(BOND)=3128.079 E(ANGL)=2880.693 | | E(DIHE)=4088.322 E(IMPR)=442.493 E(VDW )=152.861 E(ELEC)=-23715.613 | | E(HARM)=0.000 E(CDIH)=21.507 E(NCS )=0.000 E(NOE )=121.061 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.534 E(kin)=59.189 temperature=2.751 | | Etotal =64.402 grad(E)=0.281 E(BOND)=44.926 E(ANGL)=41.004 | | E(DIHE)=14.147 E(IMPR)=9.130 E(VDW )=33.370 E(ELEC)=46.567 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=12.520 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3037.723 E(kin)=9708.976 temperature=451.196 | | Etotal =-12746.700 grad(E)=33.781 E(BOND)=3147.573 E(ANGL)=2900.350 | | E(DIHE)=4091.272 E(IMPR)=453.819 E(VDW )=152.855 E(ELEC)=-23630.462 | | E(HARM)=0.000 E(CDIH)=21.990 E(NCS )=0.000 E(NOE )=115.903 | | 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 200 steps ----------------------- | E(kin)+E(total)=182.132 E(kin)=67.398 temperature=3.132 | | Etotal =153.012 grad(E)=0.283 E(BOND)=51.441 E(ANGL)=50.290 | | E(DIHE)=20.493 E(IMPR)=25.023 E(VDW )=43.536 E(ELEC)=70.930 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=12.204 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : -0.02917 0.03021 -0.01663 ang. mom. [amu A/ps] : -1768.63646-242326.62541 214832.88293 kin. ener. [Kcal/mol] : 0.88002 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-3548.284 E(kin)=9151.564 temperature=425.292 | | Etotal =-12699.848 grad(E)=33.342 E(BOND)=3066.041 E(ANGL)=2986.749 | | E(DIHE)=4066.879 E(IMPR)=599.438 E(VDW )=193.933 E(ELEC)=-23757.566 | | E(HARM)=0.000 E(CDIH)=25.681 E(NCS )=0.000 E(NOE )=118.996 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 932530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933035 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4269.662 E(kin)=9176.537 temperature=426.453 | | Etotal =-13446.199 grad(E)=32.691 E(BOND)=3048.852 E(ANGL)=2706.200 | | E(DIHE)=4084.623 E(IMPR)=472.830 E(VDW )=102.092 E(ELEC)=-24002.322 | | E(HARM)=0.000 E(CDIH)=21.030 E(NCS )=0.000 E(NOE )=120.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3912.227 E(kin)=9234.554 temperature=429.149 | | Etotal =-13146.781 grad(E)=32.937 E(BOND)=3054.600 E(ANGL)=2792.193 | | E(DIHE)=4082.386 E(IMPR)=514.495 E(VDW )=97.762 E(ELEC)=-23822.118 | | E(HARM)=0.000 E(CDIH)=22.378 E(NCS )=0.000 E(NOE )=111.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=232.370 E(kin)=47.612 temperature=2.213 | | Etotal =232.279 grad(E)=0.261 E(BOND)=47.746 E(ANGL)=73.120 | | E(DIHE)=14.392 E(IMPR)=36.677 E(VDW )=43.149 E(ELEC)=83.558 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=7.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 933916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 935195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4378.012 E(kin)=9195.774 temperature=427.347 | | Etotal =-13573.786 grad(E)=32.419 E(BOND)=3010.378 E(ANGL)=2689.678 | | E(DIHE)=4062.452 E(IMPR)=473.206 E(VDW )=302.651 E(ELEC)=-24251.265 | | E(HARM)=0.000 E(CDIH)=17.194 E(NCS )=0.000 E(NOE )=121.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4382.848 E(kin)=9158.279 temperature=425.604 | | Etotal =-13541.127 grad(E)=32.578 E(BOND)=3009.061 E(ANGL)=2748.966 | | E(DIHE)=4077.036 E(IMPR)=474.006 E(VDW )=212.653 E(ELEC)=-24191.947 | | E(HARM)=0.000 E(CDIH)=20.493 E(NCS )=0.000 E(NOE )=108.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.279 E(kin)=56.392 temperature=2.621 | | Etotal =67.991 grad(E)=0.141 E(BOND)=39.664 E(ANGL)=30.477 | | E(DIHE)=9.830 E(IMPR)=15.865 E(VDW )=69.273 E(ELEC)=96.009 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=6.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4147.538 E(kin)=9196.417 temperature=427.377 | | Etotal =-13343.954 grad(E)=32.757 E(BOND)=3031.831 E(ANGL)=2770.580 | | E(DIHE)=4079.711 E(IMPR)=494.251 E(VDW )=155.207 E(ELEC)=-24007.032 | | E(HARM)=0.000 E(CDIH)=21.435 E(NCS )=0.000 E(NOE )=110.064 | | 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 100 steps ----------------------- | E(kin)+E(total)=290.044 E(kin)=64.637 temperature=3.004 | | Etotal =261.085 grad(E)=0.276 E(BOND)=49.446 E(ANGL)=60.041 | | E(DIHE)=12.611 E(IMPR)=34.761 E(VDW )=81.427 E(ELEC)=205.653 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 935854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4627.687 E(kin)=9130.196 temperature=424.299 | | Etotal =-13757.883 grad(E)=32.340 E(BOND)=3014.302 E(ANGL)=2724.650 | | E(DIHE)=4068.859 E(IMPR)=469.721 E(VDW )=325.083 E(ELEC)=-24492.061 | | E(HARM)=0.000 E(CDIH)=18.703 E(NCS )=0.000 E(NOE )=112.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4473.147 E(kin)=9175.365 temperature=426.398 | | Etotal =-13648.512 grad(E)=32.469 E(BOND)=2995.353 E(ANGL)=2721.925 | | E(DIHE)=4066.222 E(IMPR)=469.153 E(VDW )=315.125 E(ELEC)=-24364.310 | | E(HARM)=0.000 E(CDIH)=22.173 E(NCS )=0.000 E(NOE )=125.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.867 E(kin)=53.926 temperature=2.506 | | Etotal =103.579 grad(E)=0.164 E(BOND)=42.710 E(ANGL)=44.642 | | E(DIHE)=11.587 E(IMPR)=11.245 E(VDW )=52.068 E(ELEC)=107.593 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=5.941 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4256.074 E(kin)=9189.400 temperature=427.050 | | Etotal =-13445.474 grad(E)=32.661 E(BOND)=3019.671 E(ANGL)=2754.361 | | E(DIHE)=4075.215 E(IMPR)=485.885 E(VDW )=208.513 E(ELEC)=-24126.125 | | E(HARM)=0.000 E(CDIH)=21.681 E(NCS )=0.000 E(NOE )=115.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=286.144 E(kin)=62.073 temperature=2.885 | | Etotal =263.879 grad(E)=0.280 E(BOND)=50.336 E(ANGL)=59.947 | | E(DIHE)=13.828 E(IMPR)=31.427 E(VDW )=104.914 E(ELEC)=245.805 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=10.154 | | 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 938100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 939952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4730.805 E(kin)=9174.908 temperature=426.377 | | Etotal =-13905.713 grad(E)=32.047 E(BOND)=2924.217 E(ANGL)=2677.213 | | E(DIHE)=4057.987 E(IMPR)=509.737 E(VDW )=400.105 E(ELEC)=-24615.564 | | E(HARM)=0.000 E(CDIH)=19.567 E(NCS )=0.000 E(NOE )=121.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4707.624 E(kin)=9158.023 temperature=425.592 | | Etotal =-13865.647 grad(E)=32.211 E(BOND)=2975.593 E(ANGL)=2692.188 | | E(DIHE)=4075.064 E(IMPR)=493.067 E(VDW )=386.093 E(ELEC)=-24613.583 | | E(HARM)=0.000 E(CDIH)=20.183 E(NCS )=0.000 E(NOE )=105.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.405 E(kin)=44.254 temperature=2.057 | | Etotal =45.938 grad(E)=0.186 E(BOND)=42.384 E(ANGL)=39.414 | | E(DIHE)=6.277 E(IMPR)=11.824 E(VDW )=28.471 E(ELEC)=41.316 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=7.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4368.961 E(kin)=9181.555 temperature=426.686 | | Etotal =-13550.517 grad(E)=32.549 E(BOND)=3008.652 E(ANGL)=2738.818 | | E(DIHE)=4075.177 E(IMPR)=487.680 E(VDW )=252.908 E(ELEC)=-24247.989 | | E(HARM)=0.000 E(CDIH)=21.307 E(NCS )=0.000 E(NOE )=112.931 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=316.073 E(kin)=59.699 temperature=2.774 | | Etotal =293.008 grad(E)=0.325 E(BOND)=52.093 E(ANGL)=61.712 | | E(DIHE)=12.380 E(IMPR)=28.024 E(VDW )=119.877 E(ELEC)=300.491 | | E(HARM)=0.000 E(CDIH)=4.364 E(NCS )=0.000 E(NOE )=10.460 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.04800 0.04276 -0.02513 ang. mom. [amu A/ps] :-313943.06577 262639.80250 163407.06193 kin. ener. [Kcal/mol] : 2.05477 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-5113.252 E(kin)=8569.053 temperature=398.222 | | Etotal =-13682.305 grad(E)=31.786 E(BOND)=2863.329 E(ANGL)=2757.615 | | E(DIHE)=4057.987 E(IMPR)=713.632 E(VDW )=400.105 E(ELEC)=-24615.564 | | E(HARM)=0.000 E(CDIH)=19.567 E(NCS )=0.000 E(NOE )=121.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 941822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942144 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5647.315 E(kin)=8643.784 temperature=401.695 | | Etotal =-14291.099 grad(E)=31.369 E(BOND)=2803.427 E(ANGL)=2592.134 | | E(DIHE)=4091.673 E(IMPR)=489.559 E(VDW )=326.928 E(ELEC)=-24704.801 | | E(HARM)=0.000 E(CDIH)=22.015 E(NCS )=0.000 E(NOE )=87.966 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5456.156 E(kin)=8674.413 temperature=403.118 | | Etotal =-14130.569 grad(E)=31.568 E(BOND)=2886.674 E(ANGL)=2588.735 | | E(DIHE)=4067.992 E(IMPR)=541.112 E(VDW )=364.905 E(ELEC)=-24699.202 | | E(HARM)=0.000 E(CDIH)=21.576 E(NCS )=0.000 E(NOE )=97.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=200.592 E(kin)=75.795 temperature=3.522 | | Etotal =180.836 grad(E)=0.204 E(BOND)=46.918 E(ANGL)=53.979 | | E(DIHE)=13.820 E(IMPR)=58.600 E(VDW )=23.270 E(ELEC)=46.925 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=14.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 942311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5804.704 E(kin)=8701.167 temperature=404.361 | | Etotal =-14505.871 grad(E)=30.964 E(BOND)=2805.729 E(ANGL)=2478.487 | | E(DIHE)=4086.913 E(IMPR)=486.526 E(VDW )=387.288 E(ELEC)=-24894.922 | | E(HARM)=0.000 E(CDIH)=12.451 E(NCS )=0.000 E(NOE )=131.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5734.687 E(kin)=8627.564 temperature=400.941 | | Etotal =-14362.251 grad(E)=31.338 E(BOND)=2865.025 E(ANGL)=2545.610 | | E(DIHE)=4087.148 E(IMPR)=481.604 E(VDW )=410.149 E(ELEC)=-24874.752 | | E(HARM)=0.000 E(CDIH)=16.828 E(NCS )=0.000 E(NOE )=106.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.711 E(kin)=47.545 temperature=2.210 | | Etotal =61.663 grad(E)=0.224 E(BOND)=40.564 E(ANGL)=36.470 | | E(DIHE)=7.482 E(IMPR)=7.800 E(VDW )=29.501 E(ELEC)=53.495 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=11.016 | | 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)=-5595.422 E(kin)=8650.988 temperature=402.029 | | Etotal =-14246.410 grad(E)=31.453 E(BOND)=2875.850 E(ANGL)=2567.172 | | E(DIHE)=4077.570 E(IMPR)=511.358 E(VDW )=387.527 E(ELEC)=-24786.977 | | E(HARM)=0.000 E(CDIH)=19.202 E(NCS )=0.000 E(NOE )=101.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=201.061 E(kin)=67.464 temperature=3.135 | | Etotal =177.964 grad(E)=0.243 E(BOND)=45.172 E(ANGL)=50.861 | | E(DIHE)=14.671 E(IMPR)=51.310 E(VDW )=34.895 E(ELEC)=101.174 | | E(HARM)=0.000 E(CDIH)=5.130 E(NCS )=0.000 E(NOE )=13.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 943544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5723.436 E(kin)=8628.600 temperature=400.989 | | Etotal =-14352.036 grad(E)=31.352 E(BOND)=2843.919 E(ANGL)=2504.951 | | E(DIHE)=4108.823 E(IMPR)=512.773 E(VDW )=368.552 E(ELEC)=-24796.981 | | E(HARM)=0.000 E(CDIH)=12.418 E(NCS )=0.000 E(NOE )=93.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5751.669 E(kin)=8595.669 temperature=399.459 | | Etotal =-14347.338 grad(E)=31.372 E(BOND)=2858.914 E(ANGL)=2534.606 | | E(DIHE)=4090.365 E(IMPR)=494.553 E(VDW )=377.097 E(ELEC)=-24833.199 | | E(HARM)=0.000 E(CDIH)=16.126 E(NCS )=0.000 E(NOE )=114.200 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.163 E(kin)=43.663 temperature=2.029 | | Etotal =46.443 grad(E)=0.234 E(BOND)=50.555 E(ANGL)=29.698 | | E(DIHE)=10.594 E(IMPR)=16.164 E(VDW )=17.786 E(ELEC)=36.305 | | E(HARM)=0.000 E(CDIH)=5.087 E(NCS )=0.000 E(NOE )=9.120 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5647.504 E(kin)=8632.549 temperature=401.172 | | Etotal =-14280.053 grad(E)=31.426 E(BOND)=2870.205 E(ANGL)=2556.317 | | E(DIHE)=4081.835 E(IMPR)=505.757 E(VDW )=384.050 E(ELEC)=-24802.384 | | E(HARM)=0.000 E(CDIH)=18.176 E(NCS )=0.000 E(NOE )=105.992 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.718 E(kin)=65.953 temperature=3.065 | | Etotal =155.231 grad(E)=0.243 E(BOND)=47.708 E(ANGL)=47.479 | | E(DIHE)=14.740 E(IMPR)=43.646 E(VDW )=30.682 E(ELEC)=87.968 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=13.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 944932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5878.369 E(kin)=8553.065 temperature=397.479 | | Etotal =-14431.434 grad(E)=31.461 E(BOND)=2824.434 E(ANGL)=2555.630 | | E(DIHE)=4071.217 E(IMPR)=501.882 E(VDW )=323.551 E(ELEC)=-24819.922 | | E(HARM)=0.000 E(CDIH)=20.281 E(NCS )=0.000 E(NOE )=91.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5784.508 E(kin)=8625.093 temperature=400.826 | | Etotal =-14409.601 grad(E)=31.358 E(BOND)=2850.220 E(ANGL)=2548.112 | | E(DIHE)=4094.249 E(IMPR)=524.086 E(VDW )=345.147 E(ELEC)=-24891.360 | | E(HARM)=0.000 E(CDIH)=17.750 E(NCS )=0.000 E(NOE )=102.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.791 E(kin)=45.838 temperature=2.130 | | Etotal =70.551 grad(E)=0.214 E(BOND)=47.669 E(ANGL)=25.723 | | E(DIHE)=16.636 E(IMPR)=15.374 E(VDW )=32.242 E(ELEC)=38.110 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=6.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5681.755 E(kin)=8630.685 temperature=401.086 | | Etotal =-14312.440 grad(E)=31.409 E(BOND)=2865.208 E(ANGL)=2554.266 | | E(DIHE)=4084.938 E(IMPR)=510.339 E(VDW )=374.325 E(ELEC)=-24824.628 | | E(HARM)=0.000 E(CDIH)=18.070 E(NCS )=0.000 E(NOE )=105.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.441 E(kin)=61.629 temperature=2.864 | | Etotal =149.879 grad(E)=0.238 E(BOND)=48.477 E(ANGL)=43.229 | | E(DIHE)=16.157 E(IMPR)=39.380 E(VDW )=35.351 E(ELEC)=87.471 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=12.288 | | 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] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.01687 -0.00631 -0.02971 ang. mom. [amu A/ps] : -11923.91669 27093.87488 -32484.21869 kin. ener. [Kcal/mol] : 0.52068 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-6152.937 E(kin)=8058.472 temperature=374.494 | | Etotal =-14211.409 grad(E)=31.254 E(BOND)=2766.085 E(ANGL)=2633.251 | | E(DIHE)=4071.217 E(IMPR)=702.635 E(VDW )=323.551 E(ELEC)=-24819.922 | | E(HARM)=0.000 E(CDIH)=20.281 E(NCS )=0.000 E(NOE )=91.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6790.366 E(kin)=8106.160 temperature=376.710 | | Etotal =-14896.526 grad(E)=30.421 E(BOND)=2729.818 E(ANGL)=2467.001 | | E(DIHE)=4121.033 E(IMPR)=503.486 E(VDW )=341.443 E(ELEC)=-25185.819 | | E(HARM)=0.000 E(CDIH)=20.892 E(NCS )=0.000 E(NOE )=105.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6534.576 E(kin)=8148.396 temperature=378.673 | | Etotal =-14682.972 grad(E)=30.659 E(BOND)=2774.397 E(ANGL)=2479.244 | | E(DIHE)=4113.718 E(IMPR)=572.339 E(VDW )=301.108 E(ELEC)=-25046.183 | | E(HARM)=0.000 E(CDIH)=17.340 E(NCS )=0.000 E(NOE )=105.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=216.805 E(kin)=51.736 temperature=2.404 | | Etotal =194.876 grad(E)=0.234 E(BOND)=41.989 E(ANGL)=42.412 | | E(DIHE)=12.312 E(IMPR)=48.914 E(VDW )=24.686 E(ELEC)=127.973 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=10.047 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 946826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7025.184 E(kin)=8203.906 temperature=381.253 | | Etotal =-15229.089 grad(E)=29.776 E(BOND)=2614.739 E(ANGL)=2375.432 | | E(DIHE)=4121.482 E(IMPR)=495.690 E(VDW )=405.603 E(ELEC)=-25366.229 | | E(HARM)=0.000 E(CDIH)=12.284 E(NCS )=0.000 E(NOE )=111.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6889.569 E(kin)=8099.384 temperature=376.395 | | Etotal =-14988.953 grad(E)=30.306 E(BOND)=2725.670 E(ANGL)=2417.470 | | E(DIHE)=4094.548 E(IMPR)=495.971 E(VDW )=347.147 E(ELEC)=-25197.547 | | E(HARM)=0.000 E(CDIH)=17.044 E(NCS )=0.000 E(NOE )=110.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.596 E(kin)=43.102 temperature=2.003 | | Etotal =93.946 grad(E)=0.243 E(BOND)=45.074 E(ANGL)=30.657 | | E(DIHE)=13.738 E(IMPR)=13.387 E(VDW )=57.625 E(ELEC)=104.830 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=3.752 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6712.072 E(kin)=8123.890 temperature=377.534 | | Etotal =-14835.962 grad(E)=30.482 E(BOND)=2750.034 E(ANGL)=2448.357 | | E(DIHE)=4104.133 E(IMPR)=534.155 E(VDW )=324.127 E(ELEC)=-25121.865 | | E(HARM)=0.000 E(CDIH)=17.192 E(NCS )=0.000 E(NOE )=107.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=240.240 E(kin)=53.551 temperature=2.489 | | Etotal =216.350 grad(E)=0.297 E(BOND)=49.909 E(ANGL)=48.201 | | E(DIHE)=16.188 E(IMPR)=52.382 E(VDW )=49.949 E(ELEC)=139.323 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=8.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7083.980 E(kin)=8051.571 temperature=374.173 | | Etotal =-15135.551 grad(E)=30.029 E(BOND)=2718.661 E(ANGL)=2414.176 | | E(DIHE)=4099.568 E(IMPR)=477.525 E(VDW )=511.606 E(ELEC)=-25460.930 | | E(HARM)=0.000 E(CDIH)=12.544 E(NCS )=0.000 E(NOE )=91.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7076.266 E(kin)=8073.545 temperature=375.194 | | Etotal =-15149.812 grad(E)=30.129 E(BOND)=2719.176 E(ANGL)=2400.672 | | E(DIHE)=4111.447 E(IMPR)=497.361 E(VDW )=484.114 E(ELEC)=-25480.209 | | E(HARM)=0.000 E(CDIH)=15.076 E(NCS )=0.000 E(NOE )=102.551 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.754 E(kin)=39.606 temperature=1.841 | | Etotal =39.259 grad(E)=0.181 E(BOND)=32.711 E(ANGL)=32.847 | | E(DIHE)=10.992 E(IMPR)=16.648 E(VDW )=39.084 E(ELEC)=55.860 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=8.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6833.470 E(kin)=8107.108 temperature=376.754 | | Etotal =-14940.579 grad(E)=30.364 E(BOND)=2739.748 E(ANGL)=2432.462 | | E(DIHE)=4106.571 E(IMPR)=521.890 E(VDW )=377.456 E(ELEC)=-25241.313 | | E(HARM)=0.000 E(CDIH)=16.487 E(NCS )=0.000 E(NOE )=106.120 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=260.901 E(kin)=54.753 temperature=2.545 | | Etotal =231.534 grad(E)=0.312 E(BOND)=47.211 E(ANGL)=49.131 | | E(DIHE)=15.062 E(IMPR)=47.143 E(VDW )=88.659 E(ELEC)=206.195 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=8.601 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 950189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952826 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7058.251 E(kin)=8103.137 temperature=376.570 | | Etotal =-15161.388 grad(E)=30.237 E(BOND)=2759.572 E(ANGL)=2393.117 | | E(DIHE)=4090.049 E(IMPR)=465.158 E(VDW )=397.464 E(ELEC)=-25380.089 | | E(HARM)=0.000 E(CDIH)=13.773 E(NCS )=0.000 E(NOE )=99.568 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7089.867 E(kin)=8068.315 temperature=374.951 | | Etotal =-15158.182 grad(E)=30.132 E(BOND)=2720.848 E(ANGL)=2408.358 | | E(DIHE)=4102.198 E(IMPR)=492.937 E(VDW )=447.382 E(ELEC)=-25448.817 | | E(HARM)=0.000 E(CDIH)=15.674 E(NCS )=0.000 E(NOE )=103.240 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.512 E(kin)=48.562 temperature=2.257 | | Etotal =52.288 grad(E)=0.287 E(BOND)=33.233 E(ANGL)=35.498 | | E(DIHE)=11.314 E(IMPR)=12.578 E(VDW )=21.247 E(ELEC)=37.366 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=7.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6897.570 E(kin)=8097.410 temperature=376.303 | | Etotal =-14994.980 grad(E)=30.306 E(BOND)=2735.023 E(ANGL)=2426.436 | | E(DIHE)=4105.478 E(IMPR)=514.652 E(VDW )=394.938 E(ELEC)=-25293.189 | | E(HARM)=0.000 E(CDIH)=16.283 E(NCS )=0.000 E(NOE )=105.400 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=251.959 E(kin)=55.859 temperature=2.596 | | Etotal =223.087 grad(E)=0.322 E(BOND)=44.886 E(ANGL)=47.269 | | E(DIHE)=14.343 E(IMPR)=43.169 E(VDW )=83.217 E(ELEC)=200.773 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=8.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.01888 0.01931 -0.00470 ang. mom. [amu A/ps] : 79850.48283 131943.93156-111642.53285 kin. ener. [Kcal/mol] : 0.32404 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-7549.871 E(kin)=7407.875 temperature=344.259 | | Etotal =-14957.746 grad(E)=30.135 E(BOND)=2705.813 E(ANGL)=2464.454 | | E(DIHE)=4090.049 E(IMPR)=651.221 E(VDW )=397.464 E(ELEC)=-25380.089 | | E(HARM)=0.000 E(CDIH)=13.773 E(NCS )=0.000 E(NOE )=99.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8087.449 E(kin)=7548.409 temperature=350.790 | | Etotal =-15635.858 grad(E)=29.443 E(BOND)=2605.962 E(ANGL)=2298.545 | | E(DIHE)=4109.866 E(IMPR)=535.887 E(VDW )=390.711 E(ELEC)=-25686.686 | | E(HARM)=0.000 E(CDIH)=12.740 E(NCS )=0.000 E(NOE )=97.117 | | 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)=-7842.565 E(kin)=7600.248 temperature=353.199 | | Etotal =-15442.814 grad(E)=29.496 E(BOND)=2626.634 E(ANGL)=2332.894 | | E(DIHE)=4100.041 E(IMPR)=544.951 E(VDW )=398.015 E(ELEC)=-25568.149 | | E(HARM)=0.000 E(CDIH)=14.395 E(NCS )=0.000 E(NOE )=108.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=193.924 E(kin)=53.712 temperature=2.496 | | Etotal =186.229 grad(E)=0.229 E(BOND)=46.376 E(ANGL)=52.585 | | E(DIHE)=5.320 E(IMPR)=32.413 E(VDW )=16.921 E(ELEC)=107.818 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=7.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955703 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8316.809 E(kin)=7574.317 temperature=351.994 | | Etotal =-15891.126 grad(E)=28.868 E(BOND)=2519.516 E(ANGL)=2222.850 | | E(DIHE)=4131.091 E(IMPR)=504.334 E(VDW )=562.894 E(ELEC)=-25963.482 | | E(HARM)=0.000 E(CDIH)=17.645 E(NCS )=0.000 E(NOE )=114.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8183.794 E(kin)=7559.004 temperature=351.283 | | Etotal =-15742.798 grad(E)=29.177 E(BOND)=2594.168 E(ANGL)=2257.109 | | E(DIHE)=4121.904 E(IMPR)=505.329 E(VDW )=510.478 E(ELEC)=-25846.164 | | E(HARM)=0.000 E(CDIH)=12.669 E(NCS )=0.000 E(NOE )=101.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.805 E(kin)=35.182 temperature=1.635 | | Etotal =82.875 grad(E)=0.181 E(BOND)=33.071 E(ANGL)=34.836 | | E(DIHE)=11.448 E(IMPR)=16.511 E(VDW )=67.658 E(ELEC)=122.160 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=9.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8013.179 E(kin)=7579.626 temperature=352.241 | | Etotal =-15592.806 grad(E)=29.337 E(BOND)=2610.401 E(ANGL)=2295.001 | | E(DIHE)=4110.973 E(IMPR)=525.140 E(VDW )=454.247 E(ELEC)=-25707.157 | | E(HARM)=0.000 E(CDIH)=13.532 E(NCS )=0.000 E(NOE )=105.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=224.079 E(kin)=49.866 temperature=2.317 | | Etotal =208.020 grad(E)=0.261 E(BOND)=43.425 E(ANGL)=58.525 | | E(DIHE)=14.113 E(IMPR)=32.466 E(VDW )=74.793 E(ELEC)=180.547 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=9.225 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 956042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8315.045 E(kin)=7546.190 temperature=350.687 | | Etotal =-15861.235 grad(E)=28.808 E(BOND)=2588.431 E(ANGL)=2279.835 | | E(DIHE)=4093.981 E(IMPR)=499.179 E(VDW )=654.518 E(ELEC)=-26091.163 | | E(HARM)=0.000 E(CDIH)=13.788 E(NCS )=0.000 E(NOE )=100.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8334.102 E(kin)=7530.604 temperature=349.963 | | Etotal =-15864.706 grad(E)=28.972 E(BOND)=2577.929 E(ANGL)=2250.469 | | E(DIHE)=4110.035 E(IMPR)=488.267 E(VDW )=602.520 E(ELEC)=-26016.896 | | E(HARM)=0.000 E(CDIH)=14.643 E(NCS )=0.000 E(NOE )=108.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.434 E(kin)=43.698 temperature=2.031 | | Etotal =46.445 grad(E)=0.199 E(BOND)=32.817 E(ANGL)=34.947 | | E(DIHE)=11.284 E(IMPR)=11.803 E(VDW )=42.279 E(ELEC)=43.186 | | E(HARM)=0.000 E(CDIH)=3.179 E(NCS )=0.000 E(NOE )=6.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8120.153 E(kin)=7563.285 temperature=351.482 | | Etotal =-15683.439 grad(E)=29.215 E(BOND)=2599.577 E(ANGL)=2280.157 | | E(DIHE)=4110.660 E(IMPR)=512.849 E(VDW )=503.671 E(ELEC)=-25810.403 | | E(HARM)=0.000 E(CDIH)=13.902 E(NCS )=0.000 E(NOE )=106.147 | | 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 150 steps ----------------------- | E(kin)+E(total)=237.758 E(kin)=53.182 temperature=2.471 | | Etotal =214.467 grad(E)=0.297 E(BOND)=43.017 E(ANGL)=55.958 | | E(DIHE)=13.245 E(IMPR)=32.424 E(VDW )=95.972 E(ELEC)=208.980 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=8.460 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 958656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8431.209 E(kin)=7506.950 temperature=348.864 | | Etotal =-15938.159 grad(E)=29.024 E(BOND)=2596.398 E(ANGL)=2287.941 | | E(DIHE)=4082.117 E(IMPR)=519.275 E(VDW )=541.900 E(ELEC)=-26084.468 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=103.257 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8392.666 E(kin)=7545.584 temperature=350.659 | | Etotal =-15938.250 grad(E)=28.882 E(BOND)=2561.370 E(ANGL)=2246.978 | | E(DIHE)=4083.933 E(IMPR)=520.350 E(VDW )=598.017 E(ELEC)=-26062.740 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=101.705 | | 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)=48.743 E(kin)=34.681 temperature=1.612 | | Etotal =51.839 grad(E)=0.150 E(BOND)=33.571 E(ANGL)=31.651 | | E(DIHE)=11.291 E(IMPR)=23.823 E(VDW )=33.679 E(ELEC)=32.607 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=7.232 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8188.282 E(kin)=7558.860 temperature=351.276 | | Etotal =-15747.142 grad(E)=29.132 E(BOND)=2590.025 E(ANGL)=2271.862 | | E(DIHE)=4103.978 E(IMPR)=514.724 E(VDW )=527.258 E(ELEC)=-25873.487 | | E(HARM)=0.000 E(CDIH)=13.461 E(NCS )=0.000 E(NOE )=105.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=238.568 E(kin)=49.806 temperature=2.315 | | Etotal =217.585 grad(E)=0.304 E(BOND)=44.083 E(ANGL)=52.965 | | E(DIHE)=17.244 E(IMPR)=30.674 E(VDW )=94.130 E(ELEC)=212.036 | | E(HARM)=0.000 E(CDIH)=3.600 E(NCS )=0.000 E(NOE )=8.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.00884 0.01881 0.01372 ang. mom. [amu A/ps] :-186915.42034 458308.64257 364640.32950 kin. ener. [Kcal/mol] : 0.26758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-8703.439 E(kin)=7009.485 temperature=325.745 | | Etotal =-15712.924 grad(E)=29.093 E(BOND)=2543.786 E(ANGL)=2358.077 | | E(DIHE)=4082.117 E(IMPR)=726.984 E(VDW )=541.900 E(ELEC)=-26084.468 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=103.257 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 960480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9432.000 E(kin)=7031.189 temperature=326.754 | | Etotal =-16463.189 grad(E)=28.209 E(BOND)=2505.895 E(ANGL)=2159.033 | | E(DIHE)=4105.152 E(IMPR)=507.839 E(VDW )=507.339 E(ELEC)=-26361.213 | | E(HARM)=0.000 E(CDIH)=16.727 E(NCS )=0.000 E(NOE )=96.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9200.861 E(kin)=7083.146 temperature=329.169 | | Etotal =-16284.007 grad(E)=28.363 E(BOND)=2497.223 E(ANGL)=2177.909 | | E(DIHE)=4100.889 E(IMPR)=542.964 E(VDW )=484.132 E(ELEC)=-26201.964 | | E(HARM)=0.000 E(CDIH)=13.065 E(NCS )=0.000 E(NOE )=101.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=248.167 E(kin)=70.699 temperature=3.286 | | Etotal =200.553 grad(E)=0.260 E(BOND)=42.395 E(ANGL)=41.592 | | E(DIHE)=7.391 E(IMPR)=44.649 E(VDW )=42.817 E(ELEC)=71.032 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=3.981 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 961346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9518.585 E(kin)=7075.236 temperature=328.801 | | Etotal =-16593.822 grad(E)=27.716 E(BOND)=2449.409 E(ANGL)=2089.081 | | E(DIHE)=4134.494 E(IMPR)=495.132 E(VDW )=772.746 E(ELEC)=-26651.976 | | E(HARM)=0.000 E(CDIH)=5.754 E(NCS )=0.000 E(NOE )=111.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9525.613 E(kin)=7004.160 temperature=325.498 | | Etotal =-16529.773 grad(E)=28.047 E(BOND)=2465.359 E(ANGL)=2131.769 | | E(DIHE)=4124.604 E(IMPR)=494.611 E(VDW )=684.118 E(ELEC)=-26547.231 | | E(HARM)=0.000 E(CDIH)=12.669 E(NCS )=0.000 E(NOE )=104.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.078 E(kin)=46.652 temperature=2.168 | | Etotal =45.089 grad(E)=0.156 E(BOND)=26.460 E(ANGL)=37.151 | | E(DIHE)=12.908 E(IMPR)=18.895 E(VDW )=92.754 E(ELEC)=103.284 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=8.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9363.237 E(kin)=7043.653 temperature=327.333 | | Etotal =-16406.890 grad(E)=28.205 E(BOND)=2481.291 E(ANGL)=2154.839 | | E(DIHE)=4112.747 E(IMPR)=518.788 E(VDW )=584.125 E(ELEC)=-26374.597 | | E(HARM)=0.000 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=103.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=240.291 E(kin)=71.743 temperature=3.334 | | Etotal =190.335 grad(E)=0.266 E(BOND)=38.763 E(ANGL)=45.687 | | E(DIHE)=15.850 E(IMPR)=41.949 E(VDW )=123.357 E(ELEC)=194.059 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=6.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 963687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9570.563 E(kin)=7001.018 temperature=325.352 | | Etotal =-16571.580 grad(E)=27.788 E(BOND)=2409.607 E(ANGL)=2123.654 | | E(DIHE)=4097.909 E(IMPR)=465.293 E(VDW )=656.565 E(ELEC)=-26451.084 | | E(HARM)=0.000 E(CDIH)=20.165 E(NCS )=0.000 E(NOE )=106.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9585.715 E(kin)=6998.260 temperature=325.224 | | Etotal =-16583.975 grad(E)=27.941 E(BOND)=2450.297 E(ANGL)=2115.271 | | E(DIHE)=4118.589 E(IMPR)=486.159 E(VDW )=678.788 E(ELEC)=-26550.744 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=104.782 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.718 E(kin)=43.606 temperature=2.026 | | Etotal =47.736 grad(E)=0.178 E(BOND)=31.250 E(ANGL)=27.160 | | E(DIHE)=10.920 E(IMPR)=14.542 E(VDW )=54.648 E(ELEC)=55.104 | | E(HARM)=0.000 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=7.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9437.396 E(kin)=7028.522 temperature=326.630 | | Etotal =-16465.918 grad(E)=28.117 E(BOND)=2470.960 E(ANGL)=2141.650 | | E(DIHE)=4114.694 E(IMPR)=507.911 E(VDW )=615.680 E(ELEC)=-26433.313 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=103.628 | | 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 150 steps ----------------------- | E(kin)+E(total)=223.319 E(kin)=67.254 temperature=3.125 | | Etotal =178.549 grad(E)=0.271 E(BOND)=39.252 E(ANGL)=44.557 | | E(DIHE)=14.656 E(IMPR)=38.474 E(VDW )=114.592 E(ELEC)=181.695 | | E(HARM)=0.000 E(CDIH)=3.370 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 964996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9614.486 E(kin)=7048.262 temperature=327.547 | | Etotal =-16662.748 grad(E)=27.786 E(BOND)=2423.999 E(ANGL)=2066.795 | | E(DIHE)=4102.804 E(IMPR)=491.988 E(VDW )=630.206 E(ELEC)=-26484.735 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=99.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9592.980 E(kin)=7000.384 temperature=325.322 | | Etotal =-16593.364 grad(E)=27.925 E(BOND)=2437.373 E(ANGL)=2136.825 | | E(DIHE)=4107.974 E(IMPR)=491.306 E(VDW )=579.098 E(ELEC)=-26460.111 | | E(HARM)=0.000 E(CDIH)=12.469 E(NCS )=0.000 E(NOE )=101.702 | | 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 50 steps ----------------------- | E(kin)+E(total)=16.372 E(kin)=27.621 temperature=1.284 | | Etotal =31.089 grad(E)=0.145 E(BOND)=29.776 E(ANGL)=32.742 | | E(DIHE)=9.316 E(IMPR)=15.709 E(VDW )=31.641 E(ELEC)=30.088 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=7.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9476.292 E(kin)=7021.488 temperature=326.303 | | Etotal =-16497.780 grad(E)=28.069 E(BOND)=2462.563 E(ANGL)=2140.444 | | E(DIHE)=4113.014 E(IMPR)=503.760 E(VDW )=606.534 E(ELEC)=-26440.013 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=103.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.962 E(kin)=61.086 temperature=2.839 | | Etotal =164.915 grad(E)=0.259 E(BOND)=39.859 E(ANGL)=41.969 | | E(DIHE)=13.830 E(IMPR)=34.980 E(VDW )=101.734 E(ELEC)=158.495 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=7.249 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.01233 -0.00294 -0.01453 ang. mom. [amu A/ps] : 46504.45150 -67091.40893 208664.65687 kin. ener. [Kcal/mol] : 0.16036 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-9989.150 E(kin)=6464.491 temperature=300.418 | | Etotal =-16453.642 grad(E)=27.944 E(BOND)=2375.812 E(ANGL)=2131.414 | | E(DIHE)=4102.804 E(IMPR)=684.662 E(VDW )=630.206 E(ELEC)=-26484.735 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=99.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10663.765 E(kin)=6476.772 temperature=300.989 | | Etotal =-17140.537 grad(E)=26.987 E(BOND)=2318.893 E(ANGL)=1992.122 | | E(DIHE)=4110.135 E(IMPR)=481.407 E(VDW )=572.123 E(ELEC)=-26732.461 | | E(HARM)=0.000 E(CDIH)=12.476 E(NCS )=0.000 E(NOE )=104.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10384.864 E(kin)=6537.298 temperature=303.802 | | Etotal =-16922.161 grad(E)=27.531 E(BOND)=2370.917 E(ANGL)=2047.589 | | E(DIHE)=4111.417 E(IMPR)=505.617 E(VDW )=581.473 E(ELEC)=-26655.711 | | E(HARM)=0.000 E(CDIH)=13.056 E(NCS )=0.000 E(NOE )=103.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=208.151 E(kin)=52.440 temperature=2.437 | | Etotal =182.847 grad(E)=0.299 E(BOND)=45.814 E(ANGL)=38.995 | | E(DIHE)=10.107 E(IMPR)=40.517 E(VDW )=26.135 E(ELEC)=72.470 | | E(HARM)=0.000 E(CDIH)=2.428 E(NCS )=0.000 E(NOE )=8.410 | | 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 968213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968852 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10804.711 E(kin)=6456.341 temperature=300.040 | | Etotal =-17261.052 grad(E)=27.095 E(BOND)=2351.177 E(ANGL)=1982.626 | | E(DIHE)=4094.849 E(IMPR)=465.736 E(VDW )=635.445 E(ELEC)=-26916.393 | | E(HARM)=0.000 E(CDIH)=13.927 E(NCS )=0.000 E(NOE )=111.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10738.795 E(kin)=6473.550 temperature=300.839 | | Etotal =-17212.345 grad(E)=27.195 E(BOND)=2325.005 E(ANGL)=1984.337 | | E(DIHE)=4118.125 E(IMPR)=467.796 E(VDW )=595.552 E(ELEC)=-26823.892 | | E(HARM)=0.000 E(CDIH)=13.228 E(NCS )=0.000 E(NOE )=107.505 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.312 E(kin)=28.285 temperature=1.314 | | Etotal =55.914 grad(E)=0.190 E(BOND)=31.041 E(ANGL)=28.516 | | E(DIHE)=9.727 E(IMPR)=9.878 E(VDW )=57.842 E(ELEC)=90.593 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=4.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10561.829 E(kin)=6505.424 temperature=302.321 | | Etotal =-17067.253 grad(E)=27.363 E(BOND)=2347.961 E(ANGL)=2015.963 | | E(DIHE)=4114.771 E(IMPR)=486.706 E(VDW )=588.513 E(ELEC)=-26739.802 | | E(HARM)=0.000 E(CDIH)=13.142 E(NCS )=0.000 E(NOE )=105.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.128 E(kin)=52.830 temperature=2.455 | | Etotal =198.321 grad(E)=0.302 E(BOND)=45.368 E(ANGL)=46.552 | | E(DIHE)=10.470 E(IMPR)=35.031 E(VDW )=45.431 E(ELEC)=117.476 | | E(HARM)=0.000 E(CDIH)=2.776 E(NCS )=0.000 E(NOE )=7.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 969534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10928.288 E(kin)=6443.987 temperature=299.465 | | Etotal =-17372.275 grad(E)=27.046 E(BOND)=2352.960 E(ANGL)=2025.955 | | E(DIHE)=4082.532 E(IMPR)=455.298 E(VDW )=652.993 E(ELEC)=-27054.372 | | E(HARM)=0.000 E(CDIH)=10.120 E(NCS )=0.000 E(NOE )=102.239 | | 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)=-10843.990 E(kin)=6470.470 temperature=300.696 | | Etotal =-17314.461 grad(E)=27.084 E(BOND)=2317.704 E(ANGL)=1992.917 | | E(DIHE)=4079.720 E(IMPR)=465.672 E(VDW )=676.029 E(ELEC)=-26973.195 | | E(HARM)=0.000 E(CDIH)=11.414 E(NCS )=0.000 E(NOE )=115.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.756 E(kin)=29.017 temperature=1.348 | | Etotal =60.933 grad(E)=0.159 E(BOND)=34.149 E(ANGL)=26.359 | | E(DIHE)=8.081 E(IMPR)=12.153 E(VDW )=20.405 E(ELEC)=55.844 | | E(HARM)=0.000 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=12.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10655.883 E(kin)=6493.773 temperature=301.779 | | Etotal =-17149.656 grad(E)=27.270 E(BOND)=2337.875 E(ANGL)=2008.281 | | E(DIHE)=4103.087 E(IMPR)=479.695 E(VDW )=617.685 E(ELEC)=-26817.599 | | E(HARM)=0.000 E(CDIH)=12.566 E(NCS )=0.000 E(NOE )=108.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=233.916 E(kin)=49.120 temperature=2.283 | | Etotal =202.580 grad(E)=0.294 E(BOND)=44.321 E(ANGL)=42.360 | | E(DIHE)=19.180 E(IMPR)=31.075 E(VDW )=56.717 E(ELEC)=149.482 | | E(HARM)=0.000 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=10.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 972172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10964.017 E(kin)=6466.288 temperature=300.502 | | Etotal =-17430.305 grad(E)=26.871 E(BOND)=2333.287 E(ANGL)=2006.938 | | E(DIHE)=4084.700 E(IMPR)=455.222 E(VDW )=779.429 E(ELEC)=-27210.226 | | E(HARM)=0.000 E(CDIH)=12.832 E(NCS )=0.000 E(NOE )=107.513 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10942.316 E(kin)=6459.952 temperature=300.207 | | Etotal =-17402.268 grad(E)=26.974 E(BOND)=2322.787 E(ANGL)=1993.742 | | E(DIHE)=4077.721 E(IMPR)=465.119 E(VDW )=711.990 E(ELEC)=-27091.123 | | E(HARM)=0.000 E(CDIH)=10.933 E(NCS )=0.000 E(NOE )=106.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.787 E(kin)=25.084 temperature=1.166 | | Etotal =27.348 grad(E)=0.095 E(BOND)=35.200 E(ANGL)=20.137 | | E(DIHE)=5.949 E(IMPR)=11.142 E(VDW )=32.059 E(ELEC)=47.064 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=6.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10727.491 E(kin)=6485.317 temperature=301.386 | | Etotal =-17212.809 grad(E)=27.196 E(BOND)=2334.103 E(ANGL)=2004.646 | | E(DIHE)=4096.746 E(IMPR)=476.051 E(VDW )=641.261 E(ELEC)=-26885.980 | | E(HARM)=0.000 E(CDIH)=12.158 E(NCS )=0.000 E(NOE )=108.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=237.631 E(kin)=46.705 temperature=2.170 | | Etotal =207.198 grad(E)=0.289 E(BOND)=42.728 E(ANGL)=38.559 | | E(DIHE)=20.134 E(IMPR)=28.198 E(VDW )=65.856 E(ELEC)=177.032 | | E(HARM)=0.000 E(CDIH)=2.910 E(NCS )=0.000 E(NOE )=9.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : -0.00936 -0.00877 -0.01781 ang. mom. [amu A/ps] : 109958.80251-219957.10574-132013.44635 kin. ener. [Kcal/mol] : 0.20780 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-11411.951 E(kin)=5840.962 temperature=271.442 | | Etotal =-17252.913 grad(E)=27.201 E(BOND)=2291.958 E(ANGL)=2073.744 | | E(DIHE)=4084.700 E(IMPR)=607.136 E(VDW )=779.429 E(ELEC)=-27210.226 | | E(HARM)=0.000 E(CDIH)=12.832 E(NCS )=0.000 E(NOE )=107.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 974372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11956.974 E(kin)=5969.941 temperature=277.436 | | Etotal =-17926.915 grad(E)=26.483 E(BOND)=2239.354 E(ANGL)=1867.657 | | E(DIHE)=4110.740 E(IMPR)=480.197 E(VDW )=703.103 E(ELEC)=-27439.669 | | E(HARM)=0.000 E(CDIH)=10.535 E(NCS )=0.000 E(NOE )=101.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11709.364 E(kin)=5986.746 temperature=278.217 | | Etotal =-17696.111 grad(E)=26.686 E(BOND)=2255.845 E(ANGL)=1920.593 | | E(DIHE)=4116.094 E(IMPR)=478.770 E(VDW )=720.063 E(ELEC)=-27305.895 | | E(HARM)=0.000 E(CDIH)=12.704 E(NCS )=0.000 E(NOE )=105.714 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.480 E(kin)=51.010 temperature=2.371 | | Etotal =183.570 grad(E)=0.248 E(BOND)=40.460 E(ANGL)=48.266 | | E(DIHE)=16.768 E(IMPR)=32.655 E(VDW )=31.598 E(ELEC)=102.957 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=5.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 975809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 977299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12216.311 E(kin)=5934.039 temperature=275.767 | | Etotal =-18150.349 grad(E)=26.222 E(BOND)=2232.375 E(ANGL)=1884.437 | | E(DIHE)=4101.783 E(IMPR)=420.401 E(VDW )=725.417 E(ELEC)=-27628.933 | | E(HARM)=0.000 E(CDIH)=8.308 E(NCS )=0.000 E(NOE )=105.863 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12118.771 E(kin)=5949.025 temperature=276.464 | | Etotal =-18067.796 grad(E)=26.217 E(BOND)=2211.128 E(ANGL)=1871.436 | | E(DIHE)=4091.090 E(IMPR)=440.455 E(VDW )=771.568 E(ELEC)=-27562.882 | | E(HARM)=0.000 E(CDIH)=8.192 E(NCS )=0.000 E(NOE )=101.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.897 E(kin)=38.197 temperature=1.775 | | Etotal =57.722 grad(E)=0.193 E(BOND)=39.221 E(ANGL)=25.978 | | E(DIHE)=10.491 E(IMPR)=13.335 E(VDW )=50.385 E(ELEC)=61.677 | | E(HARM)=0.000 E(CDIH)=2.165 E(NCS )=0.000 E(NOE )=9.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11914.068 E(kin)=5967.886 temperature=277.340 | | Etotal =-17881.953 grad(E)=26.452 E(BOND)=2233.487 E(ANGL)=1896.015 | | E(DIHE)=4103.592 E(IMPR)=459.613 E(VDW )=745.816 E(ELEC)=-27434.389 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=103.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=249.302 E(kin)=48.849 temperature=2.270 | | Etotal =230.331 grad(E)=0.323 E(BOND)=45.690 E(ANGL)=45.895 | | E(DIHE)=18.759 E(IMPR)=31.450 E(VDW )=49.312 E(ELEC)=153.989 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=7.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 978015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 979974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12218.592 E(kin)=5944.998 temperature=276.276 | | Etotal =-18163.590 grad(E)=26.149 E(BOND)=2205.248 E(ANGL)=1876.912 | | E(DIHE)=4110.315 E(IMPR)=423.399 E(VDW )=758.912 E(ELEC)=-27638.297 | | E(HARM)=0.000 E(CDIH)=7.084 E(NCS )=0.000 E(NOE )=92.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12192.746 E(kin)=5918.052 temperature=275.024 | | Etotal =-18110.797 grad(E)=26.143 E(BOND)=2203.484 E(ANGL)=1844.766 | | E(DIHE)=4110.937 E(IMPR)=425.979 E(VDW )=765.798 E(ELEC)=-27582.650 | | E(HARM)=0.000 E(CDIH)=12.079 E(NCS )=0.000 E(NOE )=108.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.457 E(kin)=31.097 temperature=1.445 | | Etotal =38.142 grad(E)=0.113 E(BOND)=33.847 E(ANGL)=19.488 | | E(DIHE)=8.646 E(IMPR)=14.413 E(VDW )=37.697 E(ELEC)=40.024 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=5.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12006.960 E(kin)=5951.274 temperature=276.568 | | Etotal =-17958.235 grad(E)=26.349 E(BOND)=2223.486 E(ANGL)=1878.932 | | E(DIHE)=4106.041 E(IMPR)=448.401 E(VDW )=752.477 E(ELEC)=-27483.809 | | E(HARM)=0.000 E(CDIH)=10.992 E(NCS )=0.000 E(NOE )=105.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=242.711 E(kin)=49.649 temperature=2.307 | | Etotal =217.924 grad(E)=0.308 E(BOND)=44.425 E(ANGL)=45.983 | | E(DIHE)=16.478 E(IMPR)=31.305 E(VDW )=46.729 E(ELEC)=145.696 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=7.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 981186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985013 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12341.415 E(kin)=5887.803 temperature=273.618 | | Etotal =-18229.218 grad(E)=26.201 E(BOND)=2234.815 E(ANGL)=1889.113 | | E(DIHE)=4075.952 E(IMPR)=417.952 E(VDW )=948.310 E(ELEC)=-27921.690 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=117.796 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12275.590 E(kin)=5931.720 temperature=275.659 | | Etotal =-18207.310 grad(E)=26.082 E(BOND)=2217.181 E(ANGL)=1863.106 | | E(DIHE)=4092.005 E(IMPR)=433.174 E(VDW )=863.533 E(ELEC)=-27788.220 | | E(HARM)=0.000 E(CDIH)=11.271 E(NCS )=0.000 E(NOE )=100.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.407 E(kin)=29.863 temperature=1.388 | | Etotal =47.974 grad(E)=0.154 E(BOND)=31.554 E(ANGL)=22.797 | | E(DIHE)=11.894 E(IMPR)=12.114 E(VDW )=46.661 E(ELEC)=84.210 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=7.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12074.118 E(kin)=5946.386 temperature=276.341 | | Etotal =-18020.503 grad(E)=26.282 E(BOND)=2221.910 E(ANGL)=1874.975 | | E(DIHE)=4102.532 E(IMPR)=444.595 E(VDW )=780.241 E(ELEC)=-27559.912 | | E(HARM)=0.000 E(CDIH)=11.062 E(NCS )=0.000 E(NOE )=104.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=240.921 E(kin)=46.297 temperature=2.152 | | Etotal =218.691 grad(E)=0.301 E(BOND)=41.672 E(ANGL)=41.985 | | E(DIHE)=16.612 E(IMPR)=28.551 E(VDW )=67.041 E(ELEC)=187.265 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=7.893 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.00743 -0.00256 -0.01879 ang. mom. [amu A/ps] : 214854.73564-109113.62748 -94021.18478 kin. ener. [Kcal/mol] : 0.17888 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-12614.089 E(kin)=5451.360 temperature=253.336 | | Etotal =-18065.448 grad(E)=26.681 E(BOND)=2195.062 E(ANGL)=1952.980 | | E(DIHE)=4075.952 E(IMPR)=557.608 E(VDW )=948.310 E(ELEC)=-27921.690 | | E(HARM)=0.000 E(CDIH)=8.535 E(NCS )=0.000 E(NOE )=117.796 | | 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 985036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13355.808 E(kin)=5428.603 temperature=252.278 | | Etotal =-18784.411 grad(E)=24.988 E(BOND)=2097.683 E(ANGL)=1739.183 | | E(DIHE)=4098.960 E(IMPR)=418.127 E(VDW )=851.145 E(ELEC)=-28089.581 | | E(HARM)=0.000 E(CDIH)=9.023 E(NCS )=0.000 E(NOE )=91.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13098.269 E(kin)=5468.661 temperature=254.140 | | Etotal =-18566.931 grad(E)=25.456 E(BOND)=2138.479 E(ANGL)=1769.588 | | E(DIHE)=4095.193 E(IMPR)=425.786 E(VDW )=827.059 E(ELEC)=-27938.544 | | E(HARM)=0.000 E(CDIH)=10.756 E(NCS )=0.000 E(NOE )=104.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=218.853 E(kin)=58.532 temperature=2.720 | | Etotal =175.459 grad(E)=0.343 E(BOND)=39.021 E(ANGL)=62.663 | | E(DIHE)=11.394 E(IMPR)=29.706 E(VDW )=49.826 E(ELEC)=58.879 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=8.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 985120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13478.346 E(kin)=5360.171 temperature=249.098 | | Etotal =-18838.518 grad(E)=25.074 E(BOND)=2152.491 E(ANGL)=1695.181 | | E(DIHE)=4096.535 E(IMPR)=403.423 E(VDW )=931.679 E(ELEC)=-28228.286 | | E(HARM)=0.000 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=98.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13422.715 E(kin)=5393.349 temperature=250.640 | | Etotal =-18816.064 grad(E)=25.074 E(BOND)=2095.559 E(ANGL)=1698.831 | | E(DIHE)=4109.517 E(IMPR)=412.070 E(VDW )=875.060 E(ELEC)=-28118.311 | | E(HARM)=0.000 E(CDIH)=9.888 E(NCS )=0.000 E(NOE )=101.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.827 E(kin)=29.272 temperature=1.360 | | Etotal =45.449 grad(E)=0.188 E(BOND)=26.180 E(ANGL)=24.583 | | E(DIHE)=8.564 E(IMPR)=12.998 E(VDW )=21.081 E(ELEC)=52.706 | | E(HARM)=0.000 E(CDIH)=2.266 E(NCS )=0.000 E(NOE )=5.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13260.492 E(kin)=5431.005 temperature=252.390 | | Etotal =-18691.497 grad(E)=25.265 E(BOND)=2117.019 E(ANGL)=1734.210 | | E(DIHE)=4102.355 E(IMPR)=418.928 E(VDW )=851.059 E(ELEC)=-28028.428 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=103.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=225.788 E(kin)=59.661 temperature=2.773 | | Etotal =178.725 grad(E)=0.336 E(BOND)=39.554 E(ANGL)=59.305 | | E(DIHE)=12.364 E(IMPR)=23.932 E(VDW )=45.161 E(ELEC)=105.837 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=7.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 986288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13555.771 E(kin)=5375.284 temperature=249.801 | | Etotal =-18931.054 grad(E)=24.914 E(BOND)=2135.582 E(ANGL)=1690.596 | | E(DIHE)=4090.881 E(IMPR)=413.732 E(VDW )=956.594 E(ELEC)=-28325.469 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=96.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13498.160 E(kin)=5389.280 temperature=250.451 | | Etotal =-18887.439 grad(E)=24.992 E(BOND)=2092.026 E(ANGL)=1707.981 | | E(DIHE)=4089.481 E(IMPR)=411.756 E(VDW )=951.847 E(ELEC)=-28247.472 | | E(HARM)=0.000 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=97.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.523 E(kin)=31.361 temperature=1.457 | | Etotal =50.286 grad(E)=0.171 E(BOND)=27.756 E(ANGL)=28.186 | | E(DIHE)=5.057 E(IMPR)=11.132 E(VDW )=17.175 E(ELEC)=57.670 | | E(HARM)=0.000 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=5.239 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13339.715 E(kin)=5417.097 temperature=251.744 | | Etotal =-18756.811 grad(E)=25.174 E(BOND)=2108.688 E(ANGL)=1725.467 | | E(DIHE)=4098.064 E(IMPR)=416.537 E(VDW )=884.655 E(ELEC)=-28101.442 | | E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=101.176 | | 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 150 steps ----------------------- | E(kin)+E(total)=216.814 E(kin)=55.567 temperature=2.582 | | Etotal =175.128 grad(E)=0.319 E(BOND)=37.930 E(ANGL)=52.559 | | E(DIHE)=12.135 E(IMPR)=20.846 E(VDW )=60.954 E(ELEC)=138.703 | | E(HARM)=0.000 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=7.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 988539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13587.639 E(kin)=5371.760 temperature=249.637 | | Etotal =-18959.400 grad(E)=24.755 E(BOND)=2087.723 E(ANGL)=1708.228 | | E(DIHE)=4084.636 E(IMPR)=418.019 E(VDW )=975.984 E(ELEC)=-28357.775 | | E(HARM)=0.000 E(CDIH)=9.233 E(NCS )=0.000 E(NOE )=114.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13570.755 E(kin)=5382.956 temperature=250.157 | | Etotal =-18953.711 grad(E)=24.936 E(BOND)=2092.428 E(ANGL)=1696.186 | | E(DIHE)=4096.703 E(IMPR)=400.961 E(VDW )=926.068 E(ELEC)=-28278.582 | | E(HARM)=0.000 E(CDIH)=9.750 E(NCS )=0.000 E(NOE )=102.775 | | 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)=10.703 E(kin)=23.168 temperature=1.077 | | Etotal =25.360 grad(E)=0.183 E(BOND)=39.186 E(ANGL)=22.930 | | E(DIHE)=12.838 E(IMPR)=15.555 E(VDW )=29.009 E(ELEC)=45.603 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=7.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13397.475 E(kin)=5408.561 temperature=251.347 | | Etotal =-18806.036 grad(E)=25.115 E(BOND)=2104.623 E(ANGL)=1718.146 | | E(DIHE)=4097.724 E(IMPR)=412.643 E(VDW )=895.008 E(ELEC)=-28145.727 | | E(HARM)=0.000 E(CDIH)=9.971 E(NCS )=0.000 E(NOE )=101.575 | | 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 200 steps ----------------------- | E(kin)+E(total)=212.823 E(kin)=51.657 temperature=2.401 | | Etotal =174.449 grad(E)=0.309 E(BOND)=38.890 E(ANGL)=48.621 | | E(DIHE)=12.329 E(IMPR)=20.782 E(VDW )=57.606 E(ELEC)=144.334 | | E(HARM)=0.000 E(CDIH)=2.169 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : -0.00517 -0.00480 -0.01293 ang. mom. [amu A/ps] : 17700.37600-151425.74638 -39849.26484 kin. ener. [Kcal/mol] : 0.09365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-13942.894 E(kin)=4857.471 temperature=225.737 | | Etotal =-18800.365 grad(E)=25.451 E(BOND)=2051.255 E(ANGL)=1767.717 | | E(DIHE)=4084.636 E(IMPR)=554.032 E(VDW )=975.984 E(ELEC)=-28357.775 | | E(HARM)=0.000 E(CDIH)=9.233 E(NCS )=0.000 E(NOE )=114.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14576.250 E(kin)=4850.113 temperature=225.395 | | Etotal =-19426.362 grad(E)=24.237 E(BOND)=1962.129 E(ANGL)=1631.545 | | E(DIHE)=4098.159 E(IMPR)=395.794 E(VDW )=1033.208 E(ELEC)=-28655.993 | | E(HARM)=0.000 E(CDIH)=7.416 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14365.787 E(kin)=4917.713 temperature=228.536 | | Etotal =-19283.500 grad(E)=24.421 E(BOND)=1987.287 E(ANGL)=1616.858 | | E(DIHE)=4100.729 E(IMPR)=410.133 E(VDW )=976.957 E(ELEC)=-28491.549 | | E(HARM)=0.000 E(CDIH)=8.290 E(NCS )=0.000 E(NOE )=107.795 | | 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)=188.513 E(kin)=57.778 temperature=2.685 | | Etotal =144.609 grad(E)=0.283 E(BOND)=22.339 E(ANGL)=37.640 | | E(DIHE)=10.305 E(IMPR)=26.852 E(VDW )=34.372 E(ELEC)=107.572 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=5.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14746.336 E(kin)=4809.157 temperature=223.492 | | Etotal =-19555.493 grad(E)=24.147 E(BOND)=1954.338 E(ANGL)=1612.993 | | E(DIHE)=4091.558 E(IMPR)=382.133 E(VDW )=1077.791 E(ELEC)=-28793.438 | | E(HARM)=0.000 E(CDIH)=6.163 E(NCS )=0.000 E(NOE )=112.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14667.224 E(kin)=4862.164 temperature=225.955 | | Etotal =-19529.388 grad(E)=24.065 E(BOND)=1955.731 E(ANGL)=1582.741 | | E(DIHE)=4096.582 E(IMPR)=384.912 E(VDW )=1064.975 E(ELEC)=-28725.442 | | E(HARM)=0.000 E(CDIH)=8.661 E(NCS )=0.000 E(NOE )=102.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.700 E(kin)=28.438 temperature=1.322 | | Etotal =56.153 grad(E)=0.173 E(BOND)=24.653 E(ANGL)=18.460 | | E(DIHE)=9.762 E(IMPR)=10.332 E(VDW )=25.544 E(ELEC)=50.136 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=6.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14516.506 E(kin)=4889.939 temperature=227.246 | | Etotal =-19406.444 grad(E)=24.243 E(BOND)=1971.509 E(ANGL)=1599.799 | | E(DIHE)=4098.655 E(IMPR)=397.522 E(VDW )=1020.966 E(ELEC)=-28608.496 | | E(HARM)=0.000 E(CDIH)=8.476 E(NCS )=0.000 E(NOE )=105.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.759 E(kin)=53.338 temperature=2.479 | | Etotal =164.765 grad(E)=0.294 E(BOND)=28.326 E(ANGL)=34.201 | | E(DIHE)=10.249 E(IMPR)=23.935 E(VDW )=53.421 E(ELEC)=143.942 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=6.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 990413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14833.480 E(kin)=4875.058 temperature=226.554 | | Etotal =-19708.538 grad(E)=23.903 E(BOND)=1906.696 E(ANGL)=1579.381 | | E(DIHE)=4088.671 E(IMPR)=356.794 E(VDW )=1022.174 E(ELEC)=-28773.411 | | E(HARM)=0.000 E(CDIH)=9.586 E(NCS )=0.000 E(NOE )=101.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14797.282 E(kin)=4854.107 temperature=225.580 | | Etotal =-19651.389 grad(E)=23.929 E(BOND)=1929.266 E(ANGL)=1559.225 | | E(DIHE)=4090.064 E(IMPR)=388.955 E(VDW )=1023.169 E(ELEC)=-28757.469 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=106.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.123 E(kin)=32.295 temperature=1.501 | | Etotal =38.033 grad(E)=0.195 E(BOND)=17.721 E(ANGL)=25.410 | | E(DIHE)=7.941 E(IMPR)=10.917 E(VDW )=18.786 E(ELEC)=24.116 | | E(HARM)=0.000 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=6.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14610.098 E(kin)=4877.995 temperature=226.691 | | Etotal =-19488.093 grad(E)=24.139 E(BOND)=1957.428 E(ANGL)=1586.275 | | E(DIHE)=4095.791 E(IMPR)=394.667 E(VDW )=1021.701 E(ELEC)=-28658.153 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=105.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.770 E(kin)=50.295 temperature=2.337 | | Etotal =178.643 grad(E)=0.304 E(BOND)=32.189 E(ANGL)=36.890 | | E(DIHE)=10.366 E(IMPR)=20.928 E(VDW )=44.958 E(ELEC)=137.617 | | E(HARM)=0.000 E(CDIH)=1.609 E(NCS )=0.000 E(NOE )=6.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 992685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 993394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14841.590 E(kin)=4858.746 temperature=225.796 | | Etotal =-19700.336 grad(E)=23.890 E(BOND)=1945.353 E(ANGL)=1581.670 | | E(DIHE)=4105.653 E(IMPR)=381.880 E(VDW )=1081.433 E(ELEC)=-28901.464 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=96.422 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14812.112 E(kin)=4841.735 temperature=225.005 | | Etotal =-19653.846 grad(E)=23.968 E(BOND)=1951.300 E(ANGL)=1564.674 | | E(DIHE)=4093.877 E(IMPR)=379.469 E(VDW )=1055.873 E(ELEC)=-28807.108 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=98.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.520 E(kin)=28.195 temperature=1.310 | | Etotal =35.361 grad(E)=0.146 E(BOND)=19.568 E(ANGL)=19.471 | | E(DIHE)=6.884 E(IMPR)=11.982 E(VDW )=13.023 E(ELEC)=30.265 | | E(HARM)=0.000 E(CDIH)=2.267 E(NCS )=0.000 E(NOE )=5.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14660.601 E(kin)=4868.930 temperature=226.269 | | Etotal =-19529.531 grad(E)=24.096 E(BOND)=1955.896 E(ANGL)=1580.875 | | E(DIHE)=4095.313 E(IMPR)=390.867 E(VDW )=1030.244 E(ELEC)=-28695.392 | | E(HARM)=0.000 E(CDIH)=8.760 E(NCS )=0.000 E(NOE )=103.907 | | 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 200 steps ----------------------- | E(kin)+E(total)=205.122 E(kin)=48.399 temperature=2.249 | | Etotal =171.462 grad(E)=0.283 E(BOND)=29.663 E(ANGL)=34.683 | | E(DIHE)=9.650 E(IMPR)=20.191 E(VDW )=42.158 E(ELEC)=136.356 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=7.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.01379 -0.00916 0.00247 ang. mom. [amu A/ps] : 130776.62162-108488.66870 248391.30493 kin. ener. [Kcal/mol] : 0.12084 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15289.960 E(kin)=4358.027 temperature=202.527 | | Etotal =-19647.987 grad(E)=24.059 E(BOND)=1911.534 E(ANGL)=1640.002 | | E(DIHE)=4105.653 E(IMPR)=409.716 E(VDW )=1081.433 E(ELEC)=-28901.464 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=96.422 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 994620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15911.605 E(kin)=4333.844 temperature=201.403 | | Etotal =-20245.448 grad(E)=23.062 E(BOND)=1837.929 E(ANGL)=1440.594 | | E(DIHE)=4091.222 E(IMPR)=354.042 E(VDW )=1158.683 E(ELEC)=-29228.732 | | E(HARM)=0.000 E(CDIH)=8.937 E(NCS )=0.000 E(NOE )=91.878 | | 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)=-15687.401 E(kin)=4379.274 temperature=203.514 | | Etotal =-20066.675 grad(E)=23.295 E(BOND)=1878.941 E(ANGL)=1471.509 | | E(DIHE)=4095.554 E(IMPR)=360.533 E(VDW )=1080.833 E(ELEC)=-29059.781 | | E(HARM)=0.000 E(CDIH)=8.822 E(NCS )=0.000 E(NOE )=96.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=188.991 E(kin)=43.184 temperature=2.007 | | Etotal =154.294 grad(E)=0.278 E(BOND)=42.819 E(ANGL)=38.475 | | E(DIHE)=7.433 E(IMPR)=16.931 E(VDW )=39.134 E(ELEC)=121.000 | | E(HARM)=0.000 E(CDIH)=1.969 E(NCS )=0.000 E(NOE )=7.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 995046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996200 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15981.336 E(kin)=4324.461 temperature=200.967 | | Etotal =-20305.798 grad(E)=22.637 E(BOND)=1825.791 E(ANGL)=1437.517 | | E(DIHE)=4084.791 E(IMPR)=368.953 E(VDW )=1145.774 E(ELEC)=-29296.501 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=114.972 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15957.590 E(kin)=4310.770 temperature=200.330 | | Etotal =-20268.360 grad(E)=22.924 E(BOND)=1830.677 E(ANGL)=1428.075 | | E(DIHE)=4095.279 E(IMPR)=358.924 E(VDW )=1172.238 E(ELEC)=-29265.310 | | E(HARM)=0.000 E(CDIH)=8.982 E(NCS )=0.000 E(NOE )=102.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.373 E(kin)=22.424 temperature=1.042 | | Etotal =22.570 grad(E)=0.150 E(BOND)=41.255 E(ANGL)=25.528 | | E(DIHE)=7.754 E(IMPR)=8.390 E(VDW )=15.339 E(ELEC)=41.670 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=8.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15822.495 E(kin)=4345.022 temperature=201.922 | | Etotal =-20167.517 grad(E)=23.109 E(BOND)=1854.809 E(ANGL)=1449.792 | | E(DIHE)=4095.417 E(IMPR)=359.729 E(VDW )=1126.536 E(ELEC)=-29162.546 | | E(HARM)=0.000 E(CDIH)=8.902 E(NCS )=0.000 E(NOE )=99.844 | | 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 100 steps ----------------------- | E(kin)+E(total)=190.260 E(kin)=48.549 temperature=2.256 | | Etotal =149.423 grad(E)=0.290 E(BOND)=48.477 E(ANGL)=39.213 | | E(DIHE)=7.597 E(IMPR)=13.386 E(VDW )=54.517 E(ELEC)=136.928 | | E(HARM)=0.000 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=8.645 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 996832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 998743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16068.107 E(kin)=4321.168 temperature=200.814 | | Etotal =-20389.275 grad(E)=22.688 E(BOND)=1808.820 E(ANGL)=1413.656 | | E(DIHE)=4083.746 E(IMPR)=376.650 E(VDW )=1185.044 E(ELEC)=-29366.135 | | E(HARM)=0.000 E(CDIH)=8.380 E(NCS )=0.000 E(NOE )=100.563 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16031.361 E(kin)=4314.703 temperature=200.513 | | Etotal =-20346.064 grad(E)=22.850 E(BOND)=1831.034 E(ANGL)=1417.321 | | E(DIHE)=4094.521 E(IMPR)=356.885 E(VDW )=1162.470 E(ELEC)=-29321.309 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=103.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.908 E(kin)=22.682 temperature=1.054 | | Etotal =30.393 grad(E)=0.162 E(BOND)=44.829 E(ANGL)=24.200 | | E(DIHE)=5.625 E(IMPR)=12.955 E(VDW )=18.157 E(ELEC)=39.754 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=7.232 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15892.117 E(kin)=4334.916 temperature=201.453 | | Etotal =-20227.033 grad(E)=23.023 E(BOND)=1846.884 E(ANGL)=1438.968 | | E(DIHE)=4095.118 E(IMPR)=358.781 E(VDW )=1138.514 E(ELEC)=-29215.467 | | E(HARM)=0.000 E(CDIH)=9.057 E(NCS )=0.000 E(NOE )=101.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.529 E(kin)=44.126 temperature=2.051 | | Etotal =149.255 grad(E)=0.283 E(BOND)=48.602 E(ANGL)=38.139 | | E(DIHE)=7.014 E(IMPR)=13.311 E(VDW )=48.767 E(ELEC)=136.483 | | E(HARM)=0.000 E(CDIH)=2.018 E(NCS )=0.000 E(NOE )=8.395 | | 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 999739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16083.925 E(kin)=4312.750 temperature=200.422 | | Etotal =-20396.675 grad(E)=22.733 E(BOND)=1813.165 E(ANGL)=1423.073 | | E(DIHE)=4089.251 E(IMPR)=372.565 E(VDW )=1153.406 E(ELEC)=-29364.550 | | E(HARM)=0.000 E(CDIH)=9.323 E(NCS )=0.000 E(NOE )=107.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16066.171 E(kin)=4305.681 temperature=200.094 | | Etotal =-20371.852 grad(E)=22.799 E(BOND)=1835.807 E(ANGL)=1415.487 | | E(DIHE)=4086.686 E(IMPR)=359.428 E(VDW )=1163.160 E(ELEC)=-29346.463 | | E(HARM)=0.000 E(CDIH)=8.545 E(NCS )=0.000 E(NOE )=105.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.642 E(kin)=24.973 temperature=1.161 | | Etotal =27.557 grad(E)=0.141 E(BOND)=36.791 E(ANGL)=19.020 | | E(DIHE)=4.555 E(IMPR)=11.994 E(VDW )=13.851 E(ELEC)=34.479 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=3.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15935.631 E(kin)=4327.607 temperature=201.113 | | Etotal =-20263.238 grad(E)=22.967 E(BOND)=1844.115 E(ANGL)=1433.098 | | E(DIHE)=4093.010 E(IMPR)=358.943 E(VDW )=1144.675 E(ELEC)=-29248.216 | | E(HARM)=0.000 E(CDIH)=8.929 E(NCS )=0.000 E(NOE )=102.208 | | 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)=176.839 E(kin)=42.149 temperature=1.959 | | Etotal =144.326 grad(E)=0.273 E(BOND)=46.185 E(ANGL)=35.844 | | E(DIHE)=7.444 E(IMPR)=12.997 E(VDW )=44.108 E(ELEC)=132.233 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=7.670 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : -0.00349 0.01735 -0.02258 ang. mom. [amu A/ps] : 28846.45582 -34613.47498 -69533.43519 kin. ener. [Kcal/mol] : 0.35503 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-16645.905 E(kin)=3715.709 temperature=172.677 | | Etotal =-20361.614 grad(E)=22.816 E(BOND)=1781.201 E(ANGL)=1474.683 | | E(DIHE)=4089.251 E(IMPR)=387.979 E(VDW )=1153.406 E(ELEC)=-29364.550 | | E(HARM)=0.000 E(CDIH)=9.323 E(NCS )=0.000 E(NOE )=107.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17157.068 E(kin)=3820.070 temperature=177.527 | | Etotal =-20977.138 grad(E)=21.328 E(BOND)=1706.649 E(ANGL)=1316.924 | | E(DIHE)=4088.318 E(IMPR)=324.132 E(VDW )=1099.973 E(ELEC)=-29620.316 | | E(HARM)=0.000 E(CDIH)=8.640 E(NCS )=0.000 E(NOE )=98.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16952.520 E(kin)=3829.264 temperature=177.954 | | Etotal =-20781.784 grad(E)=21.708 E(BOND)=1735.462 E(ANGL)=1323.309 | | E(DIHE)=4086.580 E(IMPR)=339.615 E(VDW )=1130.022 E(ELEC)=-29508.175 | | E(HARM)=0.000 E(CDIH)=7.680 E(NCS )=0.000 E(NOE )=103.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.173 E(kin)=37.338 temperature=1.735 | | Etotal =130.592 grad(E)=0.251 E(BOND)=25.836 E(ANGL)=38.303 | | E(DIHE)=4.342 E(IMPR)=13.410 E(VDW )=22.040 E(ELEC)=79.290 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1001247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17254.212 E(kin)=3787.706 temperature=176.023 | | Etotal =-21041.919 grad(E)=21.354 E(BOND)=1667.775 E(ANGL)=1280.944 | | E(DIHE)=4106.930 E(IMPR)=324.670 E(VDW )=1200.046 E(ELEC)=-29740.768 | | E(HARM)=0.000 E(CDIH)=9.695 E(NCS )=0.000 E(NOE )=108.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17231.157 E(kin)=3776.709 temperature=175.512 | | Etotal =-21007.866 grad(E)=21.378 E(BOND)=1707.754 E(ANGL)=1280.964 | | E(DIHE)=4103.671 E(IMPR)=319.018 E(VDW )=1208.812 E(ELEC)=-29741.637 | | E(HARM)=0.000 E(CDIH)=7.446 E(NCS )=0.000 E(NOE )=106.107 | | 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)=23.639 E(kin)=24.779 temperature=1.152 | | Etotal =24.424 grad(E)=0.109 E(BOND)=28.273 E(ANGL)=15.893 | | E(DIHE)=7.670 E(IMPR)=10.367 E(VDW )=57.041 E(ELEC)=60.539 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=5.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17091.838 E(kin)=3802.987 temperature=176.733 | | Etotal =-20894.825 grad(E)=21.543 E(BOND)=1721.608 E(ANGL)=1302.136 | | E(DIHE)=4095.125 E(IMPR)=329.316 E(VDW )=1169.417 E(ELEC)=-29624.906 | | E(HARM)=0.000 E(CDIH)=7.563 E(NCS )=0.000 E(NOE )=104.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=176.396 E(kin)=41.165 temperature=1.913 | | Etotal =146.982 grad(E)=0.254 E(BOND)=30.420 E(ANGL)=36.168 | | E(DIHE)=10.577 E(IMPR)=15.802 E(VDW )=58.495 E(ELEC)=136.389 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=5.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1002138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1002932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17294.356 E(kin)=3746.615 temperature=174.113 | | Etotal =-21040.972 grad(E)=21.492 E(BOND)=1695.834 E(ANGL)=1261.480 | | E(DIHE)=4091.869 E(IMPR)=322.763 E(VDW )=1204.042 E(ELEC)=-29723.931 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=99.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17276.940 E(kin)=3770.075 temperature=175.203 | | Etotal =-21047.015 grad(E)=21.357 E(BOND)=1700.627 E(ANGL)=1274.331 | | E(DIHE)=4092.279 E(IMPR)=324.885 E(VDW )=1217.965 E(ELEC)=-29764.320 | | E(HARM)=0.000 E(CDIH)=8.204 E(NCS )=0.000 E(NOE )=99.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.192 E(kin)=20.506 temperature=0.953 | | Etotal =26.319 grad(E)=0.131 E(BOND)=25.929 E(ANGL)=16.506 | | E(DIHE)=10.057 E(IMPR)=9.842 E(VDW )=20.713 E(ELEC)=25.290 | | E(HARM)=0.000 E(CDIH)=1.655 E(NCS )=0.000 E(NOE )=3.995 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17153.539 E(kin)=3792.016 temperature=176.223 | | Etotal =-20945.555 grad(E)=21.481 E(BOND)=1714.614 E(ANGL)=1292.868 | | E(DIHE)=4094.176 E(IMPR)=327.839 E(VDW )=1185.600 E(ELEC)=-29671.377 | | E(HARM)=0.000 E(CDIH)=7.777 E(NCS )=0.000 E(NOE )=102.948 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.762 E(kin)=38.866 temperature=1.806 | | Etotal =140.643 grad(E)=0.238 E(BOND)=30.640 E(ANGL)=33.685 | | E(DIHE)=10.492 E(IMPR)=14.252 E(VDW )=54.294 E(ELEC)=130.130 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=5.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1004395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17387.348 E(kin)=3755.568 temperature=174.529 | | Etotal =-21142.916 grad(E)=21.148 E(BOND)=1692.441 E(ANGL)=1294.114 | | E(DIHE)=4078.364 E(IMPR)=326.210 E(VDW )=1259.771 E(ELEC)=-29898.418 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=96.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17322.804 E(kin)=3777.011 temperature=175.526 | | Etotal =-21099.814 grad(E)=21.276 E(BOND)=1697.162 E(ANGL)=1285.815 | | E(DIHE)=4082.336 E(IMPR)=317.241 E(VDW )=1258.483 E(ELEC)=-29848.942 | | E(HARM)=0.000 E(CDIH)=8.456 E(NCS )=0.000 E(NOE )=99.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.766 E(kin)=18.428 temperature=0.856 | | Etotal =40.511 grad(E)=0.145 E(BOND)=22.381 E(ANGL)=19.784 | | E(DIHE)=4.016 E(IMPR)=12.924 E(VDW )=25.569 E(ELEC)=33.748 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=5.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17195.855 E(kin)=3788.265 temperature=176.049 | | Etotal =-20984.120 grad(E)=21.430 E(BOND)=1710.251 E(ANGL)=1291.105 | | E(DIHE)=4091.216 E(IMPR)=325.190 E(VDW )=1203.820 E(ELEC)=-29715.768 | | E(HARM)=0.000 E(CDIH)=7.946 E(NCS )=0.000 E(NOE )=102.120 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.270 E(kin)=35.497 temperature=1.650 | | Etotal =140.383 grad(E)=0.236 E(BOND)=29.774 E(ANGL)=30.955 | | E(DIHE)=10.625 E(IMPR)=14.668 E(VDW )=58.055 E(ELEC)=137.466 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=5.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.00316 -0.01405 0.01017 ang. mom. [amu A/ps] : 144416.82326 357539.16800 127372.81767 kin. ener. [Kcal/mol] : 0.13407 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-17866.063 E(kin)=3225.642 temperature=149.902 | | Etotal =-21091.705 grad(E)=21.330 E(BOND)=1677.414 E(ANGL)=1345.407 | | E(DIHE)=4078.364 E(IMPR)=341.154 E(VDW )=1259.771 E(ELEC)=-29898.418 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=96.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18433.739 E(kin)=3259.505 temperature=151.476 | | Etotal =-21693.244 grad(E)=19.862 E(BOND)=1571.900 E(ANGL)=1131.823 | | E(DIHE)=4087.820 E(IMPR)=282.344 E(VDW )=1264.196 E(ELEC)=-30142.157 | | E(HARM)=0.000 E(CDIH)=6.475 E(NCS )=0.000 E(NOE )=104.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18214.745 E(kin)=3297.033 temperature=153.220 | | Etotal =-21511.778 grad(E)=20.249 E(BOND)=1601.548 E(ANGL)=1198.018 | | E(DIHE)=4087.081 E(IMPR)=299.440 E(VDW )=1209.011 E(ELEC)=-30015.056 | | E(HARM)=0.000 E(CDIH)=8.731 E(NCS )=0.000 E(NOE )=99.448 | | 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)=171.373 E(kin)=39.117 temperature=1.818 | | Etotal =145.056 grad(E)=0.302 E(BOND)=28.742 E(ANGL)=44.426 | | E(DIHE)=5.768 E(IMPR)=12.865 E(VDW )=31.378 E(ELEC)=57.026 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=5.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1007165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18505.622 E(kin)=3232.259 temperature=150.210 | | Etotal =-21737.880 grad(E)=19.680 E(BOND)=1580.656 E(ANGL)=1148.331 | | E(DIHE)=4079.301 E(IMPR)=285.124 E(VDW )=1310.690 E(ELEC)=-30242.537 | | E(HARM)=0.000 E(CDIH)=8.185 E(NCS )=0.000 E(NOE )=92.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18464.100 E(kin)=3235.829 temperature=150.376 | | Etotal =-21699.929 grad(E)=19.883 E(BOND)=1572.843 E(ANGL)=1154.335 | | E(DIHE)=4086.606 E(IMPR)=283.965 E(VDW )=1315.163 E(ELEC)=-30213.262 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=93.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.187 E(kin)=22.448 temperature=1.043 | | Etotal =28.297 grad(E)=0.187 E(BOND)=18.376 E(ANGL)=20.222 | | E(DIHE)=5.296 E(IMPR)=7.226 E(VDW )=21.055 E(ELEC)=29.755 | | E(HARM)=0.000 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=7.148 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18339.423 E(kin)=3266.431 temperature=151.798 | | Etotal =-21605.854 grad(E)=20.066 E(BOND)=1587.196 E(ANGL)=1176.177 | | E(DIHE)=4086.843 E(IMPR)=291.703 E(VDW )=1262.087 E(ELEC)=-30114.159 | | E(HARM)=0.000 E(CDIH)=7.960 E(NCS )=0.000 E(NOE )=96.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.153 E(kin)=44.198 temperature=2.054 | | Etotal =140.610 grad(E)=0.310 E(BOND)=28.069 E(ANGL)=40.845 | | E(DIHE)=5.542 E(IMPR)=12.989 E(VDW )=59.422 E(ELEC)=109.042 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=7.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1008342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18535.024 E(kin)=3248.303 temperature=150.955 | | Etotal =-21783.327 grad(E)=19.621 E(BOND)=1578.494 E(ANGL)=1136.487 | | E(DIHE)=4097.319 E(IMPR)=275.491 E(VDW )=1322.372 E(ELEC)=-30294.583 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=92.848 | | 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)=-18506.939 E(kin)=3231.634 temperature=150.181 | | Etotal =-21738.572 grad(E)=19.801 E(BOND)=1572.579 E(ANGL)=1155.252 | | E(DIHE)=4087.371 E(IMPR)=281.924 E(VDW )=1354.556 E(ELEC)=-30295.934 | | E(HARM)=0.000 E(CDIH)=7.646 E(NCS )=0.000 E(NOE )=98.034 | | 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)=18.688 E(kin)=21.997 temperature=1.022 | | Etotal =29.726 grad(E)=0.173 E(BOND)=18.512 E(ANGL)=14.987 | | E(DIHE)=5.257 E(IMPR)=5.840 E(VDW )=21.218 E(ELEC)=30.269 | | E(HARM)=0.000 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=5.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18395.261 E(kin)=3254.832 temperature=151.259 | | Etotal =-21650.093 grad(E)=19.978 E(BOND)=1582.323 E(ANGL)=1169.202 | | E(DIHE)=4087.019 E(IMPR)=288.443 E(VDW )=1292.910 E(ELEC)=-30174.751 | | E(HARM)=0.000 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=96.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.009 E(kin)=41.626 temperature=1.934 | | Etotal =131.870 grad(E)=0.300 E(BOND)=26.210 E(ANGL)=35.839 | | E(DIHE)=5.455 E(IMPR)=12.046 E(VDW )=66.364 E(ELEC)=124.799 | | E(HARM)=0.000 E(CDIH)=1.539 E(NCS )=0.000 E(NOE )=6.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1010523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18525.370 E(kin)=3217.083 temperature=149.505 | | Etotal =-21742.453 grad(E)=19.951 E(BOND)=1602.654 E(ANGL)=1145.113 | | E(DIHE)=4094.845 E(IMPR)=298.892 E(VDW )=1302.223 E(ELEC)=-30290.927 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=97.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18506.592 E(kin)=3226.499 temperature=149.942 | | Etotal =-21733.091 grad(E)=19.787 E(BOND)=1571.054 E(ANGL)=1156.579 | | E(DIHE)=4082.900 E(IMPR)=290.696 E(VDW )=1318.970 E(ELEC)=-30256.392 | | E(HARM)=0.000 E(CDIH)=7.452 E(NCS )=0.000 E(NOE )=95.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.655 E(kin)=19.318 temperature=0.898 | | Etotal =23.360 grad(E)=0.119 E(BOND)=19.623 E(ANGL)=15.562 | | E(DIHE)=7.737 E(IMPR)=11.141 E(VDW )=14.829 E(ELEC)=19.995 | | E(HARM)=0.000 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=5.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18423.094 E(kin)=3247.749 temperature=150.930 | | Etotal =-21670.843 grad(E)=19.930 E(BOND)=1579.506 E(ANGL)=1166.046 | | E(DIHE)=4085.989 E(IMPR)=289.006 E(VDW )=1299.425 E(ELEC)=-30195.161 | | E(HARM)=0.000 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=96.591 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.435 E(kin)=39.285 temperature=1.826 | | Etotal =120.292 grad(E)=0.279 E(BOND)=25.205 E(ANGL)=32.461 | | E(DIHE)=6.361 E(IMPR)=11.866 E(VDW )=59.038 E(ELEC)=114.153 | | E(HARM)=0.000 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=6.575 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : -0.02068 -0.01084 -0.02593 ang. mom. [amu A/ps] : -9515.12001 77731.47049 124276.48016 kin. ener. [Kcal/mol] : 0.52524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-18995.966 E(kin)=2692.529 temperature=125.127 | | Etotal =-21688.495 grad(E)=20.164 E(BOND)=1602.654 E(ANGL)=1189.623 | | E(DIHE)=4094.845 E(IMPR)=308.340 E(VDW )=1302.223 E(ELEC)=-30290.927 | | E(HARM)=0.000 E(CDIH)=7.352 E(NCS )=0.000 E(NOE )=97.394 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1012651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19615.152 E(kin)=2695.056 temperature=125.245 | | Etotal =-22310.208 grad(E)=18.560 E(BOND)=1461.382 E(ANGL)=1051.632 | | E(DIHE)=4088.080 E(IMPR)=244.742 E(VDW )=1416.359 E(ELEC)=-30669.642 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=89.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19373.778 E(kin)=2764.777 temperature=128.485 | | Etotal =-22138.555 grad(E)=18.763 E(BOND)=1472.430 E(ANGL)=1070.409 | | E(DIHE)=4084.829 E(IMPR)=272.280 E(VDW )=1358.139 E(ELEC)=-30496.577 | | E(HARM)=0.000 E(CDIH)=7.149 E(NCS )=0.000 E(NOE )=92.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.158 E(kin)=38.191 temperature=1.775 | | Etotal =154.822 grad(E)=0.366 E(BOND)=23.561 E(ANGL)=34.587 | | E(DIHE)=7.506 E(IMPR)=14.542 E(VDW )=29.847 E(ELEC)=115.463 | | E(HARM)=0.000 E(CDIH)=1.404 E(NCS )=0.000 E(NOE )=6.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015015 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19722.150 E(kin)=2681.648 temperature=124.622 | | Etotal =-22403.798 grad(E)=18.157 E(BOND)=1478.858 E(ANGL)=1020.078 | | E(DIHE)=4084.175 E(IMPR)=249.127 E(VDW )=1499.120 E(ELEC)=-30829.135 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=89.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19669.472 E(kin)=2702.071 temperature=125.571 | | Etotal =-22371.543 grad(E)=18.292 E(BOND)=1452.931 E(ANGL)=1034.520 | | E(DIHE)=4087.094 E(IMPR)=249.386 E(VDW )=1503.229 E(ELEC)=-30797.099 | | E(HARM)=0.000 E(CDIH)=6.534 E(NCS )=0.000 E(NOE )=91.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.788 E(kin)=16.237 temperature=0.755 | | Etotal =38.499 grad(E)=0.135 E(BOND)=13.067 E(ANGL)=17.342 | | E(DIHE)=4.980 E(IMPR)=6.146 E(VDW )=33.754 E(ELEC)=71.202 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=5.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19521.625 E(kin)=2733.424 temperature=127.028 | | Etotal =-22255.049 grad(E)=18.527 E(BOND)=1462.681 E(ANGL)=1052.464 | | E(DIHE)=4085.961 E(IMPR)=260.833 E(VDW )=1430.684 E(ELEC)=-30646.838 | | E(HARM)=0.000 E(CDIH)=6.841 E(NCS )=0.000 E(NOE )=92.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=198.173 E(kin)=42.943 temperature=1.996 | | Etotal =162.163 grad(E)=0.363 E(BOND)=21.401 E(ANGL)=32.719 | | E(DIHE)=6.469 E(IMPR)=15.989 E(VDW )=79.233 E(ELEC)=178.267 | | E(HARM)=0.000 E(CDIH)=1.205 E(NCS )=0.000 E(NOE )=6.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1015691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19713.035 E(kin)=2709.353 temperature=125.909 | | Etotal =-22422.388 grad(E)=18.320 E(BOND)=1422.455 E(ANGL)=1021.086 | | E(DIHE)=4078.860 E(IMPR)=265.454 E(VDW )=1458.313 E(ELEC)=-30762.399 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=89.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19707.758 E(kin)=2689.786 temperature=125.000 | | Etotal =-22397.544 grad(E)=18.244 E(BOND)=1438.630 E(ANGL)=1023.208 | | E(DIHE)=4088.897 E(IMPR)=256.126 E(VDW )=1492.379 E(ELEC)=-30796.128 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=92.775 | | 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)=10.715 E(kin)=14.525 temperature=0.675 | | Etotal =17.210 grad(E)=0.117 E(BOND)=19.875 E(ANGL)=12.173 | | E(DIHE)=5.563 E(IMPR)=7.065 E(VDW )=14.894 E(ELEC)=20.734 | | E(HARM)=0.000 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=3.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19583.669 E(kin)=2718.878 temperature=126.352 | | Etotal =-22302.547 grad(E)=18.433 E(BOND)=1454.664 E(ANGL)=1042.712 | | E(DIHE)=4086.940 E(IMPR)=259.264 E(VDW )=1451.249 E(ELEC)=-30696.602 | | E(HARM)=0.000 E(CDIH)=6.751 E(NCS )=0.000 E(NOE )=92.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.171 E(kin)=41.508 temperature=1.929 | | Etotal =148.802 grad(E)=0.332 E(BOND)=23.781 E(ANGL)=30.875 | | E(DIHE)=6.335 E(IMPR)=13.856 E(VDW )=71.449 E(ELEC)=162.118 | | E(HARM)=0.000 E(CDIH)=1.230 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19670.679 E(kin)=2694.685 temperature=125.228 | | Etotal =-22365.364 grad(E)=18.560 E(BOND)=1482.357 E(ANGL)=1037.287 | | E(DIHE)=4084.968 E(IMPR)=265.637 E(VDW )=1419.456 E(ELEC)=-30756.772 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=93.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19695.513 E(kin)=2684.571 temperature=124.758 | | Etotal =-22380.084 grad(E)=18.258 E(BOND)=1442.051 E(ANGL)=1024.475 | | E(DIHE)=4090.619 E(IMPR)=257.754 E(VDW )=1420.939 E(ELEC)=-30716.356 | | E(HARM)=0.000 E(CDIH)=6.778 E(NCS )=0.000 E(NOE )=93.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.113 E(kin)=15.438 temperature=0.717 | | Etotal =26.213 grad(E)=0.106 E(BOND)=16.769 E(ANGL)=15.271 | | E(DIHE)=7.463 E(IMPR)=9.029 E(VDW )=14.211 E(ELEC)=23.942 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=5.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19611.630 E(kin)=2710.301 temperature=125.953 | | Etotal =-22321.931 grad(E)=18.389 E(BOND)=1451.511 E(ANGL)=1038.153 | | E(DIHE)=4087.859 E(IMPR)=258.887 E(VDW )=1443.672 E(ELEC)=-30701.540 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=92.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.088 E(kin)=39.654 temperature=1.843 | | Etotal =133.812 grad(E)=0.302 E(BOND)=22.897 E(ANGL)=28.907 | | E(DIHE)=6.824 E(IMPR)=12.838 E(VDW )=63.652 E(ELEC)=141.167 | | E(HARM)=0.000 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=5.377 | | 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] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : -0.00647 -0.02559 0.01372 ang. mom. [amu A/ps] : -97053.52390 -47390.64748 10699.93643 kin. ener. [Kcal/mol] : 0.38161 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-20166.105 E(kin)=2160.946 temperature=100.424 | | Etotal =-22327.051 grad(E)=18.710 E(BOND)=1482.357 E(ANGL)=1075.600 | | E(DIHE)=4084.968 E(IMPR)=265.637 E(VDW )=1419.456 E(ELEC)=-30756.772 | | E(HARM)=0.000 E(CDIH)=8.172 E(NCS )=0.000 E(NOE )=93.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1017118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20783.279 E(kin)=2184.757 temperature=101.530 | | Etotal =-22968.036 grad(E)=16.641 E(BOND)=1331.148 E(ANGL)=871.150 | | E(DIHE)=4079.174 E(IMPR)=224.576 E(VDW )=1466.304 E(ELEC)=-31036.258 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=88.801 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20556.586 E(kin)=2226.942 temperature=103.491 | | Etotal =-22783.527 grad(E)=16.962 E(BOND)=1338.312 E(ANGL)=928.158 | | E(DIHE)=4085.161 E(IMPR)=235.382 E(VDW )=1381.294 E(ELEC)=-30851.539 | | E(HARM)=0.000 E(CDIH)=6.453 E(NCS )=0.000 E(NOE )=93.252 | | 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 50 steps ----------------------- | E(kin)+E(total)=181.734 E(kin)=40.809 temperature=1.896 | | Etotal =149.139 grad(E)=0.426 E(BOND)=28.173 E(ANGL)=41.969 | | E(DIHE)=4.930 E(IMPR)=7.717 E(VDW )=34.047 E(ELEC)=97.105 | | E(HARM)=0.000 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=2.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1017871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20889.181 E(kin)=2154.741 temperature=100.135 | | Etotal =-23043.922 grad(E)=16.331 E(BOND)=1362.399 E(ANGL)=874.161 | | E(DIHE)=4074.761 E(IMPR)=221.860 E(VDW )=1615.425 E(ELEC)=-31285.619 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=88.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20844.890 E(kin)=2163.396 temperature=100.537 | | Etotal =-23008.285 grad(E)=16.451 E(BOND)=1312.822 E(ANGL)=888.275 | | E(DIHE)=4084.265 E(IMPR)=223.789 E(VDW )=1564.029 E(ELEC)=-31174.896 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=88.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.059 E(kin)=14.842 temperature=0.690 | | Etotal =27.628 grad(E)=0.151 E(BOND)=23.001 E(ANGL)=13.710 | | E(DIHE)=4.615 E(IMPR)=5.113 E(VDW )=44.458 E(ELEC)=75.307 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=1.459 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20700.738 E(kin)=2195.169 temperature=102.014 | | Etotal =-22895.906 grad(E)=16.707 E(BOND)=1325.567 E(ANGL)=908.217 | | E(DIHE)=4084.713 E(IMPR)=229.586 E(VDW )=1472.661 E(ELEC)=-31013.218 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=90.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.992 E(kin)=44.185 temperature=2.053 | | Etotal =155.345 grad(E)=0.409 E(BOND)=28.702 E(ANGL)=37.045 | | E(DIHE)=4.796 E(IMPR)=8.744 E(VDW )=99.579 E(ELEC)=183.549 | | E(HARM)=0.000 E(CDIH)=1.096 E(NCS )=0.000 E(NOE )=3.424 | | 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 1019144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20886.334 E(kin)=2161.966 temperature=100.471 | | Etotal =-23048.300 grad(E)=16.403 E(BOND)=1321.160 E(ANGL)=885.356 | | E(DIHE)=4077.898 E(IMPR)=225.747 E(VDW )=1536.616 E(ELEC)=-31192.251 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=92.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20899.988 E(kin)=2151.732 temperature=99.995 | | Etotal =-23051.720 grad(E)=16.362 E(BOND)=1309.160 E(ANGL)=897.341 | | E(DIHE)=4071.984 E(IMPR)=225.332 E(VDW )=1606.754 E(ELEC)=-31263.295 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=94.832 | | 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)=8.543 E(kin)=15.235 temperature=0.708 | | Etotal =16.698 grad(E)=0.129 E(BOND)=17.505 E(ANGL)=11.702 | | E(DIHE)=5.788 E(IMPR)=6.316 E(VDW )=29.362 E(ELEC)=43.669 | | E(HARM)=0.000 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=3.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20767.154 E(kin)=2180.690 temperature=101.341 | | Etotal =-22947.844 grad(E)=16.592 E(BOND)=1320.098 E(ANGL)=904.591 | | E(DIHE)=4080.470 E(IMPR)=228.168 E(VDW )=1517.359 E(ELEC)=-31096.577 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=92.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.215 E(kin)=42.405 temperature=1.971 | | Etotal =146.888 grad(E)=0.379 E(BOND)=26.668 E(ANGL)=31.413 | | E(DIHE)=7.906 E(IMPR)=8.263 E(VDW )=104.373 E(ELEC)=192.336 | | E(HARM)=0.000 E(CDIH)=1.130 E(NCS )=0.000 E(NOE )=4.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20887.198 E(kin)=2112.892 temperature=98.190 | | Etotal =-23000.090 grad(E)=16.617 E(BOND)=1312.259 E(ANGL)=897.048 | | E(DIHE)=4090.508 E(IMPR)=232.939 E(VDW )=1480.565 E(ELEC)=-31118.314 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=100.284 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20898.832 E(kin)=2151.189 temperature=99.970 | | Etotal =-23050.021 grad(E)=16.360 E(BOND)=1307.676 E(ANGL)=883.594 | | E(DIHE)=4081.180 E(IMPR)=221.389 E(VDW )=1495.604 E(ELEC)=-31137.608 | | E(HARM)=0.000 E(CDIH)=5.216 E(NCS )=0.000 E(NOE )=92.930 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.607 E(kin)=16.416 temperature=0.763 | | Etotal =17.101 grad(E)=0.157 E(BOND)=19.789 E(ANGL)=11.184 | | E(DIHE)=4.770 E(IMPR)=7.100 E(VDW )=15.460 E(ELEC)=23.599 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=4.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20800.074 E(kin)=2173.315 temperature=100.998 | | Etotal =-22973.388 grad(E)=16.534 E(BOND)=1316.992 E(ANGL)=899.342 | | E(DIHE)=4080.647 E(IMPR)=226.473 E(VDW )=1511.920 E(ELEC)=-31106.835 | | E(HARM)=0.000 E(CDIH)=5.811 E(NCS )=0.000 E(NOE )=92.260 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.434 E(kin)=39.739 temperature=1.847 | | Etotal =134.954 grad(E)=0.352 E(BOND)=25.694 E(ANGL)=29.224 | | E(DIHE)=7.257 E(IMPR)=8.511 E(VDW )=91.208 E(ELEC)=167.928 | | E(HARM)=0.000 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=4.208 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.00205 -0.00805 0.00407 ang. mom. [amu A/ps] : 14117.32651 99168.11960 65885.14467 kin. ener. [Kcal/mol] : 0.03690 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-21386.824 E(kin)=1613.266 temperature=74.972 | | Etotal =-23000.090 grad(E)=16.617 E(BOND)=1312.259 E(ANGL)=897.048 | | E(DIHE)=4090.508 E(IMPR)=232.939 E(VDW )=1480.565 E(ELEC)=-31118.314 | | E(HARM)=0.000 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=100.284 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1021281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21987.354 E(kin)=1642.620 temperature=76.336 | | Etotal =-23629.975 grad(E)=14.284 E(BOND)=1189.133 E(ANGL)=767.655 | | E(DIHE)=4063.232 E(IMPR)=183.564 E(VDW )=1520.249 E(ELEC)=-31447.993 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=89.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21771.230 E(kin)=1686.986 temperature=78.398 | | Etotal =-23458.216 grad(E)=14.711 E(BOND)=1194.581 E(ANGL)=800.150 | | E(DIHE)=4071.250 E(IMPR)=199.125 E(VDW )=1480.024 E(ELEC)=-31295.953 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=87.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.704 E(kin)=43.245 temperature=2.010 | | Etotal =151.000 grad(E)=0.488 E(BOND)=30.799 E(ANGL)=31.397 | | E(DIHE)=9.513 E(IMPR)=10.186 E(VDW )=11.357 E(ELEC)=87.622 | | E(HARM)=0.000 E(CDIH)=1.078 E(NCS )=0.000 E(NOE )=5.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1021566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22057.351 E(kin)=1626.540 temperature=75.589 | | Etotal =-23683.891 grad(E)=13.911 E(BOND)=1215.092 E(ANGL)=742.274 | | E(DIHE)=4061.165 E(IMPR)=191.290 E(VDW )=1633.701 E(ELEC)=-31623.053 | | E(HARM)=0.000 E(CDIH)=6.711 E(NCS )=0.000 E(NOE )=88.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22024.245 E(kin)=1621.338 temperature=75.347 | | Etotal =-23645.583 grad(E)=14.195 E(BOND)=1175.291 E(ANGL)=767.171 | | E(DIHE)=4064.054 E(IMPR)=188.506 E(VDW )=1607.127 E(ELEC)=-31545.025 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=91.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.802 E(kin)=18.215 temperature=0.846 | | Etotal =27.349 grad(E)=0.265 E(BOND)=21.856 E(ANGL)=14.258 | | E(DIHE)=3.026 E(IMPR)=4.456 E(VDW )=37.231 E(ELEC)=60.775 | | E(HARM)=0.000 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=3.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21897.738 E(kin)=1654.162 temperature=76.872 | | Etotal =-23551.900 grad(E)=14.453 E(BOND)=1184.936 E(ANGL)=783.660 | | E(DIHE)=4067.652 E(IMPR)=193.815 E(VDW )=1543.575 E(ELEC)=-31420.489 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=89.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.862 E(kin)=46.673 temperature=2.169 | | Etotal =143.356 grad(E)=0.470 E(BOND)=28.393 E(ANGL)=29.435 | | E(DIHE)=7.923 E(IMPR)=9.487 E(VDW )=69.256 E(ELEC)=145.585 | | E(HARM)=0.000 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=5.264 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1022504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22065.491 E(kin)=1618.013 temperature=75.192 | | Etotal =-23683.503 grad(E)=14.075 E(BOND)=1174.366 E(ANGL)=756.648 | | E(DIHE)=4072.123 E(IMPR)=189.612 E(VDW )=1555.783 E(ELEC)=-31527.414 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=91.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22067.911 E(kin)=1615.049 temperature=75.055 | | Etotal =-23682.960 grad(E)=14.104 E(BOND)=1166.353 E(ANGL)=763.172 | | E(DIHE)=4062.760 E(IMPR)=190.623 E(VDW )=1606.495 E(ELEC)=-31565.419 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=88.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.573 E(kin)=14.285 temperature=0.664 | | Etotal =14.841 grad(E)=0.217 E(BOND)=18.397 E(ANGL)=14.377 | | E(DIHE)=7.408 E(IMPR)=4.698 E(VDW )=25.581 E(ELEC)=31.957 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21954.462 E(kin)=1641.124 temperature=76.266 | | Etotal =-23595.587 grad(E)=14.337 E(BOND)=1178.742 E(ANGL)=776.831 | | E(DIHE)=4066.021 E(IMPR)=192.751 E(VDW )=1564.548 E(ELEC)=-31468.799 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=89.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.794 E(kin)=43.130 temperature=2.004 | | Etotal =132.632 grad(E)=0.436 E(BOND)=26.963 E(ANGL)=27.199 | | E(DIHE)=8.091 E(IMPR)=8.344 E(VDW )=65.540 E(ELEC)=138.340 | | E(HARM)=0.000 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=5.011 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1022902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22039.515 E(kin)=1604.890 temperature=74.583 | | Etotal =-23644.405 grad(E)=14.406 E(BOND)=1199.047 E(ANGL)=787.890 | | E(DIHE)=4068.606 E(IMPR)=190.004 E(VDW )=1573.039 E(ELEC)=-31554.954 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=86.021 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-22043.380 E(kin)=1610.956 temperature=74.864 | | Etotal =-23654.336 grad(E)=14.168 E(BOND)=1168.543 E(ANGL)=770.270 | | E(DIHE)=4072.653 E(IMPR)=190.169 E(VDW )=1559.569 E(ELEC)=-31509.952 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=89.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.431 E(kin)=13.492 temperature=0.627 | | Etotal =13.878 grad(E)=0.181 E(BOND)=17.512 E(ANGL)=11.941 | | E(DIHE)=3.523 E(IMPR)=5.615 E(VDW )=16.877 E(ELEC)=30.122 | | E(HARM)=0.000 E(CDIH)=1.367 E(NCS )=0.000 E(NOE )=4.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21976.691 E(kin)=1633.582 temperature=75.916 | | Etotal =-23610.274 grad(E)=14.294 E(BOND)=1176.192 E(ANGL)=775.191 | | E(DIHE)=4067.679 E(IMPR)=192.106 E(VDW )=1563.304 E(ELEC)=-31479.087 | | E(HARM)=0.000 E(CDIH)=5.026 E(NCS )=0.000 E(NOE )=89.317 | | 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 200 steps ----------------------- | E(kin)+E(total)=151.224 E(kin)=40.141 temperature=1.865 | | Etotal =117.850 grad(E)=0.395 E(BOND)=25.326 E(ANGL)=24.466 | | E(DIHE)=7.775 E(IMPR)=7.832 E(VDW )=57.423 E(ELEC)=122.057 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=4.908 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : -0.00251 0.00207 -0.00101 ang. mom. [amu A/ps] : 118567.22181 59001.69788 31161.40172 kin. ener. [Kcal/mol] : 0.00502 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-22575.247 E(kin)=1069.158 temperature=49.686 | | Etotal =-23644.405 grad(E)=14.406 E(BOND)=1199.047 E(ANGL)=787.890 | | E(DIHE)=4068.606 E(IMPR)=190.004 E(VDW )=1573.039 E(ELEC)=-31554.954 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=86.021 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1024633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23145.636 E(kin)=1090.889 temperature=50.696 | | Etotal =-24236.525 grad(E)=11.730 E(BOND)=1052.239 E(ANGL)=625.823 | | E(DIHE)=4067.196 E(IMPR)=164.248 E(VDW )=1560.015 E(ELEC)=-31791.670 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=81.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22947.505 E(kin)=1145.128 temperature=53.216 | | Etotal =-24092.633 grad(E)=12.182 E(BOND)=1055.604 E(ANGL)=665.620 | | E(DIHE)=4069.997 E(IMPR)=163.467 E(VDW )=1523.130 E(ELEC)=-31658.405 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=83.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.101 E(kin)=43.049 temperature=2.001 | | Etotal =140.570 grad(E)=0.552 E(BOND)=30.037 E(ANGL)=31.741 | | E(DIHE)=3.668 E(IMPR)=6.691 E(VDW )=21.416 E(ELEC)=73.966 | | E(HARM)=0.000 E(CDIH)=0.847 E(NCS )=0.000 E(NOE )=2.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23221.487 E(kin)=1080.861 temperature=50.230 | | Etotal =-24302.348 grad(E)=11.326 E(BOND)=1064.811 E(ANGL)=626.664 | | E(DIHE)=4061.227 E(IMPR)=152.848 E(VDW )=1731.000 E(ELEC)=-32026.251 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=84.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23190.195 E(kin)=1084.546 temperature=50.401 | | Etotal =-24274.741 grad(E)=11.575 E(BOND)=1032.694 E(ANGL)=631.967 | | E(DIHE)=4062.358 E(IMPR)=158.561 E(VDW )=1670.406 E(ELEC)=-31916.377 | | E(HARM)=0.000 E(CDIH)=3.882 E(NCS )=0.000 E(NOE )=81.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.743 E(kin)=12.614 temperature=0.586 | | Etotal =23.321 grad(E)=0.239 E(BOND)=22.059 E(ANGL)=10.894 | | E(DIHE)=4.071 E(IMPR)=3.670 E(VDW )=55.376 E(ELEC)=78.958 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=1.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23068.850 E(kin)=1114.837 temperature=51.809 | | Etotal =-24183.687 grad(E)=11.879 E(BOND)=1044.149 E(ANGL)=648.794 | | E(DIHE)=4066.177 E(IMPR)=161.014 E(VDW )=1596.768 E(ELEC)=-31787.391 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=82.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.044 E(kin)=43.860 temperature=2.038 | | Etotal =135.804 grad(E)=0.522 E(BOND)=28.734 E(ANGL)=29.090 | | E(DIHE)=5.440 E(IMPR)=5.927 E(VDW )=84.765 E(ELEC)=149.967 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=2.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1027240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23220.115 E(kin)=1082.134 temperature=50.289 | | Etotal =-24302.249 grad(E)=11.380 E(BOND)=1042.145 E(ANGL)=637.370 | | E(DIHE)=4064.846 E(IMPR)=147.202 E(VDW )=1659.430 E(ELEC)=-31945.447 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=88.421 | | 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)=-23222.265 E(kin)=1075.836 temperature=49.996 | | Etotal =-24298.101 grad(E)=11.497 E(BOND)=1032.323 E(ANGL)=631.369 | | E(DIHE)=4063.065 E(IMPR)=155.552 E(VDW )=1713.814 E(ELEC)=-31982.795 | | E(HARM)=0.000 E(CDIH)=3.433 E(NCS )=0.000 E(NOE )=85.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.904 E(kin)=10.027 temperature=0.466 | | Etotal =10.616 grad(E)=0.186 E(BOND)=20.469 E(ANGL)=8.620 | | E(DIHE)=3.962 E(IMPR)=5.223 E(VDW )=18.477 E(ELEC)=23.951 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23119.988 E(kin)=1101.836 temperature=51.205 | | Etotal =-24221.825 grad(E)=11.751 E(BOND)=1040.207 E(ANGL)=642.985 | | E(DIHE)=4065.140 E(IMPR)=159.193 E(VDW )=1635.783 E(ELEC)=-31852.525 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=83.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.454 E(kin)=40.670 temperature=1.890 | | Etotal =123.457 grad(E)=0.475 E(BOND)=26.855 E(ANGL)=25.620 | | E(DIHE)=5.207 E(IMPR)=6.257 E(VDW )=89.153 E(ELEC)=153.849 | | E(HARM)=0.000 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=2.748 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1028318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23171.169 E(kin)=1059.424 temperature=49.234 | | Etotal =-24230.593 grad(E)=11.896 E(BOND)=1060.391 E(ANGL)=650.565 | | E(DIHE)=4072.876 E(IMPR)=155.811 E(VDW )=1641.685 E(ELEC)=-31904.351 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=89.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23200.646 E(kin)=1069.911 temperature=49.721 | | Etotal =-24270.557 grad(E)=11.559 E(BOND)=1030.729 E(ANGL)=635.906 | | E(DIHE)=4064.198 E(IMPR)=154.319 E(VDW )=1645.893 E(ELEC)=-31891.478 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=85.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.827 E(kin)=7.137 temperature=0.332 | | Etotal =17.517 grad(E)=0.142 E(BOND)=20.978 E(ANGL)=10.399 | | E(DIHE)=4.252 E(IMPR)=3.545 E(VDW )=13.361 E(ELEC)=20.550 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=3.795 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23140.153 E(kin)=1093.855 temperature=50.834 | | Etotal =-24234.008 grad(E)=11.703 E(BOND)=1037.837 E(ANGL)=641.215 | | E(DIHE)=4064.905 E(IMPR)=157.975 E(VDW )=1638.311 E(ELEC)=-31862.264 | | E(HARM)=0.000 E(CDIH)=4.003 E(NCS )=0.000 E(NOE )=84.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.607 E(kin)=38.005 temperature=1.766 | | Etotal =109.331 grad(E)=0.426 E(BOND)=25.841 E(ANGL)=22.994 | | E(DIHE)=5.002 E(IMPR)=6.079 E(VDW )=77.621 E(ELEC)=134.693 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=3.150 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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 7219 SELRPN: 1477 atoms have been selected out of 7219 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 7219 SELRPN: 1477 atoms have been selected out of 7219 SELRPN: 1477 atoms have been selected out of 7219 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 SELRPN: 7219 atoms have been selected out of 7219 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 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 SELRPN: 8 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 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 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 SELRPN: 26 atoms have been selected out of 7219 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 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 SELRPN: 2 atoms have been selected out of 7219 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 170 atoms have been selected out of 7219 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 SELRPN: 188 atoms have been selected out of 7219 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7219 atoms have been selected out of 7219 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= 21657 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 velocity [A/ps] : 0.00469 0.00278 -0.00138 ang. mom. [amu A/ps] : -34542.66537 59792.88182 107878.54562 kin. ener. [Kcal/mol] : 0.01365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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)=-23694.659 E(kin)=535.934 temperature=24.906 | | Etotal =-24230.593 grad(E)=11.896 E(BOND)=1060.391 E(ANGL)=650.565 | | E(DIHE)=4072.876 E(IMPR)=155.811 E(VDW )=1641.685 E(ELEC)=-31904.351 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=89.127 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-24290.252 E(kin)=564.281 temperature=26.223 | | Etotal =-24854.534 grad(E)=8.239 E(BOND)=902.963 E(ANGL)=514.656 | | E(DIHE)=4054.876 E(IMPR)=121.941 E(VDW )=1680.261 E(ELEC)=-32214.842 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=81.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24084.099 E(kin)=610.533 temperature=28.373 | | Etotal =-24694.632 grad(E)=8.916 E(BOND)=916.565 E(ANGL)=536.525 | | E(DIHE)=4061.263 E(IMPR)=129.400 E(VDW )=1627.763 E(ELEC)=-32052.127 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=82.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.611 E(kin)=44.519 temperature=2.069 | | Etotal =141.533 grad(E)=0.746 E(BOND)=27.437 E(ANGL)=29.773 | | E(DIHE)=5.531 E(IMPR)=6.376 E(VDW )=17.978 E(ELEC)=90.121 | | E(HARM)=0.000 E(CDIH)=0.626 E(NCS )=0.000 E(NOE )=1.534 | | 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 1029229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-24354.704 E(kin)=544.221 temperature=25.291 | | Etotal =-24898.925 grad(E)=7.760 E(BOND)=914.511 E(ANGL)=498.165 | | E(DIHE)=4056.383 E(IMPR)=120.432 E(VDW )=1770.978 E(ELEC)=-32342.377 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=80.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24333.010 E(kin)=545.035 temperature=25.329 | | Etotal =-24878.046 grad(E)=8.057 E(BOND)=892.935 E(ANGL)=506.802 | | E(DIHE)=4056.582 E(IMPR)=124.640 E(VDW )=1742.539 E(ELEC)=-32286.369 | | E(HARM)=0.000 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=81.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.202 E(kin)=11.144 temperature=0.518 | | Etotal =17.468 grad(E)=0.272 E(BOND)=16.020 E(ANGL)=8.463 | | E(DIHE)=2.425 E(IMPR)=3.631 E(VDW )=25.763 E(ELEC)=38.725 | | E(HARM)=0.000 E(CDIH)=0.313 E(NCS )=0.000 E(NOE )=1.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-24208.555 E(kin)=577.784 temperature=26.851 | | Etotal =-24786.339 grad(E)=8.487 E(BOND)=904.750 E(ANGL)=521.663 | | E(DIHE)=4058.923 E(IMPR)=127.020 E(VDW )=1685.151 E(ELEC)=-32169.248 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=82.068 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.730 E(kin)=46.104 temperature=2.143 | | Etotal =136.303 grad(E)=0.707 E(BOND)=25.383 E(ANGL)=26.456 | | E(DIHE)=4.870 E(IMPR)=5.708 E(VDW )=61.537 E(ELEC)=136.118 | | E(HARM)=0.000 E(CDIH)=0.540 E(NCS )=0.000 E(NOE )=1.489 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1029513 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-24337.522 E(kin)=544.555 temperature=25.307 | | Etotal =-24882.077 grad(E)=7.920 E(BOND)=894.911 E(ANGL)=496.751 | | E(DIHE)=4052.520 E(IMPR)=125.883 E(VDW )=1690.378 E(ELEC)=-32225.407 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=80.224 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24350.052 E(kin)=535.985 temperature=24.908 | | Etotal =-24886.036 grad(E)=7.998 E(BOND)=889.356 E(ANGL)=500.546 | | E(DIHE)=4057.424 E(IMPR)=121.914 E(VDW )=1731.963 E(ELEC)=-32269.418 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=79.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.731 E(kin)=6.819 temperature=0.317 | | Etotal =10.275 grad(E)=0.145 E(BOND)=14.112 E(ANGL)=5.761 | | E(DIHE)=4.614 E(IMPR)=3.138 E(VDW )=26.736 E(ELEC)=39.144 | | E(HARM)=0.000 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=1.392 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24255.720 E(kin)=563.851 temperature=26.203 | | Etotal =-24819.571 grad(E)=8.324 E(BOND)=899.619 E(ANGL)=514.624 | | E(DIHE)=4058.423 E(IMPR)=125.318 E(VDW )=1700.755 E(ELEC)=-32202.638 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=81.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.759 E(kin)=42.671 temperature=1.983 | | Etotal =120.953 grad(E)=0.627 E(BOND)=23.422 E(ANGL)=24.016 | | E(DIHE)=4.838 E(IMPR)=5.550 E(VDW )=57.007 E(ELEC)=122.852 | | E(HARM)=0.000 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=2.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1030005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-24311.928 E(kin)=518.295 temperature=24.086 | | Etotal =-24830.223 grad(E)=8.474 E(BOND)=914.985 E(ANGL)=534.210 | | E(DIHE)=4052.573 E(IMPR)=125.018 E(VDW )=1713.561 E(ELEC)=-32251.529 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=77.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24330.710 E(kin)=534.630 temperature=24.845 | | Etotal =-24865.340 grad(E)=8.072 E(BOND)=891.513 E(ANGL)=512.059 | | E(DIHE)=4053.844 E(IMPR)=126.117 E(VDW )=1687.727 E(ELEC)=-32219.402 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=79.380 | | 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)=6.129 E(kin)=6.295 temperature=0.293 | | Etotal =10.820 grad(E)=0.128 E(BOND)=13.293 E(ANGL)=5.810 | | E(DIHE)=1.877 E(IMPR)=1.774 E(VDW )=10.911 E(ELEC)=16.083 | | E(HARM)=0.000 E(CDIH)=0.656 E(NCS )=0.000 E(NOE )=2.466 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-24274.468 E(kin)=556.546 temperature=25.864 | | Etotal =-24831.013 grad(E)=8.261 E(BOND)=897.592 E(ANGL)=513.983 | | E(DIHE)=4057.278 E(IMPR)=125.518 E(VDW )=1697.498 E(ELEC)=-32206.829 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=80.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.148 E(kin)=39.187 temperature=1.821 | | Etotal =106.744 grad(E)=0.557 E(BOND)=21.632 E(ANGL)=21.030 | | E(DIHE)=4.729 E(IMPR)=4.900 E(VDW )=49.989 E(ELEC)=106.943 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=2.254 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.01753 3.63943 -12.97703 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= 21657 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-24830.223 grad(E)=8.474 E(BOND)=914.985 E(ANGL)=534.210 | | E(DIHE)=4052.573 E(IMPR)=125.018 E(VDW )=1713.561 E(ELEC)=-32251.529 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=77.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-24838.595 grad(E)=8.271 E(BOND)=910.942 E(ANGL)=530.772 | | E(DIHE)=4052.543 E(IMPR)=124.188 E(VDW )=1713.433 E(ELEC)=-32251.382 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=77.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-24904.761 grad(E)=6.542 E(BOND)=878.202 E(ANGL)=503.663 | | E(DIHE)=4052.308 E(IMPR)=118.285 E(VDW )=1712.337 E(ELEC)=-32250.065 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=77.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25006.191 grad(E)=4.918 E(BOND)=815.308 E(ANGL)=463.050 | | E(DIHE)=4052.060 E(IMPR)=119.912 E(VDW )=1709.334 E(ELEC)=-32245.469 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=76.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25027.078 grad(E)=7.673 E(BOND)=786.964 E(ANGL)=452.878 | | E(DIHE)=4052.217 E(IMPR)=138.012 E(VDW )=1705.644 E(ELEC)=-32242.184 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=76.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25042.152 grad(E)=4.243 E(BOND)=794.769 E(ANGL)=455.648 | | E(DIHE)=4052.079 E(IMPR)=112.360 E(VDW )=1707.012 E(ELEC)=-32243.477 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=76.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25080.091 grad(E)=2.676 E(BOND)=777.199 E(ANGL)=444.394 | | E(DIHE)=4051.911 E(IMPR)=105.710 E(VDW )=1704.009 E(ELEC)=-32242.817 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=76.892 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25088.054 grad(E)=3.439 E(BOND)=772.464 E(ANGL)=439.691 | | E(DIHE)=4051.939 E(IMPR)=108.540 E(VDW )=1702.044 E(ELEC)=-32242.349 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=76.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25097.153 grad(E)=4.948 E(BOND)=768.343 E(ANGL)=433.716 | | E(DIHE)=4051.265 E(IMPR)=115.837 E(VDW )=1697.758 E(ELEC)=-32243.927 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=77.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25105.806 grad(E)=2.550 E(BOND)=768.210 E(ANGL)=435.019 | | E(DIHE)=4051.476 E(IMPR)=103.576 E(VDW )=1699.449 E(ELEC)=-32243.277 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=77.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25120.778 grad(E)=1.908 E(BOND)=763.093 E(ANGL)=431.131 | | E(DIHE)=4051.368 E(IMPR)=100.959 E(VDW )=1697.511 E(ELEC)=-32244.667 | | E(HARM)=0.000 E(CDIH)=2.557 E(NCS )=0.000 E(NOE )=77.271 | | 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= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-25126.782 grad(E)=2.866 E(BOND)=760.184 E(ANGL)=428.410 | | E(DIHE)=4051.392 E(IMPR)=104.044 E(VDW )=1695.418 E(ELEC)=-32246.262 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=77.447 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25148.002 grad(E)=2.728 E(BOND)=756.278 E(ANGL)=422.968 | | E(DIHE)=4051.669 E(IMPR)=101.733 E(VDW )=1690.449 E(ELEC)=-32251.485 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=77.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-25148.005 grad(E)=2.761 E(BOND)=756.292 E(ANGL)=422.942 | | E(DIHE)=4051.675 E(IMPR)=101.848 E(VDW )=1690.394 E(ELEC)=-32251.546 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=77.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25161.672 grad(E)=3.217 E(BOND)=755.404 E(ANGL)=418.797 | | E(DIHE)=4052.404 E(IMPR)=105.182 E(VDW )=1685.272 E(ELEC)=-32259.414 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=78.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-25163.080 grad(E)=2.378 E(BOND)=754.774 E(ANGL)=419.231 | | E(DIHE)=4052.197 E(IMPR)=101.322 E(VDW )=1686.395 E(ELEC)=-32257.583 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=78.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25179.518 grad(E)=1.688 E(BOND)=754.051 E(ANGL)=415.889 | | E(DIHE)=4051.773 E(IMPR)=98.827 E(VDW )=1683.271 E(ELEC)=-32264.042 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=78.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25184.186 grad(E)=2.385 E(BOND)=757.010 E(ANGL)=414.821 | | E(DIHE)=4051.573 E(IMPR)=100.437 E(VDW )=1680.790 E(ELEC)=-32269.736 | | E(HARM)=0.000 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=78.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25204.455 grad(E)=2.949 E(BOND)=758.991 E(ANGL)=410.602 | | E(DIHE)=4051.892 E(IMPR)=103.335 E(VDW )=1675.610 E(ELEC)=-32286.113 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=78.838 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25204.486 grad(E)=2.837 E(BOND)=758.721 E(ANGL)=410.605 | | E(DIHE)=4051.876 E(IMPR)=102.828 E(VDW )=1675.778 E(ELEC)=-32285.498 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=78.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-25214.549 grad(E)=3.811 E(BOND)=764.550 E(ANGL)=410.462 | | E(DIHE)=4052.585 E(IMPR)=107.237 E(VDW )=1671.570 E(ELEC)=-32302.721 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=79.236 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25217.982 grad(E)=2.350 E(BOND)=761.297 E(ANGL)=409.734 | | E(DIHE)=4052.309 E(IMPR)=101.283 E(VDW )=1672.810 E(ELEC)=-32296.965 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=79.080 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25230.002 grad(E)=1.678 E(BOND)=761.996 E(ANGL)=407.911 | | E(DIHE)=4052.604 E(IMPR)=99.316 E(VDW )=1670.826 E(ELEC)=-32304.326 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=79.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-25231.167 grad(E)=2.171 E(BOND)=763.359 E(ANGL)=407.636 | | E(DIHE)=4052.745 E(IMPR)=100.657 E(VDW )=1670.097 E(ELEC)=-32307.427 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=79.271 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25239.001 grad(E)=2.240 E(BOND)=766.238 E(ANGL)=406.413 | | E(DIHE)=4052.699 E(IMPR)=99.884 E(VDW )=1668.156 E(ELEC)=-32314.407 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=79.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-25239.797 grad(E)=1.643 E(BOND)=764.999 E(ANGL)=406.359 | | E(DIHE)=4052.698 E(IMPR)=98.438 E(VDW )=1668.555 E(ELEC)=-32312.786 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=79.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25246.974 grad(E)=1.215 E(BOND)=763.802 E(ANGL)=405.047 | | E(DIHE)=4052.223 E(IMPR)=97.343 E(VDW )=1667.725 E(ELEC)=-32314.984 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=79.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-25248.829 grad(E)=1.754 E(BOND)=763.852 E(ANGL)=404.597 | | E(DIHE)=4051.857 E(IMPR)=98.675 E(VDW )=1667.137 E(ELEC)=-32316.796 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=79.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-25258.493 grad(E)=1.918 E(BOND)=761.315 E(ANGL)=403.376 | | E(DIHE)=4052.030 E(IMPR)=98.400 E(VDW )=1666.020 E(ELEC)=-32321.317 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=79.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-25258.540 grad(E)=2.058 E(BOND)=761.276 E(ANGL)=403.389 | | E(DIHE)=4052.047 E(IMPR)=98.771 E(VDW )=1665.956 E(ELEC)=-32321.655 | | E(HARM)=0.000 E(CDIH)=2.488 E(NCS )=0.000 E(NOE )=79.188 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-25267.000 grad(E)=1.972 E(BOND)=759.539 E(ANGL)=403.650 | | E(DIHE)=4052.035 E(IMPR)=98.831 E(VDW )=1665.158 E(ELEC)=-32327.667 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=78.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-25267.143 grad(E)=1.731 E(BOND)=759.524 E(ANGL)=403.478 | | E(DIHE)=4052.031 E(IMPR)=98.115 E(VDW )=1665.219 E(ELEC)=-32326.982 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=78.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-25274.969 grad(E)=1.130 E(BOND)=758.107 E(ANGL)=403.028 | | E(DIHE)=4051.617 E(IMPR)=97.322 E(VDW )=1664.832 E(ELEC)=-32331.103 | | E(HARM)=0.000 E(CDIH)=2.544 E(NCS )=0.000 E(NOE )=78.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-25275.669 grad(E)=1.423 E(BOND)=758.282 E(ANGL)=403.235 | | E(DIHE)=4051.472 E(IMPR)=98.186 E(VDW )=1664.748 E(ELEC)=-32332.752 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=78.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-25281.207 grad(E)=1.558 E(BOND)=757.350 E(ANGL)=402.451 | | E(DIHE)=4051.023 E(IMPR)=98.142 E(VDW )=1664.871 E(ELEC)=-32335.789 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=78.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-25281.215 grad(E)=1.500 E(BOND)=757.339 E(ANGL)=402.451 | | E(DIHE)=4051.038 E(IMPR)=98.014 E(VDW )=1664.862 E(ELEC)=-32335.677 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=78.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-25287.103 grad(E)=1.479 E(BOND)=756.467 E(ANGL)=401.452 | | E(DIHE)=4051.007 E(IMPR)=97.419 E(VDW )=1665.135 E(ELEC)=-32338.981 | | E(HARM)=0.000 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=77.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-25287.126 grad(E)=1.573 E(BOND)=756.480 E(ANGL)=401.435 | | E(DIHE)=4051.007 E(IMPR)=97.611 E(VDW )=1665.161 E(ELEC)=-32339.196 | | E(HARM)=0.000 E(CDIH)=2.424 E(NCS )=0.000 E(NOE )=77.953 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-25294.076 grad(E)=1.562 E(BOND)=756.111 E(ANGL)=400.639 | | E(DIHE)=4051.096 E(IMPR)=97.011 E(VDW )=1665.553 E(ELEC)=-32344.630 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=77.687 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-25294.296 grad(E)=1.864 E(BOND)=756.300 E(ANGL)=400.674 | | E(DIHE)=4051.123 E(IMPR)=97.601 E(VDW )=1665.674 E(ELEC)=-32345.777 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=77.635 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-25300.024 grad(E)=1.688 E(BOND)=758.118 E(ANGL)=400.867 | | E(DIHE)=4051.099 E(IMPR)=97.399 E(VDW )=1666.370 E(ELEC)=-32353.895 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=77.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-25300.265 grad(E)=1.371 E(BOND)=757.587 E(ANGL)=400.700 | | E(DIHE)=4051.098 E(IMPR)=96.649 E(VDW )=1666.222 E(ELEC)=-32352.543 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=77.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-25305.287 grad(E)=0.988 E(BOND)=757.902 E(ANGL)=400.225 | | E(DIHE)=4051.090 E(IMPR)=96.032 E(VDW )=1666.581 E(ELEC)=-32357.073 | | E(HARM)=0.000 E(CDIH)=2.553 E(NCS )=0.000 E(NOE )=77.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-25307.554 grad(E)=1.414 E(BOND)=759.717 E(ANGL)=400.417 | | E(DIHE)=4051.149 E(IMPR)=96.809 E(VDW )=1667.173 E(ELEC)=-32362.758 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=77.353 | | 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= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-25310.849 grad(E)=2.348 E(BOND)=761.479 E(ANGL)=399.624 | | E(DIHE)=4051.128 E(IMPR)=99.677 E(VDW )=1668.662 E(ELEC)=-32371.171 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=77.163 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-25312.263 grad(E)=1.432 E(BOND)=760.389 E(ANGL)=399.594 | | E(DIHE)=4051.110 E(IMPR)=96.970 E(VDW )=1668.074 E(ELEC)=-32368.204 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=77.225 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-25317.505 grad(E)=1.180 E(BOND)=760.589 E(ANGL)=398.489 | | E(DIHE)=4051.034 E(IMPR)=96.423 E(VDW )=1669.278 E(ELEC)=-32372.968 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=77.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-25317.573 grad(E)=1.318 E(BOND)=760.788 E(ANGL)=398.440 | | E(DIHE)=4051.031 E(IMPR)=96.657 E(VDW )=1669.449 E(ELEC)=-32373.573 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=77.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-25322.239 grad(E)=1.227 E(BOND)=761.438 E(ANGL)=397.367 | | E(DIHE)=4050.527 E(IMPR)=96.878 E(VDW )=1670.661 E(ELEC)=-32378.566 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=76.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-25322.245 grad(E)=1.271 E(BOND)=761.501 E(ANGL)=397.349 | | E(DIHE)=4050.511 E(IMPR)=96.980 E(VDW )=1670.709 E(ELEC)=-32378.746 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=76.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-25326.180 grad(E)=1.370 E(BOND)=762.333 E(ANGL)=397.101 | | E(DIHE)=4049.910 E(IMPR)=97.617 E(VDW )=1671.809 E(ELEC)=-32384.224 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=76.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-25326.214 grad(E)=1.250 E(BOND)=762.185 E(ANGL)=397.069 | | E(DIHE)=4049.958 E(IMPR)=97.342 E(VDW )=1671.707 E(ELEC)=-32383.762 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=76.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-25330.754 grad(E)=0.983 E(BOND)=761.917 E(ANGL)=397.185 | | E(DIHE)=4049.769 E(IMPR)=96.625 E(VDW )=1672.692 E(ELEC)=-32388.088 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=76.546 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-25330.910 grad(E)=1.169 E(BOND)=762.077 E(ANGL)=397.359 | | E(DIHE)=4049.743 E(IMPR)=96.901 E(VDW )=1672.938 E(ELEC)=-32389.048 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=76.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-25334.946 grad(E)=1.443 E(BOND)=759.627 E(ANGL)=396.849 | | E(DIHE)=4049.191 E(IMPR)=97.479 E(VDW )=1674.549 E(ELEC)=-32391.692 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=76.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-25334.948 grad(E)=1.418 E(BOND)=759.652 E(ANGL)=396.846 | | E(DIHE)=4049.200 E(IMPR)=97.431 E(VDW )=1674.519 E(ELEC)=-32391.647 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=76.445 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-25337.606 grad(E)=1.420 E(BOND)=757.698 E(ANGL)=396.759 | | E(DIHE)=4048.673 E(IMPR)=97.680 E(VDW )=1676.384 E(ELEC)=-32393.810 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=76.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-25337.958 grad(E)=0.995 E(BOND)=758.007 E(ANGL)=396.657 | | E(DIHE)=4048.799 E(IMPR)=96.938 E(VDW )=1675.887 E(ELEC)=-32393.261 | | E(HARM)=0.000 E(CDIH)=2.602 E(NCS )=0.000 E(NOE )=76.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-25340.311 grad(E)=0.711 E(BOND)=757.084 E(ANGL)=396.338 | | E(DIHE)=4048.781 E(IMPR)=96.555 E(VDW )=1676.553 E(ELEC)=-32394.561 | | E(HARM)=0.000 E(CDIH)=2.536 E(NCS )=0.000 E(NOE )=76.404 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-25341.562 grad(E)=0.977 E(BOND)=756.529 E(ANGL)=396.335 | | E(DIHE)=4048.776 E(IMPR)=96.771 E(VDW )=1677.564 E(ELEC)=-32396.416 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=76.394 | | 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= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-25343.085 grad(E)=1.721 E(BOND)=756.993 E(ANGL)=396.583 | | E(DIHE)=4048.800 E(IMPR)=98.104 E(VDW )=1679.692 E(ELEC)=-32402.068 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=76.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-25343.787 grad(E)=1.044 E(BOND)=756.619 E(ANGL)=396.352 | | E(DIHE)=4048.783 E(IMPR)=96.760 E(VDW )=1678.905 E(ELEC)=-32400.036 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=76.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-25346.671 grad(E)=0.781 E(BOND)=757.024 E(ANGL)=396.103 | | E(DIHE)=4048.773 E(IMPR)=96.225 E(VDW )=1680.509 E(ELEC)=-32404.119 | | E(HARM)=0.000 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=76.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-25346.948 grad(E)=1.019 E(BOND)=757.459 E(ANGL)=396.173 | | E(DIHE)=4048.777 E(IMPR)=96.447 E(VDW )=1681.209 E(ELEC)=-32405.834 | | E(HARM)=0.000 E(CDIH)=2.468 E(NCS )=0.000 E(NOE )=76.353 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-25349.718 grad(E)=1.202 E(BOND)=757.892 E(ANGL)=395.435 | | E(DIHE)=4048.546 E(IMPR)=96.586 E(VDW )=1683.509 E(ELEC)=-32410.609 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=76.409 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-25349.735 grad(E)=1.111 E(BOND)=757.818 E(ANGL)=395.461 | | E(DIHE)=4048.561 E(IMPR)=96.434 E(VDW )=1683.334 E(ELEC)=-32410.257 | | E(HARM)=0.000 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=76.405 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-25352.727 grad(E)=0.857 E(BOND)=758.320 E(ANGL)=394.405 | | E(DIHE)=4048.359 E(IMPR)=96.365 E(VDW )=1685.412 E(ELEC)=-32414.579 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=76.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-25352.743 grad(E)=0.921 E(BOND)=758.419 E(ANGL)=394.357 | | E(DIHE)=4048.345 E(IMPR)=96.474 E(VDW )=1685.582 E(ELEC)=-32414.920 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=76.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-25355.271 grad(E)=0.750 E(BOND)=759.178 E(ANGL)=393.568 | | E(DIHE)=4048.282 E(IMPR)=96.076 E(VDW )=1687.222 E(ELEC)=-32418.555 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=76.488 | | 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= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-25355.403 grad(E)=0.927 E(BOND)=759.555 E(ANGL)=393.435 | | E(DIHE)=4048.276 E(IMPR)=96.267 E(VDW )=1687.708 E(ELEC)=-32419.595 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=76.491 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-25357.335 grad(E)=1.411 E(BOND)=760.915 E(ANGL)=393.133 | | E(DIHE)=4047.948 E(IMPR)=97.022 E(VDW )=1689.849 E(ELEC)=-32425.067 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=76.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-25357.491 grad(E)=1.090 E(BOND)=760.509 E(ANGL)=393.131 | | E(DIHE)=4048.015 E(IMPR)=96.492 E(VDW )=1689.377 E(ELEC)=-32423.894 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=76.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-25359.904 grad(E)=0.770 E(BOND)=761.380 E(ANGL)=393.231 | | E(DIHE)=4047.626 E(IMPR)=96.306 E(VDW )=1691.135 E(ELEC)=-32428.466 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=76.512 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-25359.964 grad(E)=0.889 E(BOND)=761.629 E(ANGL)=393.306 | | E(DIHE)=4047.560 E(IMPR)=96.490 E(VDW )=1691.469 E(ELEC)=-32429.306 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=76.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-25362.236 grad(E)=0.672 E(BOND)=761.244 E(ANGL)=392.996 | | E(DIHE)=4047.332 E(IMPR)=96.475 E(VDW )=1692.904 E(ELEC)=-32432.159 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=76.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-25362.617 grad(E)=0.936 E(BOND)=761.296 E(ANGL)=392.991 | | E(DIHE)=4047.207 E(IMPR)=96.941 E(VDW )=1693.809 E(ELEC)=-32433.894 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=76.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-25364.206 grad(E)=1.277 E(BOND)=760.515 E(ANGL)=392.903 | | E(DIHE)=4047.480 E(IMPR)=96.880 E(VDW )=1696.058 E(ELEC)=-32437.244 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=76.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-25364.511 grad(E)=0.872 E(BOND)=760.600 E(ANGL)=392.842 | | E(DIHE)=4047.397 E(IMPR)=96.392 E(VDW )=1695.398 E(ELEC)=-32436.288 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=76.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-25366.692 grad(E)=0.644 E(BOND)=759.589 E(ANGL)=392.573 | | E(DIHE)=4047.398 E(IMPR)=96.036 E(VDW )=1696.689 E(ELEC)=-32438.148 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=76.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-25366.950 grad(E)=0.857 E(BOND)=759.338 E(ANGL)=392.586 | | E(DIHE)=4047.411 E(IMPR)=96.231 E(VDW )=1697.335 E(ELEC)=-32439.040 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=76.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-25368.320 grad(E)=1.271 E(BOND)=758.790 E(ANGL)=392.787 | | E(DIHE)=4047.113 E(IMPR)=96.935 E(VDW )=1699.587 E(ELEC)=-32442.685 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=76.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-25368.608 grad(E)=0.861 E(BOND)=758.825 E(ANGL)=392.645 | | E(DIHE)=4047.197 E(IMPR)=96.270 E(VDW )=1698.910 E(ELEC)=-32441.614 | | E(HARM)=0.000 E(CDIH)=2.432 E(NCS )=0.000 E(NOE )=76.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-25370.452 grad(E)=0.663 E(BOND)=758.535 E(ANGL)=392.591 | | E(DIHE)=4047.331 E(IMPR)=95.955 E(VDW )=1700.649 E(ELEC)=-32444.593 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=76.683 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-25370.475 grad(E)=0.738 E(BOND)=758.552 E(ANGL)=392.618 | | E(DIHE)=4047.351 E(IMPR)=96.026 E(VDW )=1700.872 E(ELEC)=-32444.966 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=76.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-25372.193 grad(E)=0.646 E(BOND)=758.199 E(ANGL)=392.445 | | E(DIHE)=4047.564 E(IMPR)=95.684 E(VDW )=1702.440 E(ELEC)=-32447.501 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=76.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-25372.313 grad(E)=0.830 E(BOND)=758.204 E(ANGL)=392.456 | | E(DIHE)=4047.644 E(IMPR)=95.812 E(VDW )=1702.992 E(ELEC)=-32448.372 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=76.592 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-25373.627 grad(E)=1.196 E(BOND)=758.037 E(ANGL)=392.140 | | E(DIHE)=4047.654 E(IMPR)=96.317 E(VDW )=1705.152 E(ELEC)=-32451.719 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=76.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-25373.743 grad(E)=0.912 E(BOND)=758.009 E(ANGL)=392.168 | | E(DIHE)=4047.650 E(IMPR)=95.918 E(VDW )=1704.663 E(ELEC)=-32450.977 | | E(HARM)=0.000 E(CDIH)=2.343 E(NCS )=0.000 E(NOE )=76.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-25375.594 grad(E)=0.610 E(BOND)=758.025 E(ANGL)=391.862 | | E(DIHE)=4047.525 E(IMPR)=95.772 E(VDW )=1706.342 E(ELEC)=-32453.779 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=76.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-25375.768 grad(E)=0.776 E(BOND)=758.182 E(ANGL)=391.834 | | E(DIHE)=4047.481 E(IMPR)=96.023 E(VDW )=1707.056 E(ELEC)=-32454.941 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=76.260 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-25377.454 grad(E)=0.703 E(BOND)=758.912 E(ANGL)=391.820 | | E(DIHE)=4047.429 E(IMPR)=95.948 E(VDW )=1708.890 E(ELEC)=-32458.855 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=76.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-25377.493 grad(E)=0.815 E(BOND)=759.100 E(ANGL)=391.856 | | E(DIHE)=4047.421 E(IMPR)=96.085 E(VDW )=1709.220 E(ELEC)=-32459.544 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=76.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-25378.983 grad(E)=0.811 E(BOND)=760.667 E(ANGL)=391.998 | | E(DIHE)=4047.379 E(IMPR)=96.144 E(VDW )=1711.543 E(ELEC)=-32464.869 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=75.829 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-25379.011 grad(E)=0.708 E(BOND)=760.436 E(ANGL)=391.953 | | E(DIHE)=4047.383 E(IMPR)=96.012 E(VDW )=1711.261 E(ELEC)=-32464.234 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=75.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-25380.555 grad(E)=0.569 E(BOND)=761.152 E(ANGL)=391.775 | | E(DIHE)=4047.300 E(IMPR)=95.793 E(VDW )=1712.906 E(ELEC)=-32467.546 | | E(HARM)=0.000 E(CDIH)=2.299 E(NCS )=0.000 E(NOE )=75.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-25380.771 grad(E)=0.788 E(BOND)=761.711 E(ANGL)=391.785 | | E(DIHE)=4047.261 E(IMPR)=95.979 E(VDW )=1713.810 E(ELEC)=-32469.329 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=75.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-25381.822 grad(E)=1.096 E(BOND)=762.515 E(ANGL)=391.390 | | E(DIHE)=4047.181 E(IMPR)=96.375 E(VDW )=1716.320 E(ELEC)=-32473.528 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=75.617 | | 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= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-25382.026 grad(E)=0.747 E(BOND)=762.199 E(ANGL)=391.448 | | E(DIHE)=4047.201 E(IMPR)=95.914 E(VDW )=1715.589 E(ELEC)=-32472.324 | | E(HARM)=0.000 E(CDIH)=2.300 E(NCS )=0.000 E(NOE )=75.647 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-25383.575 grad(E)=0.527 E(BOND)=762.009 E(ANGL)=391.044 | | E(DIHE)=4047.213 E(IMPR)=95.615 E(VDW )=1717.161 E(ELEC)=-32474.538 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=75.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-25383.824 grad(E)=0.713 E(BOND)=762.085 E(ANGL)=390.939 | | E(DIHE)=4047.227 E(IMPR)=95.743 E(VDW )=1718.111 E(ELEC)=-32475.847 | | E(HARM)=0.000 E(CDIH)=2.379 E(NCS )=0.000 E(NOE )=75.537 | | 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= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-25385.405 grad(E)=0.843 E(BOND)=761.920 E(ANGL)=390.910 | | E(DIHE)=4047.496 E(IMPR)=95.545 E(VDW )=1720.514 E(ELEC)=-32479.697 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=75.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-25385.407 grad(E)=0.815 E(BOND)=761.913 E(ANGL)=390.902 | | E(DIHE)=4047.486 E(IMPR)=95.521 E(VDW )=1720.433 E(ELEC)=-32479.569 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=75.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-25386.578 grad(E)=0.968 E(BOND)=761.959 E(ANGL)=390.999 | | E(DIHE)=4047.751 E(IMPR)=95.654 E(VDW )=1722.815 E(ELEC)=-32483.657 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=75.524 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-25386.663 grad(E)=0.750 E(BOND)=761.889 E(ANGL)=390.938 | | E(DIHE)=4047.694 E(IMPR)=95.415 E(VDW )=1722.318 E(ELEC)=-32482.817 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=75.519 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-25387.978 grad(E)=0.559 E(BOND)=761.719 E(ANGL)=391.020 | | E(DIHE)=4047.791 E(IMPR)=95.200 E(VDW )=1723.966 E(ELEC)=-32485.589 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=75.563 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-25388.055 grad(E)=0.694 E(BOND)=761.744 E(ANGL)=391.092 | | E(DIHE)=4047.826 E(IMPR)=95.320 E(VDW )=1724.479 E(ELEC)=-32486.438 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=75.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-25389.291 grad(E)=0.678 E(BOND)=761.232 E(ANGL)=390.980 | | E(DIHE)=4047.828 E(IMPR)=95.251 E(VDW )=1726.263 E(ELEC)=-32488.810 | | E(HARM)=0.000 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=75.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-25389.293 grad(E)=0.705 E(BOND)=761.222 E(ANGL)=390.982 | | E(DIHE)=4047.829 E(IMPR)=95.276 E(VDW )=1726.337 E(ELEC)=-32488.906 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=75.612 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-25390.626 grad(E)=0.589 E(BOND)=760.575 E(ANGL)=390.652 | | E(DIHE)=4047.661 E(IMPR)=95.221 E(VDW )=1728.196 E(ELEC)=-32490.953 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=75.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-25390.633 grad(E)=0.635 E(BOND)=760.546 E(ANGL)=390.640 | | E(DIHE)=4047.648 E(IMPR)=95.274 E(VDW )=1728.352 E(ELEC)=-32491.122 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=75.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-25392.105 grad(E)=0.527 E(BOND)=760.309 E(ANGL)=390.183 | | E(DIHE)=4047.555 E(IMPR)=95.276 E(VDW )=1730.029 E(ELEC)=-32493.501 | | E(HARM)=0.000 E(CDIH)=2.410 E(NCS )=0.000 E(NOE )=75.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-25392.312 grad(E)=0.735 E(BOND)=760.378 E(ANGL)=390.055 | | E(DIHE)=4047.509 E(IMPR)=95.513 E(VDW )=1730.954 E(ELEC)=-32494.785 | | E(HARM)=0.000 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=75.642 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-25392.975 grad(E)=1.240 E(BOND)=761.325 E(ANGL)=389.870 | | E(DIHE)=4047.708 E(IMPR)=96.101 E(VDW )=1733.718 E(ELEC)=-32499.798 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=75.687 | | 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= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-25393.358 grad(E)=0.721 E(BOND)=760.877 E(ANGL)=389.877 | | E(DIHE)=4047.629 E(IMPR)=95.420 E(VDW )=1732.665 E(ELEC)=-32497.912 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=75.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-25394.709 grad(E)=0.515 E(BOND)=761.557 E(ANGL)=389.938 | | E(DIHE)=4047.715 E(IMPR)=95.098 E(VDW )=1734.424 E(ELEC)=-32501.547 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=75.708 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-25394.891 grad(E)=0.689 E(BOND)=762.072 E(ANGL)=390.077 | | E(DIHE)=4047.765 E(IMPR)=95.159 E(VDW )=1735.361 E(ELEC)=-32503.452 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=75.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-25395.777 grad(E)=1.006 E(BOND)=762.729 E(ANGL)=389.837 | | E(DIHE)=4047.922 E(IMPR)=95.637 E(VDW )=1737.853 E(ELEC)=-32507.907 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=75.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-25395.914 grad(E)=0.713 E(BOND)=762.491 E(ANGL)=389.862 | | E(DIHE)=4047.877 E(IMPR)=95.249 E(VDW )=1737.179 E(ELEC)=-32506.717 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=75.773 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-25397.073 grad(E)=0.579 E(BOND)=762.555 E(ANGL)=389.317 | | E(DIHE)=4048.109 E(IMPR)=95.159 E(VDW )=1738.990 E(ELEC)=-32509.363 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=75.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-25397.093 grad(E)=0.658 E(BOND)=762.605 E(ANGL)=389.258 | | E(DIHE)=4048.146 E(IMPR)=95.228 E(VDW )=1739.268 E(ELEC)=-32509.764 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=75.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-25398.131 grad(E)=0.657 E(BOND)=762.702 E(ANGL)=388.876 | | E(DIHE)=4048.321 E(IMPR)=95.063 E(VDW )=1741.060 E(ELEC)=-32512.357 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=75.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-25398.132 grad(E)=0.679 E(BOND)=762.712 E(ANGL)=388.867 | | E(DIHE)=4048.328 E(IMPR)=95.079 E(VDW )=1741.123 E(ELEC)=-32512.446 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=75.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-25399.365 grad(E)=0.552 E(BOND)=762.963 E(ANGL)=388.617 | | E(DIHE)=4048.456 E(IMPR)=95.056 E(VDW )=1742.988 E(ELEC)=-32515.711 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=75.902 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-25399.410 grad(E)=0.660 E(BOND)=763.080 E(ANGL)=388.596 | | E(DIHE)=4048.488 E(IMPR)=95.181 E(VDW )=1743.422 E(ELEC)=-32516.459 | | E(HARM)=0.000 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=75.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-25400.830 grad(E)=0.517 E(BOND)=763.470 E(ANGL)=388.698 | | E(DIHE)=4048.581 E(IMPR)=95.015 E(VDW )=1745.722 E(ELEC)=-32520.678 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=75.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-25400.874 grad(E)=0.611 E(BOND)=763.626 E(ANGL)=388.765 | | E(DIHE)=4048.605 E(IMPR)=95.103 E(VDW )=1746.217 E(ELEC)=-32521.570 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=75.993 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-25402.179 grad(E)=0.693 E(BOND)=763.397 E(ANGL)=388.665 | | E(DIHE)=4048.777 E(IMPR)=95.261 E(VDW )=1748.620 E(ELEC)=-32525.290 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=76.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-25402.181 grad(E)=0.721 E(BOND)=763.402 E(ANGL)=388.670 | | E(DIHE)=4048.784 E(IMPR)=95.291 E(VDW )=1748.718 E(ELEC)=-32525.439 | | E(HARM)=0.000 E(CDIH)=2.381 E(NCS )=0.000 E(NOE )=76.011 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-25402.999 grad(E)=0.849 E(BOND)=763.078 E(ANGL)=388.653 | | E(DIHE)=4048.986 E(IMPR)=95.084 E(VDW )=1751.274 E(ELEC)=-32528.437 | | E(HARM)=0.000 E(CDIH)=2.388 E(NCS )=0.000 E(NOE )=75.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-25403.132 grad(E)=0.586 E(BOND)=763.102 E(ANGL)=388.616 | | E(DIHE)=4048.929 E(IMPR)=94.904 E(VDW )=1750.572 E(ELEC)=-32527.624 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=75.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-25404.058 grad(E)=0.431 E(BOND)=762.719 E(ANGL)=388.469 | | E(DIHE)=4048.912 E(IMPR)=94.595 E(VDW )=1751.771 E(ELEC)=-32528.834 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=75.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-25404.318 grad(E)=0.624 E(BOND)=762.563 E(ANGL)=388.442 | | E(DIHE)=4048.905 E(IMPR)=94.552 E(VDW )=1752.839 E(ELEC)=-32529.895 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=75.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-25405.114 grad(E)=0.862 E(BOND)=762.536 E(ANGL)=388.617 | | E(DIHE)=4048.754 E(IMPR)=94.796 E(VDW )=1755.064 E(ELEC)=-32533.060 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=75.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-25405.210 grad(E)=0.630 E(BOND)=762.491 E(ANGL)=388.541 | | E(DIHE)=4048.790 E(IMPR)=94.537 E(VDW )=1754.508 E(ELEC)=-32532.278 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=75.797 | | 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= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-25406.281 grad(E)=0.534 E(BOND)=762.626 E(ANGL)=388.644 | | E(DIHE)=4048.747 E(IMPR)=94.463 E(VDW )=1756.136 E(ELEC)=-32535.020 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=75.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-25406.327 grad(E)=0.649 E(BOND)=762.722 E(ANGL)=388.709 | | E(DIHE)=4048.739 E(IMPR)=94.552 E(VDW )=1756.551 E(ELEC)=-32535.707 | | E(HARM)=0.000 E(CDIH)=2.399 E(NCS )=0.000 E(NOE )=75.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-25407.044 grad(E)=0.887 E(BOND)=763.192 E(ANGL)=388.762 | | E(DIHE)=4048.727 E(IMPR)=94.716 E(VDW )=1758.513 E(ELEC)=-32539.013 | | E(HARM)=0.000 E(CDIH)=2.404 E(NCS )=0.000 E(NOE )=75.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-25407.149 grad(E)=0.630 E(BOND)=763.016 E(ANGL)=388.717 | | E(DIHE)=4048.728 E(IMPR)=94.473 E(VDW )=1757.991 E(ELEC)=-32538.144 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=75.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-25408.130 grad(E)=0.439 E(BOND)=763.189 E(ANGL)=388.426 | | E(DIHE)=4048.645 E(IMPR)=94.508 E(VDW )=1759.249 E(ELEC)=-32540.176 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=75.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-25408.208 grad(E)=0.555 E(BOND)=763.331 E(ANGL)=388.368 | | E(DIHE)=4048.619 E(IMPR)=94.662 E(VDW )=1759.725 E(ELEC)=-32540.932 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=75.630 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1031276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-25409.228 grad(E)=0.442 E(BOND)=763.540 E(ANGL)=388.111 | | E(DIHE)=4048.520 E(IMPR)=94.578 E(VDW )=1761.056 E(ELEC)=-32542.996 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=75.598 | | 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= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-25409.290 grad(E)=0.555 E(BOND)=763.683 E(ANGL)=388.076 | | E(DIHE)=4048.497 E(IMPR)=94.669 E(VDW )=1761.482 E(ELEC)=-32543.644 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=75.589 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-25410.180 grad(E)=0.731 E(BOND)=764.422 E(ANGL)=388.254 | | E(DIHE)=4048.484 E(IMPR)=94.598 E(VDW )=1763.126 E(ELEC)=-32546.975 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=75.565 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-25410.209 grad(E)=0.616 E(BOND)=764.273 E(ANGL)=388.202 | | E(DIHE)=4048.485 E(IMPR)=94.518 E(VDW )=1762.876 E(ELEC)=-32546.477 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=75.568 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-25411.057 grad(E)=0.591 E(BOND)=765.031 E(ANGL)=388.696 | | E(DIHE)=4048.408 E(IMPR)=94.379 E(VDW )=1764.195 E(ELEC)=-32549.702 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=75.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-25411.062 grad(E)=0.547 E(BOND)=764.963 E(ANGL)=388.651 | | E(DIHE)=4048.412 E(IMPR)=94.349 E(VDW )=1764.099 E(ELEC)=-32549.471 | | E(HARM)=0.000 E(CDIH)=2.360 E(NCS )=0.000 E(NOE )=75.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-25411.882 grad(E)=0.500 E(BOND)=765.158 E(ANGL)=388.712 | | E(DIHE)=4048.456 E(IMPR)=94.196 E(VDW )=1764.956 E(ELEC)=-32551.327 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=75.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-25411.924 grad(E)=0.622 E(BOND)=765.262 E(ANGL)=388.758 | | E(DIHE)=4048.470 E(IMPR)=94.255 E(VDW )=1765.202 E(ELEC)=-32551.850 | | E(HARM)=0.000 E(CDIH)=2.365 E(NCS )=0.000 E(NOE )=75.614 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-25412.612 grad(E)=0.657 E(BOND)=765.283 E(ANGL)=388.650 | | E(DIHE)=4048.479 E(IMPR)=94.155 E(VDW )=1766.212 E(ELEC)=-32553.425 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=75.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-25412.641 grad(E)=0.538 E(BOND)=765.253 E(ANGL)=388.651 | | E(DIHE)=4048.476 E(IMPR)=94.078 E(VDW )=1766.041 E(ELEC)=-32553.164 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=75.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-25413.391 grad(E)=0.404 E(BOND)=764.891 E(ANGL)=388.374 | | E(DIHE)=4048.415 E(IMPR)=94.113 E(VDW )=1766.578 E(ELEC)=-32553.817 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=75.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-25413.534 grad(E)=0.569 E(BOND)=764.752 E(ANGL)=388.256 | | E(DIHE)=4048.378 E(IMPR)=94.300 E(VDW )=1766.942 E(ELEC)=-32554.249 | | E(HARM)=0.000 E(CDIH)=2.337 E(NCS )=0.000 E(NOE )=75.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-25413.992 grad(E)=0.842 E(BOND)=764.344 E(ANGL)=388.104 | | E(DIHE)=4048.401 E(IMPR)=94.712 E(VDW )=1767.856 E(ELEC)=-32555.613 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=75.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-25414.135 grad(E)=0.534 E(BOND)=764.432 E(ANGL)=388.123 | | E(DIHE)=4048.392 E(IMPR)=94.371 E(VDW )=1767.553 E(ELEC)=-32555.168 | | E(HARM)=0.000 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=75.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-25414.881 grad(E)=0.357 E(BOND)=764.184 E(ANGL)=388.266 | | E(DIHE)=4048.369 E(IMPR)=94.184 E(VDW )=1768.129 E(ELEC)=-32556.260 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=75.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-25415.037 grad(E)=0.478 E(BOND)=764.132 E(ANGL)=388.443 | | E(DIHE)=4048.358 E(IMPR)=94.200 E(VDW )=1768.546 E(ELEC)=-32557.033 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=75.920 | | 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= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-25415.806 grad(E)=0.499 E(BOND)=763.867 E(ANGL)=388.553 | | E(DIHE)=4048.273 E(IMPR)=94.358 E(VDW )=1769.188 E(ELEC)=-32558.433 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=76.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-25415.810 grad(E)=0.534 E(BOND)=763.862 E(ANGL)=388.569 | | E(DIHE)=4048.267 E(IMPR)=94.397 E(VDW )=1769.236 E(ELEC)=-32558.534 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=76.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-25416.535 grad(E)=0.544 E(BOND)=763.555 E(ANGL)=388.401 | | E(DIHE)=4048.196 E(IMPR)=94.308 E(VDW )=1769.925 E(ELEC)=-32559.385 | | E(HARM)=0.000 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=76.118 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-25416.538 grad(E)=0.511 E(BOND)=763.563 E(ANGL)=388.404 | | E(DIHE)=4048.200 E(IMPR)=94.287 E(VDW )=1769.884 E(ELEC)=-32559.336 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=76.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-25417.311 grad(E)=0.426 E(BOND)=763.317 E(ANGL)=387.979 | | E(DIHE)=4048.117 E(IMPR)=94.274 E(VDW )=1770.443 E(ELEC)=-32559.987 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=76.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-25417.330 grad(E)=0.497 E(BOND)=763.305 E(ANGL)=387.919 | | E(DIHE)=4048.104 E(IMPR)=94.334 E(VDW )=1770.550 E(ELEC)=-32560.108 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=76.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-25417.987 grad(E)=0.622 E(BOND)=763.620 E(ANGL)=387.741 | | E(DIHE)=4048.011 E(IMPR)=94.484 E(VDW )=1771.058 E(ELEC)=-32561.553 | | E(HARM)=0.000 E(CDIH)=2.419 E(NCS )=0.000 E(NOE )=76.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-25417.998 grad(E)=0.551 E(BOND)=763.566 E(ANGL)=387.749 | | E(DIHE)=4048.020 E(IMPR)=94.421 E(VDW )=1771.000 E(ELEC)=-32561.395 | | E(HARM)=0.000 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=76.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-25418.624 grad(E)=0.522 E(BOND)=764.279 E(ANGL)=387.849 | | E(DIHE)=4047.914 E(IMPR)=94.401 E(VDW )=1771.352 E(ELEC)=-32563.082 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=76.254 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-25418.626 grad(E)=0.491 E(BOND)=764.231 E(ANGL)=387.839 | | E(DIHE)=4047.919 E(IMPR)=94.378 E(VDW )=1771.332 E(ELEC)=-32562.986 | | E(HARM)=0.000 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=76.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-25419.315 grad(E)=0.374 E(BOND)=764.798 E(ANGL)=388.038 | | E(DIHE)=4047.757 E(IMPR)=94.263 E(VDW )=1771.551 E(ELEC)=-32564.349 | | E(HARM)=0.000 E(CDIH)=2.364 E(NCS )=0.000 E(NOE )=76.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-25419.429 grad(E)=0.521 E(BOND)=765.236 E(ANGL)=388.215 | | E(DIHE)=4047.662 E(IMPR)=94.322 E(VDW )=1771.689 E(ELEC)=-32565.168 | | E(HARM)=0.000 E(CDIH)=2.344 E(NCS )=0.000 E(NOE )=76.271 | | 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= 0.0003 ----------------------- | Etotal =-25419.713 grad(E)=0.886 E(BOND)=765.739 E(ANGL)=388.354 | | E(DIHE)=4047.402 E(IMPR)=94.813 E(VDW )=1772.021 E(ELEC)=-32566.635 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=76.255 | | 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= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-25419.916 grad(E)=0.499 E(BOND)=765.493 E(ANGL)=388.267 | | E(DIHE)=4047.503 E(IMPR)=94.395 E(VDW )=1771.886 E(ELEC)=-32566.061 | | E(HARM)=0.000 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=76.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-25420.549 grad(E)=0.337 E(BOND)=765.336 E(ANGL)=388.150 | | E(DIHE)=4047.409 E(IMPR)=94.334 E(VDW )=1772.074 E(ELEC)=-32566.460 | | E(HARM)=0.000 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=76.235 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-25420.665 grad(E)=0.453 E(BOND)=765.332 E(ANGL)=388.136 | | E(DIHE)=4047.350 E(IMPR)=94.408 E(VDW )=1772.203 E(ELEC)=-32566.717 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=76.219 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-25421.217 grad(E)=0.547 E(BOND)=765.178 E(ANGL)=388.049 | | E(DIHE)=4047.246 E(IMPR)=94.471 E(VDW )=1772.473 E(ELEC)=-32567.204 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=76.168 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-25421.222 grad(E)=0.498 E(BOND)=765.180 E(ANGL)=388.051 | | E(DIHE)=4047.255 E(IMPR)=94.432 E(VDW )=1772.449 E(ELEC)=-32567.163 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=76.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-25421.882 grad(E)=0.365 E(BOND)=765.212 E(ANGL)=388.110 | | E(DIHE)=4047.191 E(IMPR)=94.357 E(VDW )=1772.685 E(ELEC)=-32567.931 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=76.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-25421.906 grad(E)=0.434 E(BOND)=765.258 E(ANGL)=388.148 | | E(DIHE)=4047.177 E(IMPR)=94.397 E(VDW )=1772.742 E(ELEC)=-32568.106 | | E(HARM)=0.000 E(CDIH)=2.366 E(NCS )=0.000 E(NOE )=76.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-25422.567 grad(E)=0.364 E(BOND)=765.138 E(ANGL)=388.155 | | E(DIHE)=4047.200 E(IMPR)=94.270 E(VDW )=1772.905 E(ELEC)=-32568.667 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=76.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-25422.621 grad(E)=0.473 E(BOND)=765.148 E(ANGL)=388.194 | | E(DIHE)=4047.211 E(IMPR)=94.314 E(VDW )=1772.971 E(ELEC)=-32568.878 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=76.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-25423.064 grad(E)=0.689 E(BOND)=764.677 E(ANGL)=388.083 | | E(DIHE)=4047.056 E(IMPR)=94.601 E(VDW )=1773.295 E(ELEC)=-32569.194 | | E(HARM)=0.000 E(CDIH)=2.406 E(NCS )=0.000 E(NOE )=76.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-25423.139 grad(E)=0.483 E(BOND)=764.765 E(ANGL)=388.088 | | E(DIHE)=4047.098 E(IMPR)=94.400 E(VDW )=1773.203 E(ELEC)=-32569.109 | | E(HARM)=0.000 E(CDIH)=2.395 E(NCS )=0.000 E(NOE )=76.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-25423.664 grad(E)=0.426 E(BOND)=764.199 E(ANGL)=387.826 | | E(DIHE)=4047.010 E(IMPR)=94.511 E(VDW )=1773.462 E(ELEC)=-32569.090 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=76.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-25423.664 grad(E)=0.431 E(BOND)=764.192 E(ANGL)=387.823 | | E(DIHE)=4047.009 E(IMPR)=94.516 E(VDW )=1773.466 E(ELEC)=-32569.090 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=76.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-25424.218 grad(E)=0.347 E(BOND)=763.842 E(ANGL)=387.684 | | E(DIHE)=4046.998 E(IMPR)=94.423 E(VDW )=1773.664 E(ELEC)=-32569.243 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=76.056 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-25424.281 grad(E)=0.466 E(BOND)=763.737 E(ANGL)=387.654 | | E(DIHE)=4046.994 E(IMPR)=94.469 E(VDW )=1773.760 E(ELEC)=-32569.313 | | E(HARM)=0.000 E(CDIH)=2.345 E(NCS )=0.000 E(NOE )=76.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0003 ----------------------- | Etotal =-25424.632 grad(E)=0.703 E(BOND)=763.835 E(ANGL)=387.689 | | E(DIHE)=4046.951 E(IMPR)=94.737 E(VDW )=1774.070 E(ELEC)=-32570.392 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=76.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-25424.712 grad(E)=0.472 E(BOND)=763.777 E(ANGL)=387.659 | | E(DIHE)=4046.963 E(IMPR)=94.525 E(VDW )=1773.975 E(ELEC)=-32570.069 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=76.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-25425.255 grad(E)=0.356 E(BOND)=764.071 E(ANGL)=387.700 | | E(DIHE)=4046.940 E(IMPR)=94.476 E(VDW )=1774.200 E(ELEC)=-32571.187 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=76.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-25425.294 grad(E)=0.451 E(BOND)=764.219 E(ANGL)=387.742 | | E(DIHE)=4046.933 E(IMPR)=94.530 E(VDW )=1774.282 E(ELEC)=-32571.579 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=76.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-25425.667 grad(E)=0.560 E(BOND)=764.630 E(ANGL)=387.680 | | E(DIHE)=4046.985 E(IMPR)=94.447 E(VDW )=1774.506 E(ELEC)=-32572.600 | | E(HARM)=0.000 E(CDIH)=2.407 E(NCS )=0.000 E(NOE )=76.280 | | 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= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-25425.703 grad(E)=0.421 E(BOND)=764.516 E(ANGL)=387.681 | | E(DIHE)=4046.972 E(IMPR)=94.382 E(VDW )=1774.453 E(ELEC)=-32572.368 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=76.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-25426.202 grad(E)=0.284 E(BOND)=764.591 E(ANGL)=387.491 | | E(DIHE)=4047.078 E(IMPR)=94.230 E(VDW )=1774.518 E(ELEC)=-32572.807 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=76.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-25426.299 grad(E)=0.380 E(BOND)=764.726 E(ANGL)=387.414 | | E(DIHE)=4047.152 E(IMPR)=94.219 E(VDW )=1774.567 E(ELEC)=-32573.100 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=76.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-25426.796 grad(E)=0.447 E(BOND)=764.800 E(ANGL)=387.226 | | E(DIHE)=4047.302 E(IMPR)=94.237 E(VDW )=1774.583 E(ELEC)=-32573.682 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=76.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-25426.797 grad(E)=0.458 E(BOND)=764.804 E(ANGL)=387.223 | | E(DIHE)=4047.306 E(IMPR)=94.244 E(VDW )=1774.583 E(ELEC)=-32573.695 | | E(HARM)=0.000 E(CDIH)=2.362 E(NCS )=0.000 E(NOE )=76.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-25427.156 grad(E)=0.563 E(BOND)=764.984 E(ANGL)=387.202 | | E(DIHE)=4047.335 E(IMPR)=94.394 E(VDW )=1774.590 E(ELEC)=-32574.426 | | E(HARM)=0.000 E(CDIH)=2.377 E(NCS )=0.000 E(NOE )=76.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-25427.186 grad(E)=0.430 E(BOND)=764.924 E(ANGL)=387.194 | | E(DIHE)=4047.328 E(IMPR)=94.291 E(VDW )=1774.587 E(ELEC)=-32574.268 | | E(HARM)=0.000 E(CDIH)=2.373 E(NCS )=0.000 E(NOE )=76.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-25427.627 grad(E)=0.311 E(BOND)=765.025 E(ANGL)=387.307 | | E(DIHE)=4047.253 E(IMPR)=94.320 E(VDW )=1774.618 E(ELEC)=-32574.929 | | E(HARM)=0.000 E(CDIH)=2.392 E(NCS )=0.000 E(NOE )=76.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-25427.663 grad(E)=0.395 E(BOND)=765.094 E(ANGL)=387.368 | | E(DIHE)=4047.228 E(IMPR)=94.401 E(VDW )=1774.632 E(ELEC)=-32575.174 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=76.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-25428.092 grad(E)=0.395 E(BOND)=765.027 E(ANGL)=387.409 | | E(DIHE)=4047.165 E(IMPR)=94.561 E(VDW )=1774.663 E(ELEC)=-32575.695 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=76.385 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-25428.095 grad(E)=0.428 E(BOND)=765.029 E(ANGL)=387.418 | | E(DIHE)=4047.160 E(IMPR)=94.594 E(VDW )=1774.666 E(ELEC)=-32575.740 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=76.385 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.371 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.241 E(NOE)= 2.907 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.077 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.237 E(NOE)= 2.804 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.705 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.205 E(NOE)= 2.099 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.718 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.218 E(NOE)= 2.372 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.055 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.215 E(NOE)= 2.303 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.712 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.212 E(NOE)= 2.242 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.767 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.267 E(NOE)= 3.552 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.349 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.219 E(NOE)= 2.407 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 8 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 8 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 8.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.374 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.164 E(NOE)= 1.348 ========== spectrum 1 restraint 235 ========== set-i-atoms 10 ARG HD2 set-j-atoms 13 PHE HE1 13 PHE HE2 R= 5.616 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.116 E(NOE)= 0.677 ========== spectrum 1 restraint 261 ========== set-i-atoms 38 TRP HZ2 set-j-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 R= 5.371 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.241 E(NOE)= 2.907 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.077 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.237 E(NOE)= 2.804 ========== spectrum 1 restraint 459 ========== set-i-atoms 33 GLU HA set-j-atoms 36 ARG HD1 R= 5.523 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.153 E(NOE)= 1.174 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.644 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.144 E(NOE)= 1.042 ========== spectrum 1 restraint 506 ========== set-i-atoms 42 GLU HA set-j-atoms 42 GLU HG1 R= 4.188 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.619 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.119 E(NOE)= 0.706 ========== 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= 4.097 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.107 E(NOE)= 0.568 ========== 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= 4.406 NOE= 0.00 (- 0.00/+ 4.30) Delta= -0.106 E(NOE)= 0.557 ========== spectrum 1 restraint 932 ========== set-i-atoms 10 ARG HA set-j-atoms 38 TRP HE1 R= 5.640 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.140 E(NOE)= 0.982 ========== spectrum 1 restraint 963 ========== set-i-atoms 63 PRO HD1 set-j-atoms 66 ILE HG12 R= 5.609 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.109 E(NOE)= 0.594 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.200 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.140 E(NOE)= 0.985 ========== spectrum 1 restraint 1020 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HG1 74 ARG HG2 R= 4.656 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.146 E(NOE)= 1.066 ========== spectrum 1 restraint 1025 ========== set-i-atoms 70 VAL HG11 70 VAL HG12 70 VAL HG13 70 VAL HG21 70 VAL HG22 70 VAL HG23 set-j-atoms 74 ARG HD2 R= 4.425 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.115 E(NOE)= 0.657 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.705 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.205 E(NOE)= 2.099 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.348 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.128 E(NOE)= 0.824 ========== spectrum 1 restraint 1387 ========== set-i-atoms 53 LEU HN set-j-atoms 339 LEU HD21 339 LEU HD22 339 LEU HD23 R= 5.718 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.218 E(NOE)= 2.372 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.362 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.132 E(NOE)= 0.872 ========== spectrum 1 restraint 1483 ========== set-i-atoms 37 GLN HA set-j-atoms 37 GLN HE22 R= 5.689 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.189 E(NOE)= 1.795 ========== spectrum 1 restraint 1600 ========== set-i-atoms 13 PHE HD1 13 PHE HD2 set-j-atoms 31 LEU HG R= 4.456 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.116 E(NOE)= 0.668 ========== spectrum 1 restraint 1640 ========== set-i-atoms 18 TYR HD1 18 TYR HD2 set-j-atoms 362 LEU HB2 R= 4.939 NOE= 0.00 (- 0.00/+ 4.80) Delta= -0.139 E(NOE)= 0.962 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.055 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.215 E(NOE)= 2.303 ========== spectrum 1 restraint 1989 ========== set-i-atoms 325 GLN HG2 set-j-atoms 326 GLU HN R= 5.168 NOE= 0.00 (- 0.00/+ 5.02) Delta= -0.148 E(NOE)= 1.095 ========== spectrum 1 restraint 1993 ========== set-i-atoms 322 THR HG21 322 THR HG22 322 THR HG23 set-j-atoms 326 GLU HG1 R= 4.622 NOE= 0.00 (- 0.00/+ 4.52) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 2118 ========== set-i-atoms 336 ARG HG1 set-j-atoms 340 ARG HN R= 5.408 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 2153 ========== set-i-atoms 342 GLU HA set-j-atoms 342 GLU HG1 R= 4.190 NOE= 0.00 (- 0.00/+ 4.07) Delta= -0.120 E(NOE)= 0.721 ========== spectrum 1 restraint 2273 ========== set-i-atoms 38 TRP HH2 set-j-atoms 356 GLU HB1 356 GLU HB2 R= 5.617 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.117 E(NOE)= 0.684 ========== spectrum 1 restraint 2406 ========== set-i-atoms 370 VAL HG11 370 VAL HG12 370 VAL HG13 370 VAL HG21 370 VAL HG22 370 VAL HG23 set-j-atoms 371 GLN HB1 371 GLN HB2 R= 4.189 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.199 E(NOE)= 1.989 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.189 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.129 E(NOE)= 0.838 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.385 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.175 E(NOE)= 1.538 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.712 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.212 E(NOE)= 2.242 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.330 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 3010 ========== set-i-atoms 39 LEU HD21 39 LEU HD22 39 LEU HD23 set-j-atoms 353 LEU HN R= 5.767 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.267 E(NOE)= 3.552 ========== spectrum 1 restraint 3082 ========== set-i-atoms 359 LEU HD11 359 LEU HD12 359 LEU HD13 set-j-atoms 381 ALA HN R= 5.605 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.125 E(NOE)= 0.785 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.371 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.141 E(NOE)= 0.998 ========== spectrum 1 restraint 3199 ========== set-i-atoms 338 TRP HZ2 set-j-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 R= 5.349 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.219 E(NOE)= 2.407 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.443 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 3259 ========== set-i-atoms 317 HIS HD2 set-j-atoms 319 GLU HB2 R= 5.291 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.131 E(NOE)= 0.863 ========== spectrum 1 restraint 3317 ========== set-i-atoms 85 VAL HB set-j-atoms 324 PRO HG1 R= 4.429 NOE= 0.00 (- 0.00/+ 4.31) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 3391 ========== set-i-atoms 24 PRO HD1 set-j-atoms 25 GLN HE21 25 GLN HE22 R= 5.474 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.134 E(NOE)= 0.898 ========== spectrum 1 restraint 3403 ========== set-i-atoms 25 GLN HG1 25 GLN HG2 set-j-atoms 382 ALA HB1 382 ALA HB2 382 ALA HB3 R= 3.784 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.144 E(NOE)= 1.030 ========== spectrum 1 restraint 3581 ========== set-i-atoms 46 LYS HE1 46 LYS HE2 set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.201 NOE= 0.00 (- 0.00/+ 4.09) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 3613 ========== set-i-atoms 51 GLU HN set-j-atoms 51 GLU HG1 51 GLU HG2 R= 3.767 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.177 E(NOE)= 1.567 ========== spectrum 1 restraint 3822 ========== set-i-atoms 324 PRO HD1 set-j-atoms 325 GLN HE21 325 GLN HE22 R= 5.442 NOE= 0.00 (- 0.00/+ 5.34) Delta= -0.102 E(NOE)= 0.517 ========== spectrum 1 restraint 3938 ========== set-i-atoms 351 GLU HN set-j-atoms 351 GLU HG1 351 GLU HG2 R= 3.767 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.177 E(NOE)= 1.570 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 46 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 46 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 46.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.193908E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.386 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.385687 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 319 N | 319 CA ) 1.401 1.458 -0.057 0.811 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 1 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.176281E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 1.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 HH11| 10 NH1 | 10 HH12) 113.166 120.002 -6.835 0.712 50.000 ( 11 HN | 11 N | 11 CA ) 112.530 119.237 -6.706 0.685 50.000 ( 11 CB | 11 CG | 11 HG ) 100.025 109.249 -9.223 1.296 50.000 ( 12 HH11| 12 NH1 | 12 HH12) 114.610 120.002 -5.391 0.443 50.000 ( 14 CZ | 14 NH2 | 14 HH22) 125.000 119.999 5.001 0.381 50.000 ( 15 CB | 15 SG | 15 HG ) 102.841 107.977 -5.136 0.402 50.000 ( 39 CG | 39 CD2 | 39 HD21) 103.111 109.473 -6.362 0.616 50.000 ( 40 HH21| 40 NH2 | 40 HH22) 114.743 120.002 -5.258 0.421 50.000 ( 44 HH11| 44 NH1 | 44 HH12) 113.973 120.002 -6.028 0.553 50.000 ( 49 CG | 49 SD | 49 CE ) 95.320 100.899 -5.578 2.370 250.000 ( 51 HN | 51 N | 51 CA ) 114.100 119.237 -5.137 0.402 50.000 ( 53 CB | 53 CA | 53 C ) 115.810 110.109 5.701 2.475 250.000 ( 74 CD | 74 NE | 74 HE ) 113.059 118.099 -5.039 0.387 50.000 ( 74 HH11| 74 NH1 | 74 HH12) 114.397 120.002 -5.605 0.478 50.000 ( 84 N | 84 CA | 84 HA ) 100.863 108.051 -7.188 0.787 50.000 ( 84 N | 84 CA | 84 CB ) 117.103 110.476 6.627 3.344 250.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.445 120.002 -5.556 0.470 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 113.631 120.002 -6.371 0.618 50.000 ( 310 HH21| 310 NH2 | 310 HH22) 114.561 120.002 -5.441 0.451 50.000 ( 311 HN | 311 N | 311 CA ) 113.332 119.237 -5.905 0.531 50.000 ( 311 CB | 311 CG | 311 HG ) 100.705 109.249 -8.544 1.112 50.000 ( 332 N | 332 CA | 332 HA ) 101.532 108.051 -6.519 0.647 50.000 ( 332 HA | 332 CA | 332 C ) 102.331 108.991 -6.660 0.676 50.000 ( 332 HH11| 332 NH1 | 332 HH12) 113.810 120.002 -6.192 0.584 50.000 ( 339 CG | 339 CD1 | 339 HD12) 103.129 109.473 -6.344 0.613 50.000 ( 340 N | 340 CA | 340 HA ) 102.258 108.051 -5.793 0.511 50.000 ( 346 CE | 346 NZ | 346 HZ3 ) 114.492 109.469 5.023 0.384 50.000 ( 346 C | 347 N | 347 HN ) 113.752 119.249 -5.497 0.460 50.000 ( 349 CG | 349 SD | 349 CE ) 95.726 100.899 -5.172 2.037 250.000 ( 353 HN | 353 N | 353 CA ) 113.824 119.237 -5.412 0.446 50.000 ( 352 C | 353 N | 353 HN ) 124.609 119.249 5.360 0.438 50.000 ( 362 CA | 362 CB | 362 HB2 ) 102.271 109.283 -7.012 0.749 50.000 ( 369 HH21| 369 NH2 | 369 HH22) 114.517 120.002 -5.484 0.458 50.000 ( 374 HH21| 374 NH2 | 374 HH22) 114.921 120.002 -5.080 0.393 50.000 ( 384 N | 384 CA | 384 HA ) 100.650 108.051 -7.401 0.834 50.000 ( 384 N | 384 CA | 384 CB ) 117.146 110.476 6.669 3.388 250.000 ( 389 HH11| 389 NH1 | 389 HH12) 114.873 120.002 -5.129 0.401 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 37 RMS deviation= 1.206 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.20552 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 37.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 172.978 180.000 7.022 1.502 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -172.149 180.000 -7.851 1.877 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 173.472 180.000 6.528 1.298 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) -174.621 180.000 -5.379 0.881 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 171.646 180.000 8.354 2.126 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 172.483 180.000 7.517 1.721 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 174.888 180.000 5.112 0.796 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) -172.951 180.000 -7.049 1.514 100.000 0 ( 303 CA | 303 C | 304 N | 304 CA ) 173.823 180.000 6.177 1.162 100.000 0 ( 304 CA | 304 C | 305 N | 305 CA ) -174.754 180.000 -5.246 0.838 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 173.731 180.000 6.269 1.197 100.000 0 ( 323 CA | 323 C | 324 N | 324 CA ) -174.971 180.000 -5.029 0.770 100.000 0 ( 325 CA | 325 C | 326 N | 326 CA ) 173.669 180.000 6.331 1.221 100.000 0 ( 326 CA | 326 C | 327 N | 327 CA ) 173.487 180.000 6.513 1.292 100.000 0 ( 332 CA | 332 C | 333 N | 333 CA ) 173.008 180.000 6.992 1.489 100.000 0 ( 335 CA | 335 C | 336 N | 336 CA ) 174.805 180.000 5.195 0.822 100.000 0 ( 349 CA | 349 C | 350 N | 350 CA ) 172.839 180.000 7.161 1.562 100.000 0 ( 353 CA | 353 C | 354 N | 354 CA ) 173.442 180.000 6.558 1.310 100.000 0 ( 361 CA | 361 C | 362 N | 362 CA ) 174.018 180.000 5.982 1.090 100.000 0 ( 370 CA | 370 C | 371 N | 371 CA ) -173.290 180.000 -6.710 1.371 100.000 0 ( 373 CA | 373 C | 374 N | 374 CA ) -174.428 180.000 -5.572 0.946 100.000 0 ( 379 CA | 379 C | 380 N | 380 CA ) 174.819 180.000 5.181 0.818 100.000 0 ( 388 CA | 388 C | 389 N | 389 CA ) 173.407 180.000 6.593 1.324 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.201 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.20052 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($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 7219 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7219 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 354950 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-7251.773 grad(E)=2.962 E(BOND)=77.254 E(ANGL)=332.679 | | E(DIHE)=809.432 E(IMPR)=94.594 E(VDW )=-820.019 E(ELEC)=-7824.490 | | E(HARM)=0.000 E(CDIH)=2.393 E(NCS )=0.000 E(NOE )=76.385 | | 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 | ------------------------------------------------------------------------------- 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 7219 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_7.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= 7219 current= 0 HEAP: maximum use= 3103187 current use= 822672 X-PLOR: total CPU time= 1498.2500 s X-PLOR: entry time at 16:23:16 21-Dec-05 X-PLOR: exit time at 16:48:15 21-Dec-05