XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 21-Dec-05 16:28:04 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_19.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_19.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_19.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_19.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_19." COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: -5037.41 COOR>REMARK E-NOE_restraints: 158.822 COOR>REMARK E-CDIH_restraints: 7.4626 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.79606E-02 COOR>REMARK RMS-CDIH_restraints: 0.681163 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 9 63 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 16:22:08 created by user: COOR>ATOM 1 HA1 GLY 1 4.699 -4.236 4.049 1.00 38.17 COOR>ATOM 2 HA2 GLY 1 4.336 -3.394 2.550 1.00 38.17 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 50.855000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 2.716000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 28.075000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -25.258000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.295000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -43.810000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2941(MAXA= 36000) NBOND= 2971(MAXB= 36000) NTHETA= 5385(MAXT= 36000) NGRP= 190(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3589(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 5601(MAXT= 36000) NGRP= 406(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2986(MAXA= 36000) NBOND= 3001(MAXB= 36000) NTHETA= 5400(MAXT= 36000) NGRP= 205(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3634(MAXA= 36000) NBOND= 3433(MAXB= 36000) NTHETA= 5616(MAXT= 36000) NGRP= 421(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3139(MAXA= 36000) NBOND= 3103(MAXB= 36000) NTHETA= 5451(MAXT= 36000) NGRP= 256(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3787(MAXA= 36000) NBOND= 3535(MAXB= 36000) NTHETA= 5667(MAXT= 36000) NGRP= 472(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3235(MAXA= 36000) NBOND= 3167(MAXB= 36000) NTHETA= 5483(MAXT= 36000) NGRP= 288(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3883(MAXA= 36000) NBOND= 3599(MAXB= 36000) NTHETA= 5699(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3319(MAXA= 36000) NBOND= 3223(MAXB= 36000) NTHETA= 5511(MAXT= 36000) NGRP= 316(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3967(MAXA= 36000) NBOND= 3655(MAXB= 36000) NTHETA= 5727(MAXT= 36000) NGRP= 532(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3466(MAXA= 36000) NBOND= 3321(MAXB= 36000) NTHETA= 5560(MAXT= 36000) NGRP= 365(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4114(MAXA= 36000) NBOND= 3753(MAXB= 36000) NTHETA= 5776(MAXT= 36000) NGRP= 581(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 3691(MAXA= 36000) NBOND= 3471(MAXB= 36000) NTHETA= 5635(MAXT= 36000) NGRP= 440(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4339(MAXA= 36000) NBOND= 3903(MAXB= 36000) NTHETA= 5851(MAXT= 36000) NGRP= 656(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3694(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 5636(MAXT= 36000) NGRP= 441(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4342(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 5852(MAXT= 36000) NGRP= 657(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3697(MAXA= 36000) NBOND= 3475(MAXB= 36000) NTHETA= 5637(MAXT= 36000) NGRP= 442(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4345(MAXA= 36000) NBOND= 3907(MAXB= 36000) NTHETA= 5853(MAXT= 36000) NGRP= 658(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 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= 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= 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= 3739(MAXA= 36000) NBOND= 3503(MAXB= 36000) NTHETA= 5651(MAXT= 36000) NGRP= 456(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4387(MAXA= 36000) NBOND= 3935(MAXB= 36000) NTHETA= 5867(MAXT= 36000) NGRP= 672(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3844(MAXA= 36000) NBOND= 3573(MAXB= 36000) NTHETA= 5686(MAXT= 36000) NGRP= 491(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4492(MAXA= 36000) NBOND= 4005(MAXB= 36000) NTHETA= 5902(MAXT= 36000) NGRP= 707(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3844(MAXA= 36000) NBOND= 3573(MAXB= 36000) NTHETA= 5686(MAXT= 36000) NGRP= 491(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4492(MAXA= 36000) NBOND= 4005(MAXB= 36000) NTHETA= 5902(MAXT= 36000) NGRP= 707(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3877(MAXA= 36000) NBOND= 3595(MAXB= 36000) NTHETA= 5697(MAXT= 36000) NGRP= 502(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4525(MAXA= 36000) NBOND= 4027(MAXB= 36000) NTHETA= 5913(MAXT= 36000) NGRP= 718(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4084(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 5766(MAXT= 36000) NGRP= 571(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4732(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 5982(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4210(MAXA= 36000) NBOND= 3817(MAXB= 36000) NTHETA= 5808(MAXT= 36000) NGRP= 613(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4858(MAXA= 36000) NBOND= 4249(MAXB= 36000) NTHETA= 6024(MAXT= 36000) NGRP= 829(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4336(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 5850(MAXT= 36000) NGRP= 655(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4984(MAXA= 36000) NBOND= 4333(MAXB= 36000) NTHETA= 6066(MAXT= 36000) NGRP= 871(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4588(MAXA= 36000) NBOND= 4069(MAXB= 36000) NTHETA= 5934(MAXT= 36000) NGRP= 739(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5236(MAXA= 36000) NBOND= 4501(MAXB= 36000) NTHETA= 6150(MAXT= 36000) NGRP= 955(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4654(MAXA= 36000) NBOND= 4113(MAXB= 36000) NTHETA= 5956(MAXT= 36000) NGRP= 761(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5302(MAXA= 36000) NBOND= 4545(MAXB= 36000) NTHETA= 6172(MAXT= 36000) NGRP= 977(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4711(MAXA= 36000) NBOND= 4151(MAXB= 36000) NTHETA= 5975(MAXT= 36000) NGRP= 780(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5359(MAXA= 36000) NBOND= 4583(MAXB= 36000) NTHETA= 6191(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4864(MAXA= 36000) NBOND= 4253(MAXB= 36000) NTHETA= 6026(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5512(MAXA= 36000) NBOND= 4685(MAXB= 36000) NTHETA= 6242(MAXT= 36000) NGRP= 1047(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4888(MAXA= 36000) NBOND= 4269(MAXB= 36000) NTHETA= 6034(MAXT= 36000) NGRP= 839(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5536(MAXA= 36000) NBOND= 4701(MAXB= 36000) NTHETA= 6250(MAXT= 36000) NGRP= 1055(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5014(MAXA= 36000) NBOND= 4353(MAXB= 36000) NTHETA= 6076(MAXT= 36000) NGRP= 881(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4785(MAXB= 36000) NTHETA= 6292(MAXT= 36000) NGRP= 1097(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5149(MAXA= 36000) NBOND= 4443(MAXB= 36000) NTHETA= 6121(MAXT= 36000) NGRP= 926(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5797(MAXA= 36000) NBOND= 4875(MAXB= 36000) NTHETA= 6337(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5167(MAXA= 36000) NBOND= 4455(MAXB= 36000) NTHETA= 6127(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5815(MAXA= 36000) NBOND= 4887(MAXB= 36000) NTHETA= 6343(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5167(MAXA= 36000) NBOND= 4455(MAXB= 36000) NTHETA= 6127(MAXT= 36000) NGRP= 932(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5815(MAXA= 36000) NBOND= 4887(MAXB= 36000) NTHETA= 6343(MAXT= 36000) NGRP= 1148(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5248(MAXA= 36000) NBOND= 4509(MAXB= 36000) NTHETA= 6154(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5506(MAXA= 36000) NBOND= 4681(MAXB= 36000) NTHETA= 6240(MAXT= 36000) NGRP= 1045(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6154(MAXA= 36000) NBOND= 5113(MAXB= 36000) NTHETA= 6456(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5521(MAXA= 36000) NBOND= 4691(MAXB= 36000) NTHETA= 6245(MAXT= 36000) NGRP= 1050(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6169(MAXA= 36000) NBOND= 5123(MAXB= 36000) NTHETA= 6461(MAXT= 36000) NGRP= 1266(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6181(MAXA= 36000) NBOND= 5131(MAXB= 36000) NTHETA= 6465(MAXT= 36000) NGRP= 1270(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5761(MAXA= 36000) NBOND= 4851(MAXB= 36000) NTHETA= 6325(MAXT= 36000) NGRP= 1130(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6409(MAXA= 36000) NBOND= 5283(MAXB= 36000) NTHETA= 6541(MAXT= 36000) NGRP= 1346(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6472(MAXA= 36000) NBOND= 5325(MAXB= 36000) NTHETA= 6562(MAXT= 36000) NGRP= 1367(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5962(MAXA= 36000) NBOND= 4985(MAXB= 36000) NTHETA= 6392(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6610(MAXA= 36000) NBOND= 5417(MAXB= 36000) NTHETA= 6608(MAXT= 36000) NGRP= 1413(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6091(MAXA= 36000) NBOND= 5071(MAXB= 36000) NTHETA= 6435(MAXT= 36000) NGRP= 1240(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6739(MAXA= 36000) NBOND= 5503(MAXB= 36000) NTHETA= 6651(MAXT= 36000) NGRP= 1456(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6307(MAXA= 36000) NBOND= 5215(MAXB= 36000) NTHETA= 6507(MAXT= 36000) NGRP= 1312(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6955(MAXA= 36000) NBOND= 5647(MAXB= 36000) NTHETA= 6723(MAXT= 36000) NGRP= 1528(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6397(MAXA= 36000) NBOND= 5275(MAXB= 36000) NTHETA= 6537(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7045(MAXA= 36000) NBOND= 5707(MAXB= 36000) NTHETA= 6753(MAXT= 36000) NGRP= 1558(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6568(MAXA= 36000) NBOND= 5389(MAXB= 36000) NTHETA= 6594(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7216(MAXA= 36000) NBOND= 5821(MAXB= 36000) NTHETA= 6810(MAXT= 36000) NGRP= 1615(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6571(MAXA= 36000) NBOND= 5391(MAXB= 36000) NTHETA= 6595(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6649(MAXA= 36000) NBOND= 5443(MAXB= 36000) NTHETA= 6621(MAXT= 36000) NGRP= 1426(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7297(MAXA= 36000) NBOND= 5875(MAXB= 36000) NTHETA= 6837(MAXT= 36000) NGRP= 1642(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6874(MAXA= 36000) NBOND= 5593(MAXB= 36000) NTHETA= 6696(MAXT= 36000) NGRP= 1501(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7522(MAXA= 36000) NBOND= 6025(MAXB= 36000) NTHETA= 6912(MAXT= 36000) NGRP= 1717(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6913(MAXA= 36000) NBOND= 5619(MAXB= 36000) NTHETA= 6709(MAXT= 36000) NGRP= 1514(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7561(MAXA= 36000) NBOND= 6051(MAXB= 36000) NTHETA= 6925(MAXT= 36000) NGRP= 1730(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6913(MAXA= 36000) NBOND= 5619(MAXB= 36000) NTHETA= 6709(MAXT= 36000) NGRP= 1514(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7561(MAXA= 36000) NBOND= 6051(MAXB= 36000) NTHETA= 6925(MAXT= 36000) NGRP= 1730(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 6916(MAXA= 36000) NBOND= 5621(MAXB= 36000) NTHETA= 6710(MAXT= 36000) NGRP= 1515(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7564(MAXA= 36000) NBOND= 6053(MAXB= 36000) NTHETA= 6926(MAXT= 36000) NGRP= 1731(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7021(MAXA= 36000) NBOND= 5691(MAXB= 36000) NTHETA= 6745(MAXT= 36000) NGRP= 1550(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7669(MAXA= 36000) NBOND= 6123(MAXB= 36000) NTHETA= 6961(MAXT= 36000) NGRP= 1766(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7030(MAXA= 36000) NBOND= 5697(MAXB= 36000) NTHETA= 6748(MAXT= 36000) NGRP= 1553(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7678(MAXA= 36000) NBOND= 6129(MAXB= 36000) NTHETA= 6964(MAXT= 36000) NGRP= 1769(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7030(MAXA= 36000) NBOND= 5697(MAXB= 36000) NTHETA= 6748(MAXT= 36000) NGRP= 1553(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7678(MAXA= 36000) NBOND= 6129(MAXB= 36000) NTHETA= 6964(MAXT= 36000) NGRP= 1769(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7039(MAXA= 36000) NBOND= 5703(MAXB= 36000) NTHETA= 6751(MAXT= 36000) NGRP= 1556(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7687(MAXA= 36000) NBOND= 6135(MAXB= 36000) NTHETA= 6967(MAXT= 36000) NGRP= 1772(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7195(MAXA= 36000) NBOND= 5807(MAXB= 36000) NTHETA= 6803(MAXT= 36000) NGRP= 1608(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7843(MAXA= 36000) NBOND= 6239(MAXB= 36000) NTHETA= 7019(MAXT= 36000) NGRP= 1824(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7852(MAXA= 36000) NBOND= 6245(MAXB= 36000) NTHETA= 7022(MAXT= 36000) NGRP= 1827(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7852(MAXA= 36000) NBOND= 6245(MAXB= 36000) NTHETA= 7022(MAXT= 36000) NGRP= 1827(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7216(MAXA= 36000) NBOND= 5821(MAXB= 36000) NTHETA= 6810(MAXT= 36000) NGRP= 1615(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7864(MAXA= 36000) NBOND= 6253(MAXB= 36000) NTHETA= 7026(MAXT= 36000) NGRP= 1831(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7333(MAXA= 36000) NBOND= 5899(MAXB= 36000) NTHETA= 6849(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7981(MAXA= 36000) NBOND= 6331(MAXB= 36000) NTHETA= 7065(MAXT= 36000) NGRP= 1870(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7333(MAXA= 36000) NBOND= 5899(MAXB= 36000) NTHETA= 6849(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7981(MAXA= 36000) NBOND= 6331(MAXB= 36000) NTHETA= 7065(MAXT= 36000) NGRP= 1870(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7333(MAXA= 36000) NBOND= 5899(MAXB= 36000) NTHETA= 6849(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7981(MAXA= 36000) NBOND= 6331(MAXB= 36000) NTHETA= 7065(MAXT= 36000) NGRP= 1870(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7333(MAXA= 36000) NBOND= 5899(MAXB= 36000) NTHETA= 6849(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 7981(MAXA= 36000) NBOND= 6331(MAXB= 36000) NTHETA= 7065(MAXT= 36000) NGRP= 1870(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7423(MAXA= 36000) NBOND= 5959(MAXB= 36000) NTHETA= 6879(MAXT= 36000) NGRP= 1684(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 8071(MAXA= 36000) NBOND= 6391(MAXB= 36000) NTHETA= 7095(MAXT= 36000) NGRP= 1900(MAXGRP= 36000) NPHI= 4400(MAXP= 60000) NIMPHI= 1538(MAXIMP= 24000) NDON= 340(MAXPAD= 10000) NACC= 275(MAXPAD= 10000) NNB= 912(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 7423(MAXA= 36000) NBOND= 5959(MAXB= 36000) NTHETA= 6879(MAXT= 36000) NGRP= 1684(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= 7423(MAXA= 36000) NBOND= 5959(MAXB= 36000) NTHETA= 6879(MAXT= 36000) NGRP= 1684(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 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 3 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 6 atoms have been selected out of 7423 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 7423 SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN> (segi " " and resi 6 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 79 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 7423 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 7423 SELRPN> (segi " " and resi 306 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -27 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 306 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 307 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 307 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 308 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 308 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 309 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 309 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 310 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 310 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 311 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 311 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 312 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 312 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 313 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 313 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -76 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 314 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -19 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 314 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -86 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 315 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -28 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 315 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -83 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 316 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 316 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 317 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 121 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 317 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -87 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 318 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 318 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 318 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 319 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 319 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 320 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -27 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 320 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -69 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 321 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 321 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -97 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 322 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 322 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 322 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 323 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 324 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -36 5 2 DIHEDRAL>assign SELRPN> (segi " " and resi 324 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 325 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 325 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 326 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 326 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 327 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 327 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 328 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 328 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 329 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 329 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 330 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 330 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 331 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 331 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 332 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 332 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 333 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 333 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 334 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 334 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 335 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 335 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 336 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 336 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 337 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 337 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 337 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 338 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -32 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 341 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 342 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 342 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -102 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 343 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 343 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 343 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 344 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -17 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 344 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -92 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 345 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 165 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 345 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 346 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 346 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 347 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 347 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 348 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 348 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 349 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 349 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 350 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 350 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 351 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 351 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 352 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 352 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 353 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 353 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 354 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 354 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 355 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 355 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 356 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 356 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 357 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 357 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 358 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 358 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 359 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 359 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 360 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 360 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 360 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 361 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi #397 and name n ) SELRPN: 0 atoms have been selected out of 7423 %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 7423 %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 7423 %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 7423 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 7423 %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 7423 %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 7423 %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 7423 force-constant= 1 -37 9 2 DIHEDRAL>assign SELRPN> (segi " " and resi -1 and name c ) SELRPN: 0 atoms have been selected out of 7423 %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 7423 %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 7423 %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 7423 %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 7423 SELRPN> (segi " " and resi 365 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 365 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 366 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 366 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 367 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 367 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 368 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 368 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 369 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 369 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 370 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 370 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 371 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 371 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 372 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 372 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 372 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 373 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 375 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 75 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 376 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 376 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 376 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 377 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 18 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 378 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -36 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 378 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 379 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 379 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 380 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 380 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 381 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 381 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 382 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 382 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 383 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 383 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 384 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 384 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 385 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 385 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 386 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 386 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -71 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 387 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -33 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 387 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7423 force-constant= 1 -73 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 388 and name n ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 388 and name ca ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 388 and name c ) SELRPN: 1 atoms have been selected out of 7423 SELRPN> (segi " " and resi 389 and name n ) SELRPN: 1 atoms have been selected out of 7423 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 4482 atoms have been selected out of 7423 SELRPN: 4482 atoms have been selected out of 7423 SELRPN: 4482 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 7423 SELRPN: 2941 atoms have been selected out of 7423 SELRPN: 2941 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 13446 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20947 exclusions, 7575 interactions(1-4) and 13372 GB exclusions NBONDS: found 778827 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15335.064 grad(E)=10.126 E(BOND)=2.894 E(ANGL)=6.681 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=993.779 E(ELEC)=-17720.597 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-15425.975 grad(E)=8.808 E(BOND)=6.469 E(ANGL)=12.165 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=985.667 E(ELEC)=-17812.456 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-15611.542 grad(E)=7.661 E(BOND)=114.088 E(ANGL)=171.683 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=950.537 E(ELEC)=-18230.028 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-15804.942 grad(E)=6.202 E(BOND)=258.638 E(ANGL)=81.099 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=927.144 E(ELEC)=-18454.002 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-15895.593 grad(E)=6.567 E(BOND)=546.655 E(ANGL)=19.493 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=899.985 E(ELEC)=-18743.906 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-16156.400 grad(E)=6.046 E(BOND)=596.347 E(ANGL)=21.890 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=908.170 E(ELEC)=-19064.985 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-16321.934 grad(E)=8.111 E(BOND)=936.992 E(ANGL)=42.722 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=938.926 E(ELEC)=-19622.754 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0011 ----------------------- | Etotal =-16572.841 grad(E)=14.199 E(BOND)=1491.863 E(ANGL)=258.349 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1002.050 E(ELEC)=-20707.282 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-16647.973 grad(E)=10.712 E(BOND)=1260.511 E(ANGL)=116.611 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=971.541 E(ELEC)=-20378.816 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-17086.754 grad(E)=7.368 E(BOND)=962.864 E(ANGL)=29.708 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=999.248 E(ELEC)=-20460.752 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-17233.094 grad(E)=8.305 E(BOND)=822.665 E(ANGL)=39.869 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1046.595 E(ELEC)=-20524.402 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-17432.110 grad(E)=8.410 E(BOND)=522.473 E(ANGL)=166.753 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1087.088 E(ELEC)=-20590.603 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-17454.697 grad(E)=6.663 E(BOND)=580.300 E(ANGL)=82.087 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1075.789 E(ELEC)=-20575.053 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-17583.249 grad(E)=5.307 E(BOND)=305.667 E(ANGL)=51.853 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1107.925 E(ELEC)=-20430.872 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17589.655 grad(E)=5.529 E(BOND)=248.409 E(ANGL)=53.087 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1117.456 E(ELEC)=-20390.785 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-17657.956 grad(E)=5.752 E(BOND)=210.697 E(ANGL)=38.454 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1100.644 E(ELEC)=-20389.930 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-17672.987 grad(E)=7.034 E(BOND)=191.531 E(ANGL)=52.941 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1089.618 E(ELEC)=-20389.257 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-17823.403 grad(E)=6.474 E(BOND)=242.053 E(ANGL)=46.098 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1056.638 E(ELEC)=-20550.370 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779332 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-18019.629 grad(E)=8.713 E(BOND)=648.418 E(ANGL)=137.327 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=987.658 E(ELEC)=-21175.210 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0003 ----------------------- | Etotal =-18042.380 grad(E)=7.274 E(BOND)=519.798 E(ANGL)=88.971 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=995.873 E(ELEC)=-21029.202 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-17973.089 grad(E)=12.528 E(BOND)=909.282 E(ANGL)=218.740 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=984.604 E(ELEC)=-21467.894 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-18184.234 grad(E)=6.738 E(BOND)=626.093 E(ANGL)=47.619 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=980.634 E(ELEC)=-21220.758 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-18294.975 grad(E)=5.647 E(BOND)=592.038 E(ANGL)=25.785 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=982.892 E(ELEC)=-21277.869 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-18294.987 grad(E)=5.661 E(BOND)=592.299 E(ANGL)=26.025 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=982.964 E(ELEC)=-21278.454 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-18356.175 grad(E)=5.393 E(BOND)=497.304 E(ANGL)=34.330 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=985.318 E(ELEC)=-21255.307 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-18360.452 grad(E)=5.743 E(BOND)=472.625 E(ANGL)=45.626 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=986.423 E(ELEC)=-21247.304 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-18398.834 grad(E)=5.864 E(BOND)=326.021 E(ANGL)=33.462 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=962.588 E(ELEC)=-21103.084 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0002 ----------------------- | Etotal =-18405.919 grad(E)=5.357 E(BOND)=357.389 E(ANGL)=29.610 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=968.876 E(ELEC)=-21143.974 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-18441.771 grad(E)=5.353 E(BOND)=335.815 E(ANGL)=61.105 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=959.606 E(ELEC)=-21180.476 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18442.530 grad(E)=5.542 E(BOND)=333.637 E(ANGL)=70.120 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=958.137 E(ELEC)=-21186.603 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-18502.107 grad(E)=5.243 E(BOND)=304.837 E(ANGL)=64.980 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=955.211 E(ELEC)=-21209.315 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-18539.118 grad(E)=6.002 E(BOND)=283.027 E(ANGL)=88.324 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=953.824 E(ELEC)=-21246.471 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0007 ----------------------- | Etotal =-18651.687 grad(E)=5.549 E(BOND)=327.825 E(ANGL)=50.160 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=982.623 E(ELEC)=-21394.473 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-18655.418 grad(E)=5.763 E(BOND)=351.215 E(ANGL)=47.245 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=990.384 E(ELEC)=-21426.441 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0008 ----------------------- | Etotal =-18787.572 grad(E)=5.753 E(BOND)=446.422 E(ANGL)=64.843 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1028.288 E(ELEC)=-21709.304 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-18796.335 grad(E)=6.409 E(BOND)=501.638 E(ANGL)=82.366 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1043.151 E(ELEC)=-21805.669 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-18710.373 grad(E)=9.468 E(BOND)=817.393 E(ANGL)=98.721 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1117.858 E(ELEC)=-22126.524 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-18849.527 grad(E)=5.638 E(BOND)=590.171 E(ANGL)=37.360 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1069.467 E(ELEC)=-21928.703 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-18891.377 grad(E)=5.245 E(BOND)=524.803 E(ANGL)=21.273 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1066.911 E(ELEC)=-21886.544 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-18896.389 grad(E)=5.608 E(BOND)=499.191 E(ANGL)=22.494 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1065.802 E(ELEC)=-21866.055 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | 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 | ------------------------------------------------------------------------------- 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 7423 X-PLOR> vector do (refx=x) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refy=y) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refz=z) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2971 atoms have been selected out of 7423 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 7423 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 7423 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 7423 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 7423 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 7423 SELRPN: 0 atoms have been selected out of 7423 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22269 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 20947 exclusions, 7575 interactions(1-4) and 13372 GB exclusions NBONDS: found 779628 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 =-18896.389 grad(E)=5.608 E(BOND)=499.191 E(ANGL)=22.494 | | E(DIHE)=1215.877 E(IMPR)=0.018 E(VDW )=1065.802 E(ELEC)=-21866.055 | | E(HARM)=0.000 E(CDIH)=7.463 E(NCS )=0.000 E(NOE )=158.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18906.183 grad(E)=5.381 E(BOND)=498.647 E(ANGL)=22.195 | | E(DIHE)=1215.622 E(IMPR)=0.018 E(VDW )=1062.982 E(ELEC)=-21870.769 | | E(HARM)=0.001 E(CDIH)=7.077 E(NCS )=0.000 E(NOE )=158.045 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18975.882 grad(E)=3.840 E(BOND)=503.183 E(ANGL)=27.065 | | E(DIHE)=1213.330 E(IMPR)=0.076 E(VDW )=1038.043 E(ELEC)=-21913.193 | | E(HARM)=0.098 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=151.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-19019.151 grad(E)=4.730 E(BOND)=546.218 E(ANGL)=63.360 | | E(DIHE)=1209.652 E(IMPR)=0.374 E(VDW )=999.510 E(ELEC)=-21981.510 | | E(HARM)=0.586 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=140.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-19168.569 grad(E)=3.646 E(BOND)=462.699 E(ANGL)=75.961 | | E(DIHE)=1203.186 E(IMPR)=2.217 E(VDW )=938.265 E(ELEC)=-21973.970 | | E(HARM)=1.935 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=118.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-19321.180 grad(E)=5.557 E(BOND)=370.988 E(ANGL)=153.346 | | E(DIHE)=1188.630 E(IMPR)=13.407 E(VDW )=812.258 E(ELEC)=-21954.144 | | E(HARM)=10.305 E(CDIH)=10.182 E(NCS )=0.000 E(NOE )=73.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0009 ----------------------- | Etotal =-19292.656 grad(E)=11.252 E(BOND)=415.598 E(ANGL)=297.973 | | E(DIHE)=1173.855 E(IMPR)=52.144 E(VDW )=688.932 E(ELEC)=-22014.183 | | E(HARM)=38.314 E(CDIH)=20.875 E(NCS )=0.000 E(NOE )=33.835 | | 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= 8 ------ stepsize= 0.0004 ----------------------- | Etotal =-19464.932 grad(E)=4.507 E(BOND)=280.150 E(ANGL)=198.010 | | E(DIHE)=1180.725 E(IMPR)=28.809 E(VDW )=746.707 E(ELEC)=-21983.910 | | E(HARM)=21.025 E(CDIH)=12.012 E(NCS )=0.000 E(NOE )=51.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-19585.615 grad(E)=3.390 E(BOND)=309.240 E(ANGL)=232.089 | | E(DIHE)=1174.547 E(IMPR)=40.925 E(VDW )=716.008 E(ELEC)=-22139.371 | | E(HARM)=30.724 E(CDIH)=9.013 E(NCS )=0.000 E(NOE )=41.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-19600.063 grad(E)=4.399 E(BOND)=354.503 E(ANGL)=255.789 | | E(DIHE)=1171.795 E(IMPR)=47.664 E(VDW )=702.764 E(ELEC)=-22215.117 | | E(HARM)=36.416 E(CDIH)=9.205 E(NCS )=0.000 E(NOE )=36.919 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-19698.338 grad(E)=4.333 E(BOND)=515.209 E(ANGL)=279.909 | | E(DIHE)=1163.298 E(IMPR)=63.536 E(VDW )=666.558 E(ELEC)=-22476.486 | | E(HARM)=54.409 E(CDIH)=7.385 E(NCS )=0.000 E(NOE )=27.843 | | 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= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-19704.157 grad(E)=3.462 E(BOND)=466.250 E(ANGL)=271.740 | | E(DIHE)=1164.835 E(IMPR)=60.272 E(VDW )=672.855 E(ELEC)=-22426.654 | | E(HARM)=50.552 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=29.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 779526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-19773.390 grad(E)=3.133 E(BOND)=529.799 E(ANGL)=244.693 | | E(DIHE)=1161.728 E(IMPR)=62.711 E(VDW )=656.835 E(ELEC)=-22518.837 | | E(HARM)=59.161 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=27.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-19773.877 grad(E)=3.389 E(BOND)=539.971 E(ANGL)=243.176 | | E(DIHE)=1161.462 E(IMPR)=62.969 E(VDW )=655.464 E(ELEC)=-22527.235 | | E(HARM)=60.031 E(CDIH)=2.804 E(NCS )=0.000 E(NOE )=27.481 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-19856.204 grad(E)=2.985 E(BOND)=566.506 E(ANGL)=231.404 | | E(DIHE)=1158.575 E(IMPR)=61.327 E(VDW )=647.806 E(ELEC)=-22621.998 | | E(HARM)=70.332 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=28.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-19860.740 grad(E)=3.720 E(BOND)=587.646 E(ANGL)=232.722 | | E(DIHE)=1157.867 E(IMPR)=61.101 E(VDW )=645.910 E(ELEC)=-22650.118 | | E(HARM)=73.852 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=28.372 | | E(COUP)=0.000 E(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 =-19949.486 grad(E)=3.460 E(BOND)=512.729 E(ANGL)=232.680 | | E(DIHE)=1155.516 E(IMPR)=59.896 E(VDW )=638.801 E(ELEC)=-22675.570 | | E(HARM)=91.539 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=30.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-19949.504 grad(E)=3.511 E(BOND)=512.466 E(ANGL)=232.983 | | E(DIHE)=1155.492 E(IMPR)=59.899 E(VDW )=638.722 E(ELEC)=-22675.942 | | E(HARM)=91.833 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=30.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-20023.345 grad(E)=3.306 E(BOND)=399.157 E(ANGL)=234.277 | | E(DIHE)=1153.924 E(IMPR)=60.851 E(VDW )=632.786 E(ELEC)=-22653.696 | | E(HARM)=112.256 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=33.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-20023.764 grad(E)=3.066 E(BOND)=402.917 E(ANGL)=233.228 | | E(DIHE)=1154.014 E(IMPR)=60.710 E(VDW )=633.100 E(ELEC)=-22655.246 | | E(HARM)=110.691 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=33.583 | | 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= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-20082.044 grad(E)=3.140 E(BOND)=358.640 E(ANGL)=248.435 | | E(DIHE)=1150.762 E(IMPR)=62.380 E(VDW )=629.711 E(ELEC)=-22697.461 | | E(HARM)=128.364 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=33.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-20082.085 grad(E)=3.224 E(BOND)=358.549 E(ANGL)=249.137 | | E(DIHE)=1150.676 E(IMPR)=62.439 E(VDW )=629.646 E(ELEC)=-22698.610 | | E(HARM)=128.881 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=33.845 | | 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= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-20157.824 grad(E)=2.742 E(BOND)=340.595 E(ANGL)=246.885 | | E(DIHE)=1146.761 E(IMPR)=65.535 E(VDW )=624.311 E(ELEC)=-22768.972 | | E(HARM)=150.172 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=32.280 | | 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= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-20165.243 grad(E)=3.636 E(BOND)=349.116 E(ANGL)=250.891 | | E(DIHE)=1145.243 E(IMPR)=67.117 E(VDW )=622.754 E(ELEC)=-22798.978 | | E(HARM)=160.184 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=31.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-20253.394 grad(E)=3.374 E(BOND)=384.161 E(ANGL)=253.487 | | E(DIHE)=1140.935 E(IMPR)=72.498 E(VDW )=620.759 E(ELEC)=-22958.082 | | E(HARM)=196.027 E(CDIH)=6.311 E(NCS )=0.000 E(NOE )=30.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-20253.660 grad(E)=3.562 E(BOND)=389.334 E(ANGL)=254.725 | | E(DIHE)=1140.726 E(IMPR)=72.855 E(VDW )=620.781 E(ELEC)=-22967.316 | | E(HARM)=198.296 E(CDIH)=6.450 E(NCS )=0.000 E(NOE )=30.489 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-20320.771 grad(E)=3.665 E(BOND)=490.845 E(ANGL)=279.542 | | E(DIHE)=1136.311 E(IMPR)=77.630 E(VDW )=621.475 E(ELEC)=-23199.209 | | E(HARM)=239.009 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=29.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-20323.638 grad(E)=2.998 E(BOND)=463.248 E(ANGL)=272.997 | | E(DIHE)=1136.975 E(IMPR)=76.732 E(VDW )=621.016 E(ELEC)=-23160.062 | | E(HARM)=231.695 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=29.203 | | 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 779858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-20377.063 grad(E)=2.647 E(BOND)=497.494 E(ANGL)=273.151 | | E(DIHE)=1135.456 E(IMPR)=78.871 E(VDW )=622.469 E(ELEC)=-23270.983 | | E(HARM)=255.346 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=28.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-20377.403 grad(E)=2.860 E(BOND)=503.700 E(ANGL)=273.816 | | E(DIHE)=1135.337 E(IMPR)=79.082 E(VDW )=622.673 E(ELEC)=-23280.564 | | E(HARM)=257.494 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=28.280 | | 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= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-20429.437 grad(E)=2.818 E(BOND)=508.999 E(ANGL)=269.556 | | E(DIHE)=1134.224 E(IMPR)=80.577 E(VDW )=631.101 E(ELEC)=-23364.108 | | E(HARM)=280.082 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=27.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-20429.687 grad(E)=3.018 E(BOND)=512.093 E(ANGL)=269.845 | | E(DIHE)=1134.149 E(IMPR)=80.719 E(VDW )=631.788 E(ELEC)=-23370.334 | | E(HARM)=281.856 E(CDIH)=2.457 E(NCS )=0.000 E(NOE )=27.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-20493.379 grad(E)=2.531 E(BOND)=491.458 E(ANGL)=272.594 | | E(DIHE)=1131.698 E(IMPR)=81.772 E(VDW )=637.738 E(ELEC)=-23446.063 | | E(HARM)=306.682 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=27.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-20496.539 grad(E)=3.132 E(BOND)=495.161 E(ANGL)=276.895 | | E(DIHE)=1131.074 E(IMPR)=82.248 E(VDW )=639.706 E(ELEC)=-23467.217 | | E(HARM)=314.089 E(CDIH)=4.048 E(NCS )=0.000 E(NOE )=27.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-20554.923 grad(E)=3.193 E(BOND)=433.383 E(ANGL)=286.918 | | E(DIHE)=1128.572 E(IMPR)=84.097 E(VDW )=640.739 E(ELEC)=-23508.430 | | E(HARM)=348.517 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=28.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-20555.943 grad(E)=2.802 E(BOND)=435.035 E(ANGL)=284.252 | | E(DIHE)=1128.834 E(IMPR)=83.801 E(VDW )=640.463 E(ELEC)=-23503.631 | | E(HARM)=344.288 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=27.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-20598.477 grad(E)=2.797 E(BOND)=404.237 E(ANGL)=291.449 | | E(DIHE)=1127.439 E(IMPR)=84.667 E(VDW )=646.296 E(ELEC)=-23551.817 | | E(HARM)=367.809 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=28.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-20598.965 grad(E)=2.517 E(BOND)=403.629 E(ANGL)=290.095 | | E(DIHE)=1127.565 E(IMPR)=84.552 E(VDW )=645.672 E(ELEC)=-23547.159 | | E(HARM)=365.440 E(CDIH)=2.627 E(NCS )=0.000 E(NOE )=28.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-20641.756 grad(E)=2.200 E(BOND)=408.791 E(ANGL)=290.879 | | E(DIHE)=1126.082 E(IMPR)=83.898 E(VDW )=647.209 E(ELEC)=-23610.054 | | E(HARM)=381.607 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=28.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-20644.418 grad(E)=2.765 E(BOND)=418.395 E(ANGL)=292.948 | | E(DIHE)=1125.633 E(IMPR)=83.778 E(VDW )=647.885 E(ELEC)=-23630.039 | | E(HARM)=387.016 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=28.445 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 22269 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21031.433 grad(E)=2.853 E(BOND)=418.395 E(ANGL)=292.948 | | E(DIHE)=1125.633 E(IMPR)=83.778 E(VDW )=647.885 E(ELEC)=-23630.039 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=28.445 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-21040.497 grad(E)=2.347 E(BOND)=413.314 E(ANGL)=290.430 | | E(DIHE)=1125.443 E(IMPR)=83.845 E(VDW )=647.174 E(ELEC)=-23630.429 | | E(HARM)=0.004 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=28.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-21058.118 grad(E)=1.952 E(BOND)=409.934 E(ANGL)=281.913 | | E(DIHE)=1124.638 E(IMPR)=84.167 E(VDW )=644.174 E(ELEC)=-23632.122 | | E(HARM)=0.114 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=27.843 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-21077.570 grad(E)=1.421 E(BOND)=417.144 E(ANGL)=277.824 | | E(DIHE)=1123.989 E(IMPR)=84.572 E(VDW )=642.721 E(ELEC)=-23652.592 | | E(HARM)=0.251 E(CDIH)=1.214 E(NCS )=0.000 E(NOE )=27.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-21086.290 grad(E)=2.037 E(BOND)=437.722 E(ANGL)=275.569 | | E(DIHE)=1123.229 E(IMPR)=85.187 E(VDW )=641.074 E(ELEC)=-23678.308 | | E(HARM)=0.601 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=26.709 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-21114.079 grad(E)=2.161 E(BOND)=471.529 E(ANGL)=280.714 | | E(DIHE)=1121.985 E(IMPR)=87.245 E(VDW )=637.637 E(ELEC)=-23745.152 | | E(HARM)=1.832 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=25.715 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-21114.087 grad(E)=2.124 E(BOND)=470.648 E(ANGL)=280.512 | | E(DIHE)=1122.003 E(IMPR)=87.204 E(VDW )=637.687 E(ELEC)=-23744.015 | | E(HARM)=1.803 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=25.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-21143.401 grad(E)=2.007 E(BOND)=474.678 E(ANGL)=285.775 | | E(DIHE)=1120.527 E(IMPR)=89.817 E(VDW )=630.744 E(ELEC)=-23778.730 | | E(HARM)=3.947 E(CDIH)=4.805 E(NCS )=0.000 E(NOE )=25.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-21143.495 grad(E)=2.121 E(BOND)=475.989 E(ANGL)=286.500 | | E(DIHE)=1120.450 E(IMPR)=89.995 E(VDW )=630.365 E(ELEC)=-23780.812 | | E(HARM)=4.113 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=25.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-21175.298 grad(E)=1.989 E(BOND)=462.765 E(ANGL)=301.249 | | E(DIHE)=1118.739 E(IMPR)=92.771 E(VDW )=626.455 E(ELEC)=-23813.837 | | E(HARM)=7.623 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=25.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-21175.555 grad(E)=2.170 E(BOND)=463.411 E(ANGL)=303.242 | | E(DIHE)=1118.584 E(IMPR)=93.080 E(VDW )=626.137 E(ELEC)=-23817.097 | | E(HARM)=8.049 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=25.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-21208.157 grad(E)=2.409 E(BOND)=442.834 E(ANGL)=321.063 | | E(DIHE)=1117.301 E(IMPR)=96.340 E(VDW )=627.724 E(ELEC)=-23856.006 | | E(HARM)=13.446 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=26.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-21208.166 grad(E)=2.450 E(BOND)=442.886 E(ANGL)=321.464 | | E(DIHE)=1117.280 E(IMPR)=96.401 E(VDW )=627.762 E(ELEC)=-23856.687 | | E(HARM)=13.557 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=26.233 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-21250.514 grad(E)=2.040 E(BOND)=411.783 E(ANGL)=323.803 | | E(DIHE)=1115.858 E(IMPR)=99.600 E(VDW )=631.728 E(ELEC)=-23883.658 | | E(HARM)=21.036 E(CDIH)=2.200 E(NCS )=0.000 E(NOE )=27.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21254.666 grad(E)=2.722 E(BOND)=408.204 E(ANGL)=327.482 | | E(DIHE)=1115.324 E(IMPR)=101.096 E(VDW )=633.814 E(ELEC)=-23895.386 | | E(HARM)=24.927 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=27.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-21307.268 grad(E)=2.533 E(BOND)=399.350 E(ANGL)=341.121 | | E(DIHE)=1113.518 E(IMPR)=105.663 E(VDW )=644.166 E(ELEC)=-23982.542 | | E(HARM)=40.565 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=28.250 | | 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= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-21308.140 grad(E)=2.879 E(BOND)=402.522 E(ANGL)=344.624 | | E(DIHE)=1113.299 E(IMPR)=106.397 E(VDW )=645.902 E(ELEC)=-23995.460 | | E(HARM)=43.269 E(CDIH)=2.930 E(NCS )=0.000 E(NOE )=28.377 | | 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 780165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-21356.797 grad(E)=2.881 E(BOND)=439.195 E(ANGL)=363.958 | | E(DIHE)=1112.629 E(IMPR)=111.788 E(VDW )=659.980 E(ELEC)=-24143.459 | | E(HARM)=67.142 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=28.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-21357.207 grad(E)=2.629 E(BOND)=432.904 E(ANGL)=361.552 | | E(DIHE)=1112.661 E(IMPR)=111.297 E(VDW )=658.668 E(ELEC)=-24130.940 | | E(HARM)=64.891 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=28.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-21402.156 grad(E)=2.472 E(BOND)=471.455 E(ANGL)=359.498 | | E(DIHE)=1110.950 E(IMPR)=114.366 E(VDW )=669.845 E(ELEC)=-24246.029 | | E(HARM)=86.208 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=28.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-21402.590 grad(E)=2.719 E(BOND)=478.874 E(ANGL)=359.951 | | E(DIHE)=1110.777 E(IMPR)=114.731 E(VDW )=671.169 E(ELEC)=-24258.602 | | E(HARM)=88.747 E(CDIH)=3.230 E(NCS )=0.000 E(NOE )=28.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-21456.039 grad(E)=2.687 E(BOND)=523.026 E(ANGL)=357.944 | | E(DIHE)=1108.184 E(IMPR)=116.236 E(VDW )=686.888 E(ELEC)=-24395.147 | | E(HARM)=115.598 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=27.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-21457.801 grad(E)=3.212 E(BOND)=539.895 E(ANGL)=358.952 | | E(DIHE)=1107.650 E(IMPR)=116.656 E(VDW )=690.602 E(ELEC)=-24425.247 | | E(HARM)=122.072 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=27.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-21524.610 grad(E)=2.607 E(BOND)=555.229 E(ANGL)=355.382 | | E(DIHE)=1105.383 E(IMPR)=117.993 E(VDW )=711.132 E(ELEC)=-24561.690 | | E(HARM)=160.109 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=27.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-21527.631 grad(E)=3.151 E(BOND)=568.833 E(ANGL)=357.022 | | E(DIHE)=1104.890 E(IMPR)=118.511 E(VDW )=717.127 E(ELEC)=-24598.137 | | E(HARM)=171.243 E(CDIH)=4.768 E(NCS )=0.000 E(NOE )=28.112 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-21585.092 grad(E)=3.117 E(BOND)=526.276 E(ANGL)=353.138 | | E(DIHE)=1101.962 E(IMPR)=118.992 E(VDW )=742.097 E(ELEC)=-24683.780 | | E(HARM)=223.336 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=28.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-21586.260 grad(E)=2.716 E(BOND)=525.781 E(ANGL)=352.210 | | E(DIHE)=1102.284 E(IMPR)=118.865 E(VDW )=738.668 E(ELEC)=-24673.004 | | E(HARM)=216.388 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=28.477 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-21624.491 grad(E)=2.650 E(BOND)=480.738 E(ANGL)=358.112 | | E(DIHE)=1100.686 E(IMPR)=117.540 E(VDW )=751.892 E(ELEC)=-24714.897 | | E(HARM)=249.965 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=28.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-21625.082 grad(E)=2.340 E(BOND)=482.055 E(ANGL)=356.720 | | E(DIHE)=1100.851 E(IMPR)=117.655 E(VDW )=750.332 E(ELEC)=-24710.248 | | E(HARM)=246.099 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=28.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-21659.765 grad(E)=1.827 E(BOND)=446.182 E(ANGL)=353.867 | | E(DIHE)=1100.130 E(IMPR)=115.821 E(VDW )=754.290 E(ELEC)=-24728.498 | | E(HARM)=267.294 E(CDIH)=1.964 E(NCS )=0.000 E(NOE )=29.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-21661.304 grad(E)=2.219 E(BOND)=442.267 E(ANGL)=354.292 | | E(DIHE)=1099.954 E(IMPR)=115.417 E(VDW )=755.469 E(ELEC)=-24733.259 | | E(HARM)=273.032 E(CDIH)=2.207 E(NCS )=0.000 E(NOE )=29.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 780679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-21692.556 grad(E)=2.318 E(BOND)=422.726 E(ANGL)=340.478 | | E(DIHE)=1098.406 E(IMPR)=113.176 E(VDW )=757.833 E(ELEC)=-24753.984 | | E(HARM)=296.732 E(CDIH)=2.208 E(NCS )=0.000 E(NOE )=29.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-21692.612 grad(E)=2.221 E(BOND)=422.563 E(ANGL)=340.803 | | E(DIHE)=1098.463 E(IMPR)=113.252 E(VDW )=757.699 E(ELEC)=-24753.138 | | E(HARM)=295.732 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=29.841 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-21722.878 grad(E)=2.265 E(BOND)=441.459 E(ANGL)=334.241 | | E(DIHE)=1096.398 E(IMPR)=111.663 E(VDW )=760.400 E(ELEC)=-24819.729 | | E(HARM)=318.976 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=30.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-21722.914 grad(E)=2.188 E(BOND)=440.088 E(ANGL)=334.264 | | E(DIHE)=1096.461 E(IMPR)=111.701 E(VDW )=760.274 E(ELEC)=-24817.485 | | E(HARM)=318.162 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=30.676 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-21754.441 grad(E)=1.851 E(BOND)=471.694 E(ANGL)=324.906 | | E(DIHE)=1095.273 E(IMPR)=111.404 E(VDW )=767.410 E(ELEC)=-24899.166 | | E(HARM)=339.622 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=32.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-21754.592 grad(E)=1.981 E(BOND)=475.556 E(ANGL)=324.638 | | E(DIHE)=1095.199 E(IMPR)=111.418 E(VDW )=768.022 E(ELEC)=-24905.298 | | E(HARM)=341.300 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=32.715 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-21771.320 grad(E)=2.423 E(BOND)=496.777 E(ANGL)=308.911 | | E(DIHE)=1094.278 E(IMPR)=112.684 E(VDW )=775.273 E(ELEC)=-24954.777 | | E(HARM)=359.023 E(CDIH)=2.113 E(NCS )=0.000 E(NOE )=34.397 | | 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= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-21773.742 grad(E)=1.720 E(BOND)=486.144 E(ANGL)=311.825 | | E(DIHE)=1094.498 E(IMPR)=112.296 E(VDW )=773.234 E(ELEC)=-24941.743 | | E(HARM)=354.230 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=33.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-21793.226 grad(E)=1.382 E(BOND)=496.878 E(ANGL)=310.689 | | E(DIHE)=1093.097 E(IMPR)=113.487 E(VDW )=771.372 E(ELEC)=-24976.491 | | E(HARM)=362.516 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=33.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 7423 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 7423 atoms have been selected out of 7423 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2971 atoms have been selected out of 7423 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.25401 3.80616 -12.93861 velocity [A/ps] : 0.00346 -0.00310 0.01908 ang. mom. [amu A/ps] : 12623.15413 171394.02871 1379.34032 kin. ener. [Kcal/mol] : 0.17104 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.25401 3.80616 -12.93861 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)=-19966.925 E(kin)=2188.817 temperature=98.923 | | Etotal =-22155.741 grad(E)=1.486 E(BOND)=496.878 E(ANGL)=310.689 | | E(DIHE)=1093.097 E(IMPR)=113.487 E(VDW )=771.372 E(ELEC)=-24976.491 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=33.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17904.793 E(kin)=1987.705 temperature=89.834 | | Etotal =-19892.498 grad(E)=16.199 E(BOND)=1137.419 E(ANGL)=856.307 | | E(DIHE)=1081.082 E(IMPR)=164.361 E(VDW )=730.838 E(ELEC)=-24622.447 | | E(HARM)=723.031 E(CDIH)=3.636 E(NCS )=0.000 E(NOE )=33.275 | | 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)=-18662.824 E(kin)=1880.470 temperature=84.988 | | Etotal =-20543.294 grad(E)=13.602 E(BOND)=910.898 E(ANGL)=701.868 | | E(DIHE)=1088.475 E(IMPR)=139.396 E(VDW )=817.452 E(ELEC)=-24795.868 | | E(HARM)=550.008 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=39.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=653.529 E(kin)=227.904 temperature=10.300 | | Etotal =522.940 grad(E)=2.301 E(BOND)=117.712 E(ANGL)=113.379 | | E(DIHE)=3.363 E(IMPR)=13.850 E(VDW )=46.272 E(ELEC)=130.410 | | E(HARM)=243.973 E(CDIH)=1.104 E(NCS )=0.000 E(NOE )=3.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-18253.577 E(kin)=2233.169 temperature=100.928 | | Etotal =-20486.746 grad(E)=15.492 E(BOND)=880.369 E(ANGL)=809.285 | | E(DIHE)=1075.019 E(IMPR)=199.882 E(VDW )=872.274 E(ELEC)=-25001.457 | | E(HARM)=629.706 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=42.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18031.371 E(kin)=2278.810 temperature=102.991 | | Etotal =-20310.181 grad(E)=14.822 E(BOND)=959.457 E(ANGL)=779.430 | | E(DIHE)=1077.223 E(IMPR)=187.224 E(VDW )=774.621 E(ELEC)=-24861.288 | | E(HARM)=729.308 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=38.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.496 E(kin)=140.141 temperature=6.334 | | Etotal =186.147 grad(E)=1.339 E(BOND)=98.945 E(ANGL)=72.908 | | E(DIHE)=3.185 E(IMPR)=10.267 E(VDW )=57.262 E(ELEC)=157.609 | | E(HARM)=48.750 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=4.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18347.098 E(kin)=2079.640 temperature=93.989 | | Etotal =-20426.737 grad(E)=14.212 E(BOND)=935.178 E(ANGL)=740.649 | | E(DIHE)=1082.849 E(IMPR)=163.310 E(VDW )=796.036 E(ELEC)=-24828.578 | | E(HARM)=639.658 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=38.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=565.498 E(kin)=274.697 temperature=12.415 | | Etotal =409.444 grad(E)=1.979 E(BOND)=111.412 E(ANGL)=102.904 | | E(DIHE)=6.510 E(IMPR)=26.842 E(VDW )=56.291 E(ELEC)=148.303 | | E(HARM)=197.451 E(CDIH)=1.016 E(NCS )=0.000 E(NOE )=4.024 | | 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 781456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781449 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-18207.657 E(kin)=2290.076 temperature=103.500 | | Etotal =-20497.734 grad(E)=13.927 E(BOND)=942.904 E(ANGL)=699.073 | | E(DIHE)=1087.183 E(IMPR)=200.180 E(VDW )=759.052 E(ELEC)=-24920.380 | | E(HARM)=688.654 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=39.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18237.365 E(kin)=2206.651 temperature=99.729 | | Etotal =-20444.016 grad(E)=14.431 E(BOND)=941.697 E(ANGL)=744.035 | | E(DIHE)=1079.898 E(IMPR)=204.548 E(VDW )=805.366 E(ELEC)=-24920.682 | | E(HARM)=653.763 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=41.766 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.197 E(kin)=113.041 temperature=5.109 | | Etotal =109.657 grad(E)=1.094 E(BOND)=80.015 E(ANGL)=47.394 | | E(DIHE)=3.465 E(IMPR)=3.008 E(VDW )=38.915 E(ELEC)=36.409 | | E(HARM)=28.242 E(CDIH)=0.770 E(NCS )=0.000 E(NOE )=1.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18310.520 E(kin)=2121.977 temperature=95.903 | | Etotal =-20432.497 grad(E)=14.285 E(BOND)=937.351 E(ANGL)=741.778 | | E(DIHE)=1081.865 E(IMPR)=177.056 E(VDW )=799.146 E(ELEC)=-24859.280 | | E(HARM)=644.360 E(CDIH)=5.307 E(NCS )=0.000 E(NOE )=39.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=464.826 E(kin)=241.143 temperature=10.898 | | Etotal =340.349 grad(E)=1.738 E(BOND)=102.072 E(ANGL)=88.378 | | E(DIHE)=5.847 E(IMPR)=29.347 E(VDW )=51.347 E(ELEC)=130.344 | | E(HARM)=162.177 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 781691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18298.071 E(kin)=2137.050 temperature=96.584 | | Etotal =-20435.120 grad(E)=14.659 E(BOND)=1010.260 E(ANGL)=749.360 | | E(DIHE)=1096.608 E(IMPR)=186.628 E(VDW )=828.030 E(ELEC)=-25008.749 | | E(HARM)=662.828 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=35.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18267.951 E(kin)=2225.859 temperature=100.598 | | Etotal =-20493.810 grad(E)=14.392 E(BOND)=929.860 E(ANGL)=736.877 | | E(DIHE)=1095.287 E(IMPR)=194.241 E(VDW )=785.361 E(ELEC)=-24946.385 | | E(HARM)=668.556 E(CDIH)=5.498 E(NCS )=0.000 E(NOE )=36.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.632 E(kin)=83.849 temperature=3.790 | | Etotal =78.807 grad(E)=0.681 E(BOND)=68.613 E(ANGL)=31.617 | | E(DIHE)=3.407 E(IMPR)=4.005 E(VDW )=18.349 E(ELEC)=25.488 | | E(HARM)=13.124 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=1.333 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18299.878 E(kin)=2147.947 temperature=97.076 | | Etotal =-20447.825 grad(E)=14.312 E(BOND)=935.478 E(ANGL)=740.553 | | E(DIHE)=1085.221 E(IMPR)=181.352 E(VDW )=795.700 E(ELEC)=-24881.056 | | E(HARM)=650.409 E(CDIH)=5.355 E(NCS )=0.000 E(NOE )=39.163 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=403.146 E(kin)=217.701 temperature=9.839 | | Etotal =298.556 grad(E)=1.544 E(BOND)=94.876 E(ANGL)=78.182 | | E(DIHE)=7.894 E(IMPR)=26.558 E(VDW )=45.795 E(ELEC)=119.696 | | E(HARM)=140.992 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=3.534 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.25578 3.80604 -12.93937 velocity [A/ps] : -0.01153 0.03031 0.00982 ang. mom. [amu A/ps] : 8507.40064-135592.22997-161035.64101 kin. ener. [Kcal/mol] : 0.50915 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: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2971 atoms have been selected out of 7423 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.25578 3.80604 -12.93937 velocity [A/ps] : 0.00857 -0.00602 -0.00583 ang. mom. [amu A/ps] : 81948.78992 35796.95432-147972.16954 kin. ener. [Kcal/mol] : 0.06372 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.25578 3.80604 -12.93937 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)=-16570.303 E(kin)=4527.645 temperature=204.627 | | Etotal =-21097.948 grad(E)=14.334 E(BOND)=1010.260 E(ANGL)=749.360 | | E(DIHE)=1096.608 E(IMPR)=186.628 E(VDW )=828.030 E(ELEC)=-25008.749 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=35.479 | | 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 782025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13753.557 E(kin)=4143.145 temperature=187.249 | | Etotal =-17896.702 grad(E)=23.922 E(BOND)=1944.720 E(ANGL)=1380.205 | | E(DIHE)=1085.976 E(IMPR)=217.427 E(VDW )=700.513 E(ELEC)=-24603.085 | | E(HARM)=1314.371 E(CDIH)=10.008 E(NCS )=0.000 E(NOE )=53.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14843.454 E(kin)=3964.114 temperature=179.158 | | Etotal =-18807.568 grad(E)=21.604 E(BOND)=1587.586 E(ANGL)=1197.534 | | E(DIHE)=1092.895 E(IMPR)=200.683 E(VDW )=838.154 E(ELEC)=-24795.618 | | E(HARM)=1014.659 E(CDIH)=9.098 E(NCS )=0.000 E(NOE )=47.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=914.770 E(kin)=282.305 temperature=12.759 | | Etotal =759.259 grad(E)=1.872 E(BOND)=158.125 E(ANGL)=138.233 | | E(DIHE)=4.592 E(IMPR)=9.830 E(VDW )=79.808 E(ELEC)=162.610 | | E(HARM)=434.139 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=5.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 781994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13837.004 E(kin)=4475.311 temperature=202.261 | | Etotal =-18312.315 grad(E)=23.697 E(BOND)=1630.111 E(ANGL)=1403.168 | | E(DIHE)=1081.857 E(IMPR)=209.378 E(VDW )=967.903 E(ELEC)=-24804.437 | | E(HARM)=1138.121 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=51.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13754.441 E(kin)=4449.071 temperature=201.075 | | Etotal =-18203.512 grad(E)=23.076 E(BOND)=1724.000 E(ANGL)=1327.059 | | E(DIHE)=1083.066 E(IMPR)=219.317 E(VDW )=838.039 E(ELEC)=-24681.165 | | E(HARM)=1223.215 E(CDIH)=9.467 E(NCS )=0.000 E(NOE )=53.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.308 E(kin)=142.339 temperature=6.433 | | Etotal =145.563 grad(E)=0.960 E(BOND)=102.074 E(ANGL)=82.610 | | E(DIHE)=1.914 E(IMPR)=6.489 E(VDW )=82.005 E(ELEC)=102.796 | | E(HARM)=32.333 E(CDIH)=2.198 E(NCS )=0.000 E(NOE )=1.715 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14298.948 E(kin)=4206.592 temperature=190.117 | | Etotal =-18505.540 grad(E)=22.340 E(BOND)=1655.793 E(ANGL)=1262.297 | | E(DIHE)=1087.980 E(IMPR)=210.000 E(VDW )=838.096 E(ELEC)=-24738.391 | | E(HARM)=1118.937 E(CDIH)=9.283 E(NCS )=0.000 E(NOE )=50.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=845.922 E(kin)=329.809 temperature=14.906 | | Etotal =624.542 grad(E)=1.660 E(BOND)=149.544 E(ANGL)=130.998 | | E(DIHE)=6.044 E(IMPR)=12.497 E(VDW )=80.914 E(ELEC)=147.578 | | E(HARM)=325.015 E(CDIH)=1.885 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 | ------------------------------------------------------------------------------- NBONDS: found 782030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13770.275 E(kin)=4449.624 temperature=201.100 | | Etotal =-18219.899 grad(E)=22.790 E(BOND)=1679.630 E(ANGL)=1262.003 | | E(DIHE)=1090.270 E(IMPR)=178.574 E(VDW )=777.719 E(ELEC)=-24488.005 | | E(HARM)=1220.180 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=51.270 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13854.677 E(kin)=4412.412 temperature=199.419 | | Etotal =-18267.089 grad(E)=22.900 E(BOND)=1698.235 E(ANGL)=1300.532 | | E(DIHE)=1087.881 E(IMPR)=194.170 E(VDW )=852.000 E(ELEC)=-24604.040 | | E(HARM)=1144.315 E(CDIH)=9.942 E(NCS )=0.000 E(NOE )=49.877 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.172 E(kin)=115.686 temperature=5.228 | | Etotal =121.835 grad(E)=0.791 E(BOND)=73.705 E(ANGL)=61.624 | | E(DIHE)=5.718 E(IMPR)=6.941 E(VDW )=79.710 E(ELEC)=94.843 | | E(HARM)=43.319 E(CDIH)=2.238 E(NCS )=0.000 E(NOE )=2.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14150.857 E(kin)=4275.199 temperature=193.217 | | Etotal =-18426.056 grad(E)=22.527 E(BOND)=1669.941 E(ANGL)=1275.042 | | E(DIHE)=1087.947 E(IMPR)=204.724 E(VDW )=842.731 E(ELEC)=-24693.608 | | E(HARM)=1127.396 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=50.269 | | 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 150 steps ----------------------- | E(kin)+E(total)=722.066 E(kin)=293.923 temperature=13.284 | | Etotal =526.895 grad(E)=1.454 E(BOND)=130.844 E(ANGL)=114.154 | | E(DIHE)=5.938 E(IMPR)=13.261 E(VDW )=80.781 E(ELEC)=146.728 | | E(HARM)=266.818 E(CDIH)=2.033 E(NCS )=0.000 E(NOE )=4.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13906.155 E(kin)=4509.762 temperature=203.818 | | Etotal =-18415.917 grad(E)=22.182 E(BOND)=1710.145 E(ANGL)=1213.628 | | E(DIHE)=1106.376 E(IMPR)=180.856 E(VDW )=898.169 E(ELEC)=-24681.686 | | E(HARM)=1101.329 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=48.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13823.773 E(kin)=4449.534 temperature=201.096 | | Etotal =-18273.307 grad(E)=22.954 E(BOND)=1706.258 E(ANGL)=1294.668 | | E(DIHE)=1101.634 E(IMPR)=179.779 E(VDW )=836.647 E(ELEC)=-24606.841 | | E(HARM)=1151.503 E(CDIH)=9.464 E(NCS )=0.000 E(NOE )=53.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.660 E(kin)=85.693 temperature=3.873 | | Etotal =90.650 grad(E)=0.519 E(BOND)=67.528 E(ANGL)=50.432 | | E(DIHE)=4.644 E(IMPR)=1.525 E(VDW )=52.129 E(ELEC)=59.717 | | E(HARM)=41.038 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=1.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14069.086 E(kin)=4318.783 temperature=195.187 | | Etotal =-18387.869 grad(E)=22.634 E(BOND)=1679.020 E(ANGL)=1279.949 | | E(DIHE)=1091.369 E(IMPR)=198.487 E(VDW )=841.210 E(ELEC)=-24671.916 | | E(HARM)=1133.423 E(CDIH)=9.493 E(NCS )=0.000 E(NOE )=51.096 | | 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 200 steps ----------------------- | E(kin)+E(total)=641.361 E(kin)=268.938 temperature=12.155 | | Etotal =463.295 grad(E)=1.299 E(BOND)=119.279 E(ANGL)=102.379 | | E(DIHE)=8.183 E(IMPR)=15.784 E(VDW )=74.703 E(ELEC)=135.831 | | E(HARM)=232.215 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=4.014 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.25664 3.80724 -12.93855 velocity [A/ps] : 0.01117 -0.01179 0.02958 ang. mom. [amu A/ps] : 370965.38600 107766.17592 211836.00957 kin. ener. [Kcal/mol] : 0.50505 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: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2971 atoms have been selected out of 7423 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.25664 3.80724 -12.93855 velocity [A/ps] : 0.02199 0.00233 -0.01403 ang. mom. [amu A/ps] :-432542.17562 -44478.93803 -66118.51739 kin. ener. [Kcal/mol] : 0.30427 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.25664 3.80724 -12.93855 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)=-12892.104 E(kin)=6625.142 temperature=299.423 | | Etotal =-19517.246 grad(E)=21.770 E(BOND)=1710.145 E(ANGL)=1213.628 | | E(DIHE)=1106.376 E(IMPR)=180.856 E(VDW )=898.169 E(ELEC)=-24681.686 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=48.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9224.084 E(kin)=6373.991 temperature=288.072 | | Etotal =-15598.075 grad(E)=29.717 E(BOND)=2614.788 E(ANGL)=1952.274 | | E(DIHE)=1100.784 E(IMPR)=219.150 E(VDW )=730.349 E(ELEC)=-24098.776 | | E(HARM)=1806.148 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=64.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10683.222 E(kin)=6036.812 temperature=272.833 | | Etotal =-16720.034 grad(E)=27.574 E(BOND)=2284.663 E(ANGL)=1727.499 | | E(DIHE)=1100.113 E(IMPR)=201.073 E(VDW )=831.917 E(ELEC)=-24372.498 | | E(HARM)=1428.956 E(CDIH)=13.097 E(NCS )=0.000 E(NOE )=65.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1209.897 E(kin)=327.358 temperature=14.795 | | Etotal =1021.351 grad(E)=1.683 E(BOND)=195.565 E(ANGL)=155.618 | | E(DIHE)=3.553 E(IMPR)=15.609 E(VDW )=98.028 E(ELEC)=209.210 | | E(HARM)=607.629 E(CDIH)=2.832 E(NCS )=0.000 E(NOE )=6.188 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9203.681 E(kin)=6657.377 temperature=300.880 | | Etotal =-15861.058 grad(E)=30.025 E(BOND)=2475.012 E(ANGL)=2001.935 | | E(DIHE)=1103.148 E(IMPR)=226.400 E(VDW )=1003.671 E(ELEC)=-24383.229 | | E(HARM)=1634.532 E(CDIH)=15.145 E(NCS )=0.000 E(NOE )=62.329 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9196.228 E(kin)=6643.070 temperature=300.233 | | Etotal =-15839.298 grad(E)=29.294 E(BOND)=2495.756 E(ANGL)=1884.713 | | E(DIHE)=1108.042 E(IMPR)=227.094 E(VDW )=863.145 E(ELEC)=-24173.240 | | E(HARM)=1679.877 E(CDIH)=12.754 E(NCS )=0.000 E(NOE )=62.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.485 E(kin)=126.708 temperature=5.727 | | Etotal =124.645 grad(E)=0.755 E(BOND)=82.213 E(ANGL)=88.203 | | E(DIHE)=3.132 E(IMPR)=7.208 E(VDW )=113.894 E(ELEC)=127.598 | | E(HARM)=32.530 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=4.269 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9939.725 E(kin)=6339.941 temperature=286.533 | | Etotal =-16279.666 grad(E)=28.434 E(BOND)=2390.209 E(ANGL)=1806.106 | | E(DIHE)=1104.077 E(IMPR)=214.084 E(VDW )=847.531 E(ELEC)=-24272.869 | | E(HARM)=1554.417 E(CDIH)=12.926 E(NCS )=0.000 E(NOE )=63.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1133.554 E(kin)=391.786 temperature=17.707 | | Etotal =850.454 grad(E)=1.562 E(BOND)=183.418 E(ANGL)=148.921 | | E(DIHE)=5.190 E(IMPR)=17.806 E(VDW )=107.399 E(ELEC)=199.877 | | E(HARM)=448.192 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=5.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-9268.042 E(kin)=6620.370 temperature=299.207 | | Etotal =-15888.412 grad(E)=29.123 E(BOND)=2536.213 E(ANGL)=1864.274 | | E(DIHE)=1120.134 E(IMPR)=215.656 E(VDW )=829.378 E(ELEC)=-24166.071 | | E(HARM)=1638.567 E(CDIH)=11.449 E(NCS )=0.000 E(NOE )=61.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9280.653 E(kin)=6646.095 temperature=300.370 | | Etotal =-15926.748 grad(E)=29.143 E(BOND)=2470.205 E(ANGL)=1883.406 | | E(DIHE)=1115.329 E(IMPR)=219.574 E(VDW )=891.625 E(ELEC)=-24198.216 | | E(HARM)=1611.377 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=67.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.878 E(kin)=111.675 temperature=5.047 | | Etotal =108.316 grad(E)=0.678 E(BOND)=66.149 E(ANGL)=69.163 | | E(DIHE)=6.012 E(IMPR)=9.571 E(VDW )=39.054 E(ELEC)=54.504 | | E(HARM)=21.466 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=4.593 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9720.034 E(kin)=6441.992 temperature=291.145 | | Etotal =-16162.027 grad(E)=28.670 E(BOND)=2416.874 E(ANGL)=1831.873 | | E(DIHE)=1107.828 E(IMPR)=215.914 E(VDW )=862.229 E(ELEC)=-24247.985 | | E(HARM)=1573.403 E(CDIH)=12.610 E(NCS )=0.000 E(NOE )=65.227 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=976.387 E(kin)=356.815 temperature=16.126 | | Etotal =716.777 grad(E)=1.376 E(BOND)=159.087 E(ANGL)=133.069 | | E(DIHE)=7.625 E(IMPR)=15.767 E(VDW )=92.899 E(ELEC)=169.890 | | E(HARM)=367.140 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=5.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9393.462 E(kin)=6865.084 temperature=310.267 | | Etotal =-16258.546 grad(E)=27.824 E(BOND)=2397.008 E(ANGL)=1812.475 | | E(DIHE)=1105.648 E(IMPR)=212.241 E(VDW )=887.097 E(ELEC)=-24288.095 | | E(HARM)=1535.957 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=66.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9317.444 E(kin)=6664.097 temperature=301.183 | | Etotal =-15981.541 grad(E)=29.020 E(BOND)=2462.504 E(ANGL)=1882.564 | | E(DIHE)=1116.353 E(IMPR)=209.433 E(VDW )=853.839 E(ELEC)=-24199.299 | | E(HARM)=1616.032 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=64.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.957 E(kin)=93.857 temperature=4.242 | | Etotal =102.846 grad(E)=0.609 E(BOND)=58.856 E(ANGL)=55.606 | | E(DIHE)=5.067 E(IMPR)=3.837 E(VDW )=44.379 E(ELEC)=45.613 | | E(HARM)=27.821 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9619.387 E(kin)=6497.519 temperature=293.655 | | Etotal =-16116.905 grad(E)=28.758 E(BOND)=2428.282 E(ANGL)=1844.546 | | E(DIHE)=1109.959 E(IMPR)=214.294 E(VDW )=860.132 E(ELEC)=-24235.813 | | E(HARM)=1584.060 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=65.014 | | 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 200 steps ----------------------- | E(kin)+E(total)=863.536 E(kin)=327.016 temperature=14.779 | | Etotal =627.757 grad(E)=1.239 E(BOND)=142.260 E(ANGL)=120.562 | | E(DIHE)=7.978 E(IMPR)=14.072 E(VDW )=83.536 E(ELEC)=150.371 | | E(HARM)=318.792 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=5.525 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.25271 3.80520 -12.93606 velocity [A/ps] : -0.00403 -0.03403 -0.01526 ang. mom. [amu A/ps] :-104543.39008-350639.90693 795.43697 kin. ener. [Kcal/mol] : 0.62412 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: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2971 atoms have been selected out of 7423 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.25271 3.80520 -12.93606 velocity [A/ps] : -0.01244 -0.02530 0.02081 ang. mom. [amu A/ps] : 64554.77084-214691.21931-144044.00700 kin. ener. [Kcal/mol] : 0.54465 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.25271 3.80520 -12.93606 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)=-9015.174 E(kin)=8779.329 temperature=396.781 | | Etotal =-17794.503 grad(E)=27.347 E(BOND)=2397.008 E(ANGL)=1812.475 | | E(DIHE)=1105.648 E(IMPR)=212.241 E(VDW )=887.097 E(ELEC)=-24288.095 | | E(HARM)=0.000 E(CDIH)=13.066 E(NCS )=0.000 E(NOE )=66.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 782393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4649.447 E(kin)=8651.473 temperature=391.003 | | Etotal =-13300.919 grad(E)=34.594 E(BOND)=3397.481 E(ANGL)=2446.662 | | E(DIHE)=1105.457 E(IMPR)=252.844 E(VDW )=684.816 E(ELEC)=-23587.030 | | E(HARM)=2301.448 E(CDIH)=22.146 E(NCS )=0.000 E(NOE )=75.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6448.445 E(kin)=8137.147 temperature=367.758 | | Etotal =-14585.592 grad(E)=32.724 E(BOND)=3041.131 E(ANGL)=2277.577 | | E(DIHE)=1109.483 E(IMPR)=224.375 E(VDW )=847.540 E(ELEC)=-23960.761 | | E(HARM)=1779.556 E(CDIH)=18.391 E(NCS )=0.000 E(NOE )=77.117 | | 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)=1444.554 E(kin)=364.057 temperature=16.454 | | Etotal =1249.831 grad(E)=1.697 E(BOND)=226.357 E(ANGL)=188.041 | | E(DIHE)=2.202 E(IMPR)=13.622 E(VDW )=136.427 E(ELEC)=258.999 | | E(HARM)=762.259 E(CDIH)=5.273 E(NCS )=0.000 E(NOE )=7.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4783.989 E(kin)=8877.707 temperature=401.227 | | Etotal =-13661.697 grad(E)=35.118 E(BOND)=3202.412 E(ANGL)=2644.404 | | E(DIHE)=1090.133 E(IMPR)=244.254 E(VDW )=922.847 E(ELEC)=-23906.204 | | E(HARM)=2050.557 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=72.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4684.052 E(kin)=8881.642 temperature=401.405 | | Etotal =-13565.694 grad(E)=34.464 E(BOND)=3288.787 E(ANGL)=2484.720 | | E(DIHE)=1102.381 E(IMPR)=250.021 E(VDW )=793.847 E(ELEC)=-23702.783 | | E(HARM)=2123.265 E(CDIH)=20.738 E(NCS )=0.000 E(NOE )=73.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.986 E(kin)=113.768 temperature=5.142 | | Etotal =131.209 grad(E)=0.641 E(BOND)=75.218 E(ANGL)=84.576 | | E(DIHE)=5.687 E(IMPR)=3.585 E(VDW )=58.753 E(ELEC)=114.690 | | E(HARM)=50.905 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=2.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5566.248 E(kin)=8509.395 temperature=384.581 | | Etotal =-14075.643 grad(E)=33.594 E(BOND)=3164.959 E(ANGL)=2381.148 | | E(DIHE)=1105.932 E(IMPR)=237.198 E(VDW )=820.693 E(ELEC)=-23831.772 | | E(HARM)=1951.410 E(CDIH)=19.565 E(NCS )=0.000 E(NOE )=75.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1350.282 E(kin)=459.683 temperature=20.775 | | Etotal =1024.546 grad(E)=1.550 E(BOND)=209.239 E(ANGL)=178.839 | | E(DIHE)=5.586 E(IMPR)=16.237 E(VDW )=108.411 E(ELEC)=238.234 | | E(HARM)=566.877 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=6.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4723.870 E(kin)=8806.105 temperature=397.991 | | Etotal =-13529.975 grad(E)=34.522 E(BOND)=3263.403 E(ANGL)=2461.267 | | E(DIHE)=1111.639 E(IMPR)=225.640 E(VDW )=779.457 E(ELEC)=-23533.312 | | E(HARM)=2080.726 E(CDIH)=13.359 E(NCS )=0.000 E(NOE )=67.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4827.414 E(kin)=8836.124 temperature=399.348 | | Etotal =-13663.538 grad(E)=34.303 E(BOND)=3264.556 E(ANGL)=2465.503 | | E(DIHE)=1101.339 E(IMPR)=235.190 E(VDW )=879.547 E(ELEC)=-23765.595 | | E(HARM)=2061.983 E(CDIH)=16.784 E(NCS )=0.000 E(NOE )=77.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.379 E(kin)=105.178 temperature=4.754 | | Etotal =123.409 grad(E)=0.564 E(BOND)=57.492 E(ANGL)=71.504 | | E(DIHE)=5.470 E(IMPR)=5.346 E(VDW )=63.233 E(ELEC)=122.674 | | E(HARM)=16.406 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=3.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5319.970 E(kin)=8618.304 temperature=389.504 | | Etotal =-13938.275 grad(E)=33.831 E(BOND)=3198.158 E(ANGL)=2409.267 | | E(DIHE)=1104.401 E(IMPR)=236.529 E(VDW )=840.311 E(ELEC)=-23809.713 | | E(HARM)=1988.268 E(CDIH)=18.638 E(NCS )=0.000 E(NOE )=75.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1156.602 E(kin)=410.222 temperature=18.540 | | Etotal =861.750 grad(E)=1.349 E(BOND)=180.259 E(ANGL)=156.869 | | E(DIHE)=5.955 E(IMPR)=13.645 E(VDW )=99.688 E(ELEC)=209.348 | | E(HARM)=465.875 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=5.574 | | 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 782691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 782648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4868.288 E(kin)=9101.973 temperature=411.363 | | Etotal =-13970.261 grad(E)=33.142 E(BOND)=3154.811 E(ANGL)=2317.408 | | E(DIHE)=1138.442 E(IMPR)=221.861 E(VDW )=841.851 E(ELEC)=-23743.116 | | E(HARM)=2007.131 E(CDIH)=22.703 E(NCS )=0.000 E(NOE )=68.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4750.082 E(kin)=8879.679 temperature=401.316 | | Etotal =-13629.761 grad(E)=34.352 E(BOND)=3274.782 E(ANGL)=2452.612 | | E(DIHE)=1122.544 E(IMPR)=224.892 E(VDW )=807.303 E(ELEC)=-23691.918 | | E(HARM)=2086.875 E(CDIH)=21.057 E(NCS )=0.000 E(NOE )=72.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.439 E(kin)=90.061 temperature=4.070 | | Etotal =115.031 grad(E)=0.471 E(BOND)=61.016 E(ANGL)=65.583 | | E(DIHE)=5.547 E(IMPR)=9.429 E(VDW )=27.888 E(ELEC)=57.654 | | E(HARM)=34.483 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=4.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5177.498 E(kin)=8683.648 temperature=392.457 | | Etotal =-13861.146 grad(E)=33.961 E(BOND)=3217.314 E(ANGL)=2420.103 | | E(DIHE)=1108.937 E(IMPR)=233.619 E(VDW )=832.059 E(ELEC)=-23780.264 | | E(HARM)=2012.920 E(CDIH)=19.243 E(NCS )=0.000 E(NOE )=74.924 | | 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 200 steps ----------------------- | E(kin)+E(total)=1031.942 E(kin)=375.565 temperature=16.974 | | Etotal =760.338 grad(E)=1.213 E(BOND)=162.486 E(ANGL)=141.009 | | E(DIHE)=9.799 E(IMPR)=13.684 E(VDW )=88.612 E(ELEC)=190.532 | | E(HARM)=406.079 E(CDIH)=4.802 E(NCS )=0.000 E(NOE )=5.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.25491 3.80837 -12.93891 velocity [A/ps] : 0.00053 -0.02669 -0.01286 ang. mom. [amu A/ps] : 220499.99327 102256.17601-175237.54522 kin. ener. [Kcal/mol] : 0.38936 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: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2971 atoms have been selected out of 7423 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.25491 3.80837 -12.93891 velocity [A/ps] : -0.02055 -0.01618 0.05705 ang. mom. [amu A/ps] : 521780.29038 118756.82034-132275.32604 kin. ener. [Kcal/mol] : 1.74702 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.25491 3.80837 -12.93891 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)=-4852.323 E(kin)=11125.068 temperature=502.797 | | Etotal =-15977.391 grad(E)=32.605 E(BOND)=3154.811 E(ANGL)=2317.408 | | E(DIHE)=1138.442 E(IMPR)=221.861 E(VDW )=841.851 E(ELEC)=-23743.116 | | E(HARM)=0.000 E(CDIH)=22.703 E(NCS )=0.000 E(NOE )=68.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 782896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=25.354 E(kin)=10909.963 temperature=493.075 | | Etotal =-10884.608 grad(E)=38.341 E(BOND)=4066.734 E(ANGL)=3019.130 | | E(DIHE)=1131.262 E(IMPR)=281.352 E(VDW )=678.764 E(ELEC)=-22999.490 | | E(HARM)=2834.292 E(CDIH)=21.194 E(NCS )=0.000 E(NOE )=82.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2134.155 E(kin)=10260.203 temperature=463.709 | | Etotal =-12394.357 grad(E)=36.751 E(BOND)=3745.150 E(ANGL)=2834.421 | | E(DIHE)=1130.901 E(IMPR)=240.953 E(VDW )=813.866 E(ELEC)=-23445.668 | | E(HARM)=2176.974 E(CDIH)=22.890 E(NCS )=0.000 E(NOE )=86.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1632.985 E(kin)=371.052 temperature=16.770 | | Etotal =1481.874 grad(E)=1.539 E(BOND)=251.081 E(ANGL)=199.753 | | E(DIHE)=5.222 E(IMPR)=19.193 E(VDW )=113.699 E(ELEC)=241.623 | | E(HARM)=952.496 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=5.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-140.972 E(kin)=11006.104 temperature=497.420 | | Etotal =-11147.076 grad(E)=39.240 E(BOND)=4096.967 E(ANGL)=3161.469 | | E(DIHE)=1110.012 E(IMPR)=272.245 E(VDW )=904.395 E(ELEC)=-23409.166 | | E(HARM)=2586.421 E(CDIH)=20.710 E(NCS )=0.000 E(NOE )=109.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22.195 E(kin)=11096.224 temperature=501.493 | | Etotal =-11118.419 grad(E)=38.621 E(BOND)=4071.247 E(ANGL)=3085.977 | | E(DIHE)=1122.676 E(IMPR)=270.653 E(VDW )=745.444 E(ELEC)=-23108.645 | | E(HARM)=2573.901 E(CDIH)=24.086 E(NCS )=0.000 E(NOE )=96.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.933 E(kin)=114.378 temperature=5.169 | | Etotal =150.703 grad(E)=0.527 E(BOND)=58.674 E(ANGL)=65.327 | | E(DIHE)=5.393 E(IMPR)=8.223 E(VDW )=71.546 E(ELEC)=132.785 | | E(HARM)=80.063 E(CDIH)=5.865 E(NCS )=0.000 E(NOE )=11.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1078.175 E(kin)=10678.213 temperature=482.601 | | Etotal =-11756.388 grad(E)=37.686 E(BOND)=3908.198 E(ANGL)=2960.199 | | E(DIHE)=1126.789 E(IMPR)=255.803 E(VDW )=779.655 E(ELEC)=-23277.156 | | E(HARM)=2375.437 E(CDIH)=23.488 E(NCS )=0.000 E(NOE )=91.200 | | 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 100 steps ----------------------- | E(kin)+E(total)=1566.272 E(kin)=500.114 temperature=22.603 | | Etotal =1231.396 grad(E)=1.482 E(BOND)=244.595 E(ANGL)=194.691 | | E(DIHE)=6.715 E(IMPR)=20.941 E(VDW )=100.963 E(ELEC)=257.688 | | E(HARM)=704.427 E(CDIH)=5.253 E(NCS )=0.000 E(NOE )=10.264 | | 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 784124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783778 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-302.049 E(kin)=10980.510 temperature=496.263 | | Etotal =-11282.559 grad(E)=38.603 E(BOND)=4007.500 E(ANGL)=3054.211 | | E(DIHE)=1124.919 E(IMPR)=267.616 E(VDW )=756.089 E(ELEC)=-23041.481 | | E(HARM)=2445.426 E(CDIH)=19.058 E(NCS )=0.000 E(NOE )=84.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-276.556 E(kin)=11088.015 temperature=501.122 | | Etotal =-11364.571 grad(E)=38.369 E(BOND)=4012.079 E(ANGL)=3035.980 | | E(DIHE)=1126.044 E(IMPR)=261.498 E(VDW )=862.256 E(ELEC)=-23278.164 | | E(HARM)=2497.972 E(CDIH)=21.835 E(NCS )=0.000 E(NOE )=95.928 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.355 E(kin)=79.249 temperature=3.582 | | Etotal =65.426 grad(E)=0.359 E(BOND)=45.527 E(ANGL)=58.400 | | E(DIHE)=9.852 E(IMPR)=9.789 E(VDW )=56.467 E(ELEC)=118.786 | | E(HARM)=38.660 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=6.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-810.969 E(kin)=10814.814 temperature=488.775 | | Etotal =-11625.783 grad(E)=37.914 E(BOND)=3942.825 E(ANGL)=2985.459 | | E(DIHE)=1126.540 E(IMPR)=257.701 E(VDW )=807.189 E(ELEC)=-23277.492 | | E(HARM)=2416.282 E(CDIH)=22.937 E(NCS )=0.000 E(NOE )=92.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1333.702 E(kin)=454.044 temperature=20.520 | | Etotal =1022.953 grad(E)=1.269 E(BOND)=207.301 E(ANGL)=166.381 | | E(DIHE)=7.908 E(IMPR)=18.207 E(VDW )=96.823 E(ELEC)=221.297 | | E(HARM)=578.486 E(CDIH)=5.724 E(NCS )=0.000 E(NOE )=9.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-234.463 E(kin)=11330.024 temperature=512.060 | | Etotal =-11564.486 grad(E)=37.712 E(BOND)=3915.303 E(ANGL)=2995.202 | | E(DIHE)=1148.315 E(IMPR)=253.879 E(VDW )=814.157 E(ELEC)=-23253.107 | | E(HARM)=2446.926 E(CDIH)=21.284 E(NCS )=0.000 E(NOE )=93.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-263.081 E(kin)=11059.076 temperature=499.814 | | Etotal =-11322.157 grad(E)=38.341 E(BOND)=4044.814 E(ANGL)=3033.584 | | E(DIHE)=1143.765 E(IMPR)=251.099 E(VDW )=760.003 E(ELEC)=-23220.072 | | E(HARM)=2548.605 E(CDIH)=23.349 E(NCS )=0.000 E(NOE )=92.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.154 E(kin)=88.219 temperature=3.987 | | Etotal =100.069 grad(E)=0.361 E(BOND)=46.606 E(ANGL)=59.985 | | E(DIHE)=7.682 E(IMPR)=7.117 E(VDW )=17.852 E(ELEC)=73.481 | | E(HARM)=81.050 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=9.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-673.997 E(kin)=10875.880 temperature=491.535 | | Etotal =-11549.876 grad(E)=38.020 E(BOND)=3968.322 E(ANGL)=2997.490 | | E(DIHE)=1130.847 E(IMPR)=256.051 E(VDW )=795.392 E(ELEC)=-23263.137 | | E(HARM)=2449.363 E(CDIH)=23.040 E(NCS )=0.000 E(NOE )=92.756 | | 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 200 steps ----------------------- | E(kin)+E(total)=1179.467 E(kin)=409.572 temperature=18.511 | | Etotal =897.002 grad(E)=1.129 E(BOND)=186.342 E(ANGL)=148.647 | | E(DIHE)=10.830 E(IMPR)=16.415 E(VDW )=86.765 E(ELEC)=196.716 | | E(HARM)=505.876 E(CDIH)=5.735 E(NCS )=0.000 E(NOE )=9.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.01373 0.00434 0.00797 ang. mom. [amu A/ps] : 31833.02889 -3335.80173-248170.00070 kin. ener. [Kcal/mol] : 0.12007 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: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7423 SELRPN: 0 atoms have been selected out of 7423 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.03839 0.03637 0.02588 ang. mom. [amu A/ps] : 195279.67274-306190.47796 479149.40561 kin. ener. [Kcal/mol] : 1.53761 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 20947 exclusions, 7575 interactions(1-4) and 13372 GB exclusions NBONDS: found 783058 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)=-642.839 E(kin)=11071.944 temperature=500.396 | | Etotal =-11714.783 grad(E)=37.198 E(BOND)=3915.303 E(ANGL)=2995.202 | | E(DIHE)=3444.945 E(IMPR)=253.879 E(VDW )=814.157 E(ELEC)=-23253.107 | | E(HARM)=0.000 E(CDIH)=21.284 E(NCS )=0.000 E(NOE )=93.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 783273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 783558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 784710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-546.880 E(kin)=11099.663 temperature=501.648 | | Etotal =-11646.543 grad(E)=37.171 E(BOND)=3812.902 E(ANGL)=3247.527 | | E(DIHE)=2944.562 E(IMPR)=270.876 E(VDW )=683.274 E(ELEC)=-22774.707 | | E(HARM)=0.000 E(CDIH)=40.434 E(NCS )=0.000 E(NOE )=128.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-503.700 E(kin)=11050.597 temperature=499.431 | | Etotal =-11554.297 grad(E)=37.369 E(BOND)=3877.069 E(ANGL)=3169.617 | | E(DIHE)=3122.590 E(IMPR)=274.243 E(VDW )=858.878 E(ELEC)=-22987.992 | | E(HARM)=0.000 E(CDIH)=26.269 E(NCS )=0.000 E(NOE )=105.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.332 E(kin)=125.008 temperature=5.650 | | Etotal =171.713 grad(E)=0.352 E(BOND)=73.682 E(ANGL)=91.007 | | E(DIHE)=135.727 E(IMPR)=6.144 E(VDW )=95.265 E(ELEC)=165.764 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=12.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 785283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 786473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 787444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 788775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 789717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-911.094 E(kin)=11008.680 temperature=497.536 | | Etotal =-11919.774 grad(E)=37.203 E(BOND)=3800.342 E(ANGL)=3317.886 | | E(DIHE)=2818.762 E(IMPR)=308.719 E(VDW )=414.410 E(ELEC)=-22773.070 | | E(HARM)=0.000 E(CDIH)=35.036 E(NCS )=0.000 E(NOE )=158.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-748.478 E(kin)=11108.524 temperature=502.049 | | Etotal =-11857.001 grad(E)=37.106 E(BOND)=3802.437 E(ANGL)=3252.124 | | E(DIHE)=2840.758 E(IMPR)=301.249 E(VDW )=495.127 E(ELEC)=-22711.099 | | E(HARM)=0.000 E(CDIH)=29.149 E(NCS )=0.000 E(NOE )=133.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.320 E(kin)=81.070 temperature=3.664 | | Etotal =144.540 grad(E)=0.416 E(BOND)=65.111 E(ANGL)=57.601 | | E(DIHE)=39.316 E(IMPR)=11.450 E(VDW )=81.911 E(ELEC)=77.745 | | E(HARM)=0.000 E(CDIH)=7.295 E(NCS )=0.000 E(NOE )=8.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-626.089 E(kin)=11079.560 temperature=500.740 | | Etotal =-11705.649 grad(E)=37.237 E(BOND)=3839.753 E(ANGL)=3210.870 | | E(DIHE)=2981.674 E(IMPR)=287.746 E(VDW )=677.003 E(ELEC)=-22849.546 | | E(HARM)=0.000 E(CDIH)=27.709 E(NCS )=0.000 E(NOE )=119.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.248 E(kin)=109.264 temperature=4.938 | | Etotal =219.308 grad(E)=0.407 E(BOND)=78.910 E(ANGL)=86.613 | | E(DIHE)=172.746 E(IMPR)=16.333 E(VDW )=202.413 E(ELEC)=189.548 | | E(HARM)=0.000 E(CDIH)=7.237 E(NCS )=0.000 E(NOE )=17.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 791101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 792707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 794296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 795754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 797714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1160.661 E(kin)=11073.517 temperature=500.467 | | Etotal =-12234.178 grad(E)=37.003 E(BOND)=3752.854 E(ANGL)=3382.450 | | E(DIHE)=2714.315 E(IMPR)=318.010 E(VDW )=364.252 E(ELEC)=-22930.383 | | E(HARM)=0.000 E(CDIH)=24.293 E(NCS )=0.000 E(NOE )=140.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1036.419 E(kin)=11096.658 temperature=501.513 | | Etotal =-12133.077 grad(E)=36.849 E(BOND)=3765.833 E(ANGL)=3303.781 | | E(DIHE)=2762.161 E(IMPR)=316.307 E(VDW )=406.027 E(ELEC)=-22863.695 | | E(HARM)=0.000 E(CDIH)=32.663 E(NCS )=0.000 E(NOE )=143.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.984 E(kin)=80.664 temperature=3.646 | | Etotal =129.463 grad(E)=0.463 E(BOND)=62.415 E(ANGL)=52.011 | | E(DIHE)=38.551 E(IMPR)=8.631 E(VDW )=38.302 E(ELEC)=40.082 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=10.590 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-762.866 E(kin)=11085.260 temperature=500.997 | | Etotal =-11848.125 grad(E)=37.108 E(BOND)=3815.113 E(ANGL)=3241.841 | | E(DIHE)=2908.503 E(IMPR)=297.266 E(VDW )=586.678 E(ELEC)=-22854.262 | | E(HARM)=0.000 E(CDIH)=29.360 E(NCS )=0.000 E(NOE )=127.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=251.266 E(kin)=100.960 temperature=4.563 | | Etotal =279.732 grad(E)=0.464 E(BOND)=81.633 E(ANGL)=88.438 | | E(DIHE)=176.345 E(IMPR)=19.594 E(VDW )=210.048 E(ELEC)=156.628 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=19.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 799919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 801968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 804302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 806353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1577.633 E(kin)=11064.786 temperature=500.072 | | Etotal =-12642.419 grad(E)=36.375 E(BOND)=3685.966 E(ANGL)=3291.149 | | E(DIHE)=2744.000 E(IMPR)=319.407 E(VDW )=541.417 E(ELEC)=-23393.369 | | E(HARM)=0.000 E(CDIH)=34.104 E(NCS )=0.000 E(NOE )=134.907 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1326.281 E(kin)=11113.150 temperature=502.258 | | Etotal =-12439.431 grad(E)=36.548 E(BOND)=3714.016 E(ANGL)=3299.124 | | E(DIHE)=2738.121 E(IMPR)=332.416 E(VDW )=466.548 E(ELEC)=-23162.340 | | E(HARM)=0.000 E(CDIH)=31.556 E(NCS )=0.000 E(NOE )=141.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.049 E(kin)=65.299 temperature=2.951 | | Etotal =152.999 grad(E)=0.217 E(BOND)=50.976 E(ANGL)=54.286 | | E(DIHE)=19.981 E(IMPR)=8.121 E(VDW )=62.336 E(ELEC)=174.732 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=10.099 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-903.719 E(kin)=11092.232 temperature=501.313 | | Etotal =-11995.952 grad(E)=36.968 E(BOND)=3789.839 E(ANGL)=3256.162 | | E(DIHE)=2865.907 E(IMPR)=306.054 E(VDW )=556.645 E(ELEC)=-22931.281 | | E(HARM)=0.000 E(CDIH)=29.909 E(NCS )=0.000 E(NOE )=130.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=332.836 E(kin)=94.109 temperature=4.253 | | Etotal =360.690 grad(E)=0.482 E(BOND)=86.971 E(ANGL)=84.959 | | E(DIHE)=169.900 E(IMPR)=23.154 E(VDW )=191.749 E(ELEC)=209.351 | | E(HARM)=0.000 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=18.600 | | 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 808697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 811347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 814339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 817123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 819542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1722.043 E(kin)=11017.595 temperature=497.939 | | Etotal =-12739.638 grad(E)=36.267 E(BOND)=3698.494 E(ANGL)=3288.221 | | E(DIHE)=2690.013 E(IMPR)=347.494 E(VDW )=554.048 E(ELEC)=-23480.902 | | E(HARM)=0.000 E(CDIH)=31.652 E(NCS )=0.000 E(NOE )=131.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1600.212 E(kin)=11079.803 temperature=500.751 | | Etotal =-12680.015 grad(E)=36.390 E(BOND)=3685.394 E(ANGL)=3291.397 | | E(DIHE)=2720.829 E(IMPR)=333.305 E(VDW )=530.911 E(ELEC)=-23406.576 | | E(HARM)=0.000 E(CDIH)=33.737 E(NCS )=0.000 E(NOE )=130.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.245 E(kin)=59.291 temperature=2.680 | | Etotal =89.867 grad(E)=0.166 E(BOND)=54.972 E(ANGL)=46.243 | | E(DIHE)=19.826 E(IMPR)=6.667 E(VDW )=10.500 E(ELEC)=41.493 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=11.627 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1043.018 E(kin)=11089.746 temperature=501.200 | | Etotal =-12132.764 grad(E)=36.852 E(BOND)=3768.950 E(ANGL)=3263.209 | | E(DIHE)=2836.892 E(IMPR)=311.504 E(VDW )=551.498 E(ELEC)=-23026.340 | | E(HARM)=0.000 E(CDIH)=30.675 E(NCS )=0.000 E(NOE )=130.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=408.644 E(kin)=88.391 temperature=3.995 | | Etotal =424.928 grad(E)=0.495 E(BOND)=91.657 E(ANGL)=80.004 | | E(DIHE)=162.908 E(IMPR)=23.592 E(VDW )=171.878 E(ELEC)=267.491 | | E(HARM)=0.000 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=17.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 822432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 824905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 827506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 830218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 833135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1841.830 E(kin)=11130.300 temperature=503.033 | | Etotal =-12972.130 grad(E)=36.032 E(BOND)=3627.479 E(ANGL)=3250.916 | | E(DIHE)=2698.474 E(IMPR)=342.448 E(VDW )=667.823 E(ELEC)=-23720.778 | | E(HARM)=0.000 E(CDIH)=27.744 E(NCS )=0.000 E(NOE )=133.763 | | 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)=-1734.462 E(kin)=11080.614 temperature=500.788 | | Etotal =-12815.076 grad(E)=36.244 E(BOND)=3655.893 E(ANGL)=3260.938 | | E(DIHE)=2694.319 E(IMPR)=325.392 E(VDW )=669.450 E(ELEC)=-23575.762 | | E(HARM)=0.000 E(CDIH)=33.394 E(NCS )=0.000 E(NOE )=121.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.411 E(kin)=75.806 temperature=3.426 | | Etotal =111.104 grad(E)=0.170 E(BOND)=48.697 E(ANGL)=53.359 | | E(DIHE)=8.032 E(IMPR)=11.720 E(VDW )=27.291 E(ELEC)=70.862 | | E(HARM)=0.000 E(CDIH)=9.343 E(NCS )=0.000 E(NOE )=9.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1158.259 E(kin)=11088.224 temperature=501.131 | | Etotal =-12246.483 grad(E)=36.751 E(BOND)=3750.107 E(ANGL)=3262.830 | | E(DIHE)=2813.130 E(IMPR)=313.819 E(VDW )=571.157 E(ELEC)=-23117.911 | | E(HARM)=0.000 E(CDIH)=31.128 E(NCS )=0.000 E(NOE )=129.257 | | 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 300 steps ----------------------- | E(kin)+E(total)=454.546 E(kin)=86.488 temperature=3.909 | | Etotal =466.033 grad(E)=0.510 E(BOND)=95.767 E(ANGL)=76.218 | | E(DIHE)=157.955 E(IMPR)=22.661 E(VDW )=163.324 E(ELEC)=319.982 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=16.795 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 835483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 838117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 840658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 843023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 845042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2045.904 E(kin)=11046.161 temperature=499.230 | | Etotal =-13092.065 grad(E)=35.702 E(BOND)=3683.220 E(ANGL)=3233.280 | | E(DIHE)=2724.335 E(IMPR)=348.219 E(VDW )=645.238 E(ELEC)=-23914.295 | | E(HARM)=0.000 E(CDIH)=49.511 E(NCS )=0.000 E(NOE )=138.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1969.674 E(kin)=11084.261 temperature=500.952 | | Etotal =-13053.935 grad(E)=35.983 E(BOND)=3624.965 E(ANGL)=3250.995 | | E(DIHE)=2707.587 E(IMPR)=339.669 E(VDW )=643.816 E(ELEC)=-23783.954 | | E(HARM)=0.000 E(CDIH)=31.039 E(NCS )=0.000 E(NOE )=131.948 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.010 E(kin)=51.087 temperature=2.309 | | Etotal =60.817 grad(E)=0.189 E(BOND)=51.166 E(ANGL)=40.254 | | E(DIHE)=12.198 E(IMPR)=8.206 E(VDW )=15.560 E(ELEC)=82.039 | | E(HARM)=0.000 E(CDIH)=7.149 E(NCS )=0.000 E(NOE )=4.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1274.175 E(kin)=11087.658 temperature=501.106 | | Etotal =-12361.833 grad(E)=36.641 E(BOND)=3732.230 E(ANGL)=3261.139 | | E(DIHE)=2798.052 E(IMPR)=317.512 E(VDW )=581.537 E(ELEC)=-23213.060 | | E(HARM)=0.000 E(CDIH)=31.115 E(NCS )=0.000 E(NOE )=129.642 | | 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 350 steps ----------------------- | E(kin)+E(total)=508.037 E(kin)=82.379 temperature=3.723 | | Etotal =516.259 grad(E)=0.548 E(BOND)=100.761 E(ANGL)=72.304 | | E(DIHE)=150.900 E(IMPR)=23.056 E(VDW )=153.444 E(ELEC)=378.211 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=15.669 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 847843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 850521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 853285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 856062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2292.164 E(kin)=11074.830 temperature=500.526 | | Etotal =-13366.994 grad(E)=35.564 E(BOND)=3552.073 E(ANGL)=3119.930 | | E(DIHE)=2676.829 E(IMPR)=333.484 E(VDW )=577.656 E(ELEC)=-23799.825 | | E(HARM)=0.000 E(CDIH)=34.864 E(NCS )=0.000 E(NOE )=137.994 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2189.640 E(kin)=11095.387 temperature=501.455 | | Etotal =-13285.028 grad(E)=35.758 E(BOND)=3587.648 E(ANGL)=3233.539 | | E(DIHE)=2684.768 E(IMPR)=328.457 E(VDW )=600.939 E(ELEC)=-23884.995 | | E(HARM)=0.000 E(CDIH)=30.371 E(NCS )=0.000 E(NOE )=134.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.686 E(kin)=54.005 temperature=2.441 | | Etotal =102.711 grad(E)=0.183 E(BOND)=51.834 E(ANGL)=52.333 | | E(DIHE)=18.051 E(IMPR)=8.869 E(VDW )=38.567 E(ELEC)=59.784 | | E(HARM)=0.000 E(CDIH)=5.300 E(NCS )=0.000 E(NOE )=7.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1388.608 E(kin)=11088.624 temperature=501.150 | | Etotal =-12477.233 grad(E)=36.531 E(BOND)=3714.157 E(ANGL)=3257.689 | | E(DIHE)=2783.892 E(IMPR)=318.880 E(VDW )=583.962 E(ELEC)=-23297.052 | | E(HARM)=0.000 E(CDIH)=31.022 E(NCS )=0.000 E(NOE )=130.217 | | 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 400 steps ----------------------- | E(kin)+E(total)=564.643 E(kin)=79.430 temperature=3.590 | | Etotal =572.490 grad(E)=0.593 E(BOND)=107.265 E(ANGL)=70.711 | | E(DIHE)=146.181 E(IMPR)=22.093 E(VDW )=144.323 E(ELEC)=418.321 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=14.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 858257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 860483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 863080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 865335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 868003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2279.153 E(kin)=10987.690 temperature=496.588 | | Etotal =-13266.843 grad(E)=35.897 E(BOND)=3620.829 E(ANGL)=3208.853 | | E(DIHE)=2719.479 E(IMPR)=353.356 E(VDW )=531.024 E(ELEC)=-23831.653 | | E(HARM)=0.000 E(CDIH)=28.536 E(NCS )=0.000 E(NOE )=102.733 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2216.517 E(kin)=11060.052 temperature=499.858 | | Etotal =-13276.569 grad(E)=35.750 E(BOND)=3573.663 E(ANGL)=3262.329 | | E(DIHE)=2685.360 E(IMPR)=337.764 E(VDW )=545.570 E(ELEC)=-23829.587 | | E(HARM)=0.000 E(CDIH)=28.976 E(NCS )=0.000 E(NOE )=119.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.437 E(kin)=66.201 temperature=2.992 | | Etotal =80.201 grad(E)=0.180 E(BOND)=53.765 E(ANGL)=49.793 | | E(DIHE)=15.571 E(IMPR)=12.246 E(VDW )=28.712 E(ELEC)=47.277 | | E(HARM)=0.000 E(CDIH)=6.122 E(NCS )=0.000 E(NOE )=11.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1480.598 E(kin)=11085.450 temperature=501.006 | | Etotal =-12566.048 grad(E)=36.444 E(BOND)=3698.547 E(ANGL)=3258.205 | | E(DIHE)=2772.944 E(IMPR)=320.978 E(VDW )=579.696 E(ELEC)=-23356.222 | | E(HARM)=0.000 E(CDIH)=30.795 E(NCS )=0.000 E(NOE )=129.010 | | 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 450 steps ----------------------- | E(kin)+E(total)=592.841 E(kin)=78.586 temperature=3.552 | | Etotal =595.944 grad(E)=0.614 E(BOND)=111.795 E(ANGL)=68.718 | | E(DIHE)=141.352 E(IMPR)=22.039 E(VDW )=136.938 E(ELEC)=428.726 | | E(HARM)=0.000 E(CDIH)=7.133 E(NCS )=0.000 E(NOE )=15.014 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 870765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 873169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 874867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 876762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 878916 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2256.293 E(kin)=11034.524 temperature=498.704 | | Etotal =-13290.817 grad(E)=35.999 E(BOND)=3557.994 E(ANGL)=3398.485 | | E(DIHE)=2670.337 E(IMPR)=341.452 E(VDW )=524.243 E(ELEC)=-23920.610 | | E(HARM)=0.000 E(CDIH)=24.923 E(NCS )=0.000 E(NOE )=112.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2242.995 E(kin)=11062.986 temperature=499.991 | | Etotal =-13305.980 grad(E)=35.731 E(BOND)=3568.178 E(ANGL)=3302.480 | | E(DIHE)=2687.910 E(IMPR)=324.289 E(VDW )=597.748 E(ELEC)=-23920.558 | | E(HARM)=0.000 E(CDIH)=27.659 E(NCS )=0.000 E(NOE )=106.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.864 E(kin)=53.461 temperature=2.416 | | Etotal =58.132 grad(E)=0.201 E(BOND)=51.364 E(ANGL)=62.021 | | E(DIHE)=11.641 E(IMPR)=11.775 E(VDW )=52.197 E(ELEC)=42.061 | | E(HARM)=0.000 E(CDIH)=7.506 E(NCS )=0.000 E(NOE )=10.190 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1556.838 E(kin)=11083.203 temperature=500.905 | | Etotal =-12640.041 grad(E)=36.373 E(BOND)=3685.510 E(ANGL)=3262.633 | | E(DIHE)=2764.440 E(IMPR)=321.309 E(VDW )=581.502 E(ELEC)=-23412.656 | | E(HARM)=0.000 E(CDIH)=30.481 E(NCS )=0.000 E(NOE )=126.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=607.220 E(kin)=76.742 temperature=3.468 | | Etotal =607.657 grad(E)=0.624 E(BOND)=114.200 E(ANGL)=69.361 | | E(DIHE)=136.553 E(IMPR)=21.261 E(VDW )=131.067 E(ELEC)=440.755 | | E(HARM)=0.000 E(CDIH)=7.233 E(NCS )=0.000 E(NOE )=16.112 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 881156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 883225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 885329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 887325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 889128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2416.712 E(kin)=11044.714 temperature=499.165 | | Etotal =-13461.426 grad(E)=35.809 E(BOND)=3513.094 E(ANGL)=3262.630 | | E(DIHE)=2667.131 E(IMPR)=335.632 E(VDW )=467.016 E(ELEC)=-23856.664 | | E(HARM)=0.000 E(CDIH)=39.657 E(NCS )=0.000 E(NOE )=110.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2371.446 E(kin)=11083.583 temperature=500.922 | | Etotal =-13455.030 grad(E)=35.623 E(BOND)=3551.487 E(ANGL)=3272.345 | | E(DIHE)=2679.291 E(IMPR)=341.929 E(VDW )=476.344 E(ELEC)=-23927.019 | | E(HARM)=0.000 E(CDIH)=28.870 E(NCS )=0.000 E(NOE )=121.724 | | 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)=52.036 E(kin)=57.375 temperature=2.593 | | Etotal =66.666 grad(E)=0.266 E(BOND)=41.222 E(ANGL)=58.453 | | E(DIHE)=10.251 E(IMPR)=12.755 E(VDW )=20.726 E(ELEC)=47.326 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=12.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1630.893 E(kin)=11083.238 temperature=500.906 | | Etotal =-12714.131 grad(E)=36.305 E(BOND)=3673.326 E(ANGL)=3263.516 | | E(DIHE)=2756.699 E(IMPR)=323.184 E(VDW )=571.942 E(ELEC)=-23459.416 | | E(HARM)=0.000 E(CDIH)=30.335 E(NCS )=0.000 E(NOE )=126.284 | | 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 550 steps ----------------------- | E(kin)+E(total)=624.728 E(kin)=75.188 temperature=3.398 | | Etotal =625.281 grad(E)=0.638 E(BOND)=116.168 E(ANGL)=68.499 | | E(DIHE)=132.515 E(IMPR)=21.467 E(VDW )=128.724 E(ELEC)=445.728 | | E(HARM)=0.000 E(CDIH)=7.134 E(NCS )=0.000 E(NOE )=15.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 891057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 892849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 894818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 896435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2426.710 E(kin)=11067.758 temperature=500.206 | | Etotal =-13494.467 grad(E)=35.836 E(BOND)=3599.759 E(ANGL)=3268.974 | | E(DIHE)=2691.243 E(IMPR)=322.462 E(VDW )=609.320 E(ELEC)=-24123.926 | | E(HARM)=0.000 E(CDIH)=25.458 E(NCS )=0.000 E(NOE )=112.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2407.651 E(kin)=11065.938 temperature=500.124 | | Etotal =-13473.589 grad(E)=35.578 E(BOND)=3543.761 E(ANGL)=3257.552 | | E(DIHE)=2690.900 E(IMPR)=326.194 E(VDW )=510.814 E(ELEC)=-23941.930 | | E(HARM)=0.000 E(CDIH)=29.417 E(NCS )=0.000 E(NOE )=109.704 | | 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)=28.165 E(kin)=52.388 temperature=2.368 | | Etotal =58.051 grad(E)=0.226 E(BOND)=45.884 E(ANGL)=48.983 | | E(DIHE)=10.507 E(IMPR)=9.960 E(VDW )=85.874 E(ELEC)=88.917 | | E(HARM)=0.000 E(CDIH)=7.945 E(NCS )=0.000 E(NOE )=8.880 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1695.623 E(kin)=11081.796 temperature=500.841 | | Etotal =-12777.419 grad(E)=36.244 E(BOND)=3662.529 E(ANGL)=3263.019 | | E(DIHE)=2751.216 E(IMPR)=323.435 E(VDW )=566.848 E(ELEC)=-23499.626 | | E(HARM)=0.000 E(CDIH)=30.258 E(NCS )=0.000 E(NOE )=124.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=635.544 E(kin)=73.714 temperature=3.331 | | Etotal =634.614 grad(E)=0.646 E(BOND)=117.594 E(ANGL)=67.110 | | E(DIHE)=128.206 E(IMPR)=20.770 E(VDW )=126.842 E(ELEC)=447.841 | | E(HARM)=0.000 E(CDIH)=7.210 E(NCS )=0.000 E(NOE )=16.090 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 898467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 900043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 901681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 903430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 905292 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2694.497 E(kin)=11049.212 temperature=499.368 | | Etotal =-13743.708 grad(E)=35.224 E(BOND)=3544.073 E(ANGL)=3223.463 | | E(DIHE)=2705.246 E(IMPR)=297.133 E(VDW )=566.570 E(ELEC)=-24221.340 | | E(HARM)=0.000 E(CDIH)=16.325 E(NCS )=0.000 E(NOE )=124.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.964 E(kin)=11093.274 temperature=501.360 | | Etotal =-13676.238 grad(E)=35.506 E(BOND)=3538.555 E(ANGL)=3262.034 | | E(DIHE)=2697.729 E(IMPR)=318.816 E(VDW )=603.307 E(ELEC)=-24255.131 | | E(HARM)=0.000 E(CDIH)=27.953 E(NCS )=0.000 E(NOE )=130.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.323 E(kin)=72.339 temperature=3.269 | | Etotal =119.149 grad(E)=0.447 E(BOND)=52.473 E(ANGL)=54.907 | | E(DIHE)=8.569 E(IMPR)=6.029 E(VDW )=33.550 E(ELEC)=78.347 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=7.301 | | 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)=-1763.880 E(kin)=11082.679 temperature=500.881 | | Etotal =-12846.559 grad(E)=36.187 E(BOND)=3652.992 E(ANGL)=3262.943 | | E(DIHE)=2747.102 E(IMPR)=323.079 E(VDW )=569.652 E(ELEC)=-23557.741 | | E(HARM)=0.000 E(CDIH)=30.081 E(NCS )=0.000 E(NOE )=125.333 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=655.372 E(kin)=73.672 temperature=3.330 | | Etotal =655.905 grad(E)=0.663 E(BOND)=118.607 E(ANGL)=66.251 | | E(DIHE)=124.021 E(IMPR)=20.063 E(VDW )=122.606 E(ELEC)=475.537 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=15.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 906898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 908430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 910008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 911822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 913415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2639.024 E(kin)=11118.162 temperature=502.484 | | Etotal =-13757.186 grad(E)=35.155 E(BOND)=3544.893 E(ANGL)=3117.143 | | E(DIHE)=2678.996 E(IMPR)=306.199 E(VDW )=600.975 E(ELEC)=-24162.042 | | E(HARM)=0.000 E(CDIH)=30.330 E(NCS )=0.000 E(NOE )=126.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2682.946 E(kin)=11057.714 temperature=499.753 | | Etotal =-13740.660 grad(E)=35.526 E(BOND)=3532.845 E(ANGL)=3237.626 | | E(DIHE)=2701.990 E(IMPR)=310.026 E(VDW )=562.801 E(ELEC)=-24233.580 | | E(HARM)=0.000 E(CDIH)=29.921 E(NCS )=0.000 E(NOE )=117.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.675 E(kin)=60.166 temperature=2.719 | | Etotal =74.504 grad(E)=0.316 E(BOND)=52.318 E(ANGL)=50.384 | | E(DIHE)=16.686 E(IMPR)=10.762 E(VDW )=30.775 E(ELEC)=36.696 | | E(HARM)=0.000 E(CDIH)=5.047 E(NCS )=0.000 E(NOE )=10.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1829.528 E(kin)=11080.896 temperature=500.800 | | Etotal =-12910.423 grad(E)=36.140 E(BOND)=3644.410 E(ANGL)=3261.134 | | E(DIHE)=2743.879 E(IMPR)=322.147 E(VDW )=569.163 E(ELEC)=-23606.016 | | E(HARM)=0.000 E(CDIH)=30.070 E(NCS )=0.000 E(NOE )=124.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=674.524 E(kin)=73.074 temperature=3.303 | | Etotal =672.979 grad(E)=0.666 E(BOND)=119.230 E(ANGL)=65.571 | | E(DIHE)=120.156 E(IMPR)=19.833 E(VDW )=118.445 E(ELEC)=490.279 | | E(HARM)=0.000 E(CDIH)=7.004 E(NCS )=0.000 E(NOE )=15.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 914691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 916049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 917438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 918617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2842.549 E(kin)=11063.456 temperature=500.012 | | Etotal =-13906.005 grad(E)=34.964 E(BOND)=3477.532 E(ANGL)=3203.049 | | E(DIHE)=2633.124 E(IMPR)=299.245 E(VDW )=425.608 E(ELEC)=-24119.031 | | E(HARM)=0.000 E(CDIH)=40.798 E(NCS )=0.000 E(NOE )=133.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2763.738 E(kin)=11086.024 temperature=501.032 | | Etotal =-13849.762 grad(E)=35.481 E(BOND)=3531.431 E(ANGL)=3229.226 | | E(DIHE)=2646.633 E(IMPR)=300.974 E(VDW )=421.678 E(ELEC)=-24139.612 | | E(HARM)=0.000 E(CDIH)=28.834 E(NCS )=0.000 E(NOE )=131.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.330 E(kin)=77.178 temperature=3.488 | | Etotal =120.782 grad(E)=0.359 E(BOND)=53.409 E(ANGL)=54.134 | | E(DIHE)=16.365 E(IMPR)=4.198 E(VDW )=91.697 E(ELEC)=39.389 | | E(HARM)=0.000 E(CDIH)=6.134 E(NCS )=0.000 E(NOE )=9.094 | | 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)=-1891.808 E(kin)=11081.238 temperature=500.816 | | Etotal =-12973.046 grad(E)=36.096 E(BOND)=3636.878 E(ANGL)=3259.007 | | E(DIHE)=2737.396 E(IMPR)=320.735 E(VDW )=559.331 E(ELEC)=-23641.589 | | E(HARM)=0.000 E(CDIH)=29.987 E(NCS )=0.000 E(NOE )=125.208 | | 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 750 steps ----------------------- | E(kin)+E(total)=692.590 E(kin)=73.366 temperature=3.316 | | Etotal =691.796 grad(E)=0.671 E(BOND)=119.384 E(ANGL)=65.358 | | E(DIHE)=118.664 E(IMPR)=19.905 E(VDW )=122.507 E(ELEC)=492.106 | | E(HARM)=0.000 E(CDIH)=6.956 E(NCS )=0.000 E(NOE )=15.239 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 920380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 921741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 923752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 925520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 926717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2958.558 E(kin)=11137.978 temperature=503.380 | | Etotal =-14096.537 grad(E)=34.962 E(BOND)=3418.224 E(ANGL)=3216.491 | | E(DIHE)=2638.494 E(IMPR)=322.653 E(VDW )=432.810 E(ELEC)=-24276.295 | | E(HARM)=0.000 E(CDIH)=29.142 E(NCS )=0.000 E(NOE )=121.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2869.943 E(kin)=11080.617 temperature=500.788 | | Etotal =-13950.560 grad(E)=35.384 E(BOND)=3503.087 E(ANGL)=3224.820 | | E(DIHE)=2641.967 E(IMPR)=319.436 E(VDW )=466.363 E(ELEC)=-24260.680 | | E(HARM)=0.000 E(CDIH)=32.958 E(NCS )=0.000 E(NOE )=121.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.816 E(kin)=47.457 temperature=2.145 | | Etotal =68.412 grad(E)=0.272 E(BOND)=51.755 E(ANGL)=42.136 | | E(DIHE)=10.144 E(IMPR)=8.839 E(VDW )=42.307 E(ELEC)=61.844 | | E(HARM)=0.000 E(CDIH)=7.234 E(NCS )=0.000 E(NOE )=10.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1952.942 E(kin)=11081.199 temperature=500.814 | | Etotal =-13034.140 grad(E)=36.052 E(BOND)=3628.516 E(ANGL)=3256.870 | | E(DIHE)=2731.432 E(IMPR)=320.654 E(VDW )=553.520 E(ELEC)=-23680.282 | | E(HARM)=0.000 E(CDIH)=30.173 E(NCS )=0.000 E(NOE )=124.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=711.241 E(kin)=72.021 temperature=3.255 | | Etotal =710.600 grad(E)=0.676 E(BOND)=120.739 E(ANGL)=64.685 | | E(DIHE)=117.223 E(IMPR)=19.401 E(VDW )=121.195 E(ELEC)=499.730 | | E(HARM)=0.000 E(CDIH)=7.011 E(NCS )=0.000 E(NOE )=15.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 928245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 929626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 930956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 932428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2894.696 E(kin)=11032.813 temperature=498.627 | | Etotal =-13927.509 grad(E)=35.215 E(BOND)=3487.276 E(ANGL)=3251.748 | | E(DIHE)=2666.997 E(IMPR)=297.225 E(VDW )=536.596 E(ELEC)=-24324.747 | | E(HARM)=0.000 E(CDIH)=38.217 E(NCS )=0.000 E(NOE )=119.178 | | 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)=-2953.178 E(kin)=11052.423 temperature=499.513 | | Etotal =-14005.601 grad(E)=35.399 E(BOND)=3505.628 E(ANGL)=3204.550 | | E(DIHE)=2652.076 E(IMPR)=315.331 E(VDW )=464.115 E(ELEC)=-24304.111 | | E(HARM)=0.000 E(CDIH)=32.244 E(NCS )=0.000 E(NOE )=124.567 | | 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)=33.575 E(kin)=62.523 temperature=2.826 | | Etotal =72.818 grad(E)=0.267 E(BOND)=51.585 E(ANGL)=62.798 | | E(DIHE)=7.694 E(IMPR)=11.174 E(VDW )=40.495 E(ELEC)=29.328 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=8.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2011.779 E(kin)=11079.506 temperature=500.737 | | Etotal =-13091.285 grad(E)=36.013 E(BOND)=3621.288 E(ANGL)=3253.793 | | E(DIHE)=2726.764 E(IMPR)=320.341 E(VDW )=548.261 E(ELEC)=-23716.978 | | E(HARM)=0.000 E(CDIH)=30.295 E(NCS )=0.000 E(NOE )=124.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=729.084 E(kin)=71.817 temperature=3.246 | | Etotal =726.505 grad(E)=0.676 E(BOND)=121.297 E(ANGL)=65.738 | | E(DIHE)=115.261 E(IMPR)=19.057 E(VDW )=119.847 E(ELEC)=506.592 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=14.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 933850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 934742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 936057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 937297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 938351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2826.300 E(kin)=11102.421 temperature=501.773 | | Etotal =-13928.721 grad(E)=35.380 E(BOND)=3480.805 E(ANGL)=3232.541 | | E(DIHE)=2631.077 E(IMPR)=310.745 E(VDW )=311.104 E(ELEC)=-24034.565 | | E(HARM)=0.000 E(CDIH)=24.719 E(NCS )=0.000 E(NOE )=114.852 | | 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)=-2878.699 E(kin)=11057.019 temperature=499.721 | | Etotal =-13935.717 grad(E)=35.438 E(BOND)=3507.016 E(ANGL)=3212.730 | | E(DIHE)=2649.420 E(IMPR)=318.201 E(VDW )=443.700 E(ELEC)=-24208.810 | | E(HARM)=0.000 E(CDIH)=28.720 E(NCS )=0.000 E(NOE )=113.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.627 E(kin)=57.102 temperature=2.581 | | Etotal =67.600 grad(E)=0.231 E(BOND)=54.605 E(ANGL)=55.967 | | E(DIHE)=12.199 E(IMPR)=7.985 E(VDW )=90.792 E(ELEC)=138.274 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=7.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-2059.941 E(kin)=11078.257 temperature=500.681 | | Etotal =-13138.198 grad(E)=35.981 E(BOND)=3614.939 E(ANGL)=3251.512 | | E(DIHE)=2722.467 E(IMPR)=320.222 E(VDW )=542.452 E(ELEC)=-23744.302 | | E(HARM)=0.000 E(CDIH)=30.207 E(NCS )=0.000 E(NOE )=124.304 | | 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 900 steps ----------------------- | E(kin)+E(total)=735.891 E(kin)=71.266 temperature=3.221 | | Etotal =732.225 grad(E)=0.672 E(BOND)=121.435 E(ANGL)=65.908 | | E(DIHE)=113.442 E(IMPR)=18.622 E(VDW )=120.818 E(ELEC)=506.095 | | E(HARM)=0.000 E(CDIH)=6.994 E(NCS )=0.000 E(NOE )=14.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 939757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 940813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 941955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 942612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 943546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2889.080 E(kin)=11062.854 temperature=499.985 | | Etotal =-13951.933 grad(E)=35.620 E(BOND)=3550.900 E(ANGL)=3240.733 | | E(DIHE)=2641.149 E(IMPR)=328.419 E(VDW )=384.082 E(ELEC)=-24257.274 | | E(HARM)=0.000 E(CDIH)=22.249 E(NCS )=0.000 E(NOE )=137.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2829.536 E(kin)=11072.412 temperature=500.417 | | Etotal =-13901.948 grad(E)=35.492 E(BOND)=3517.626 E(ANGL)=3245.122 | | E(DIHE)=2636.857 E(IMPR)=317.399 E(VDW )=433.432 E(ELEC)=-24196.458 | | E(HARM)=0.000 E(CDIH)=29.011 E(NCS )=0.000 E(NOE )=115.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.820 E(kin)=63.715 temperature=2.880 | | Etotal =72.147 grad(E)=0.259 E(BOND)=58.123 E(ANGL)=46.009 | | E(DIHE)=6.835 E(IMPR)=5.671 E(VDW )=62.355 E(ELEC)=68.536 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=9.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2100.446 E(kin)=11077.949 temperature=500.667 | | Etotal =-13178.395 grad(E)=35.956 E(BOND)=3609.818 E(ANGL)=3251.175 | | E(DIHE)=2717.961 E(IMPR)=320.074 E(VDW )=536.714 E(ELEC)=-23768.100 | | E(HARM)=0.000 E(CDIH)=30.144 E(NCS )=0.000 E(NOE )=123.818 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=736.631 E(kin)=70.900 temperature=3.204 | | Etotal =733.004 grad(E)=0.666 E(BOND)=120.914 E(ANGL)=65.029 | | E(DIHE)=112.070 E(IMPR)=18.183 E(VDW )=120.938 E(ELEC)=503.083 | | E(HARM)=0.000 E(CDIH)=6.922 E(NCS )=0.000 E(NOE )=14.558 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 944204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 944799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2812.813 E(kin)=11047.806 temperature=499.305 | | Etotal =-13860.619 grad(E)=35.596 E(BOND)=3572.600 E(ANGL)=3297.498 | | E(DIHE)=2643.149 E(IMPR)=315.910 E(VDW )=427.130 E(ELEC)=-24289.213 | | E(HARM)=0.000 E(CDIH)=29.924 E(NCS )=0.000 E(NOE )=142.383 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2886.506 E(kin)=11052.982 temperature=499.539 | | Etotal =-13939.487 grad(E)=35.444 E(BOND)=3511.024 E(ANGL)=3260.574 | | E(DIHE)=2642.387 E(IMPR)=326.397 E(VDW )=385.951 E(ELEC)=-24223.621 | | E(HARM)=0.000 E(CDIH)=28.627 E(NCS )=0.000 E(NOE )=129.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.594 E(kin)=69.760 temperature=3.153 | | Etotal =96.839 grad(E)=0.282 E(BOND)=57.121 E(ANGL)=44.973 | | E(DIHE)=6.325 E(IMPR)=8.613 E(VDW )=54.206 E(ELEC)=45.254 | | E(HARM)=0.000 E(CDIH)=5.759 E(NCS )=0.000 E(NOE )=12.721 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2139.749 E(kin)=11076.701 temperature=500.611 | | Etotal =-13216.450 grad(E)=35.930 E(BOND)=3604.878 E(ANGL)=3251.645 | | E(DIHE)=2714.183 E(IMPR)=320.390 E(VDW )=529.176 E(ELEC)=-23790.876 | | E(HARM)=0.000 E(CDIH)=30.068 E(NCS )=0.000 E(NOE )=124.086 | | 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 1000 steps ----------------------- | E(kin)+E(total)=738.286 E(kin)=71.052 temperature=3.211 | | Etotal =733.767 grad(E)=0.662 E(BOND)=120.482 E(ANGL)=64.208 | | E(DIHE)=110.476 E(IMPR)=17.880 E(VDW )=122.968 E(ELEC)=500.397 | | E(HARM)=0.000 E(CDIH)=6.877 E(NCS )=0.000 E(NOE )=14.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-3004.543 E(kin)=11008.299 temperature=497.519 | | Etotal =-14012.842 grad(E)=35.686 E(BOND)=3660.020 E(ANGL)=3199.369 | | E(DIHE)=2634.060 E(IMPR)=324.750 E(VDW )=483.342 E(ELEC)=-24453.085 | | E(HARM)=0.000 E(CDIH)=24.953 E(NCS )=0.000 E(NOE )=113.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2956.161 E(kin)=11087.690 temperature=501.107 | | Etotal =-14043.851 grad(E)=35.435 E(BOND)=3508.322 E(ANGL)=3259.405 | | E(DIHE)=2641.758 E(IMPR)=316.624 E(VDW )=391.976 E(ELEC)=-24319.507 | | E(HARM)=0.000 E(CDIH)=28.200 E(NCS )=0.000 E(NOE )=129.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.292 E(kin)=52.475 temperature=2.372 | | Etotal =80.310 grad(E)=0.228 E(BOND)=53.902 E(ANGL)=42.402 | | E(DIHE)=14.940 E(IMPR)=7.645 E(VDW )=36.228 E(ELEC)=43.591 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=14.714 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-2178.626 E(kin)=11077.224 temperature=500.634 | | Etotal =-13255.850 grad(E)=35.906 E(BOND)=3600.280 E(ANGL)=3252.015 | | E(DIHE)=2710.734 E(IMPR)=320.210 E(VDW )=522.643 E(ELEC)=-23816.049 | | E(HARM)=0.000 E(CDIH)=29.979 E(NCS )=0.000 E(NOE )=124.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=741.381 E(kin)=70.318 temperature=3.178 | | Etotal =737.651 grad(E)=0.656 E(BOND)=119.941 E(ANGL)=63.361 | | E(DIHE)=108.960 E(IMPR)=17.547 E(VDW )=123.763 E(ELEC)=501.236 | | E(HARM)=0.000 E(CDIH)=6.788 E(NCS )=0.000 E(NOE )=14.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-3059.841 E(kin)=11088.383 temperature=501.139 | | Etotal =-14148.224 grad(E)=35.218 E(BOND)=3534.193 E(ANGL)=3194.866 | | E(DIHE)=2649.134 E(IMPR)=315.017 E(VDW )=379.186 E(ELEC)=-24356.595 | | E(HARM)=0.000 E(CDIH)=29.399 E(NCS )=0.000 E(NOE )=106.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3031.457 E(kin)=11069.508 temperature=500.286 | | Etotal =-14100.965 grad(E)=35.399 E(BOND)=3498.613 E(ANGL)=3224.186 | | E(DIHE)=2645.792 E(IMPR)=319.606 E(VDW )=443.697 E(ELEC)=-24385.165 | | E(HARM)=0.000 E(CDIH)=29.081 E(NCS )=0.000 E(NOE )=123.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.370 E(kin)=43.282 temperature=1.956 | | Etotal =45.835 grad(E)=0.220 E(BOND)=55.853 E(ANGL)=33.772 | | E(DIHE)=7.931 E(IMPR)=5.386 E(VDW )=70.239 E(ELEC)=85.267 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=10.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2217.391 E(kin)=11076.873 temperature=500.618 | | Etotal =-13294.264 grad(E)=35.883 E(BOND)=3595.659 E(ANGL)=3250.750 | | E(DIHE)=2707.782 E(IMPR)=320.183 E(VDW )=519.054 E(ELEC)=-23841.917 | | E(HARM)=0.000 E(CDIH)=29.939 E(NCS )=0.000 E(NOE )=124.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=745.808 E(kin)=69.337 temperature=3.134 | | Etotal =741.944 grad(E)=0.652 E(BOND)=119.676 E(ANGL)=62.591 | | E(DIHE)=107.324 E(IMPR)=17.183 E(VDW )=122.946 E(ELEC)=504.184 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=14.407 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 948374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3016.047 E(kin)=10998.395 temperature=497.072 | | Etotal =-14014.442 grad(E)=35.549 E(BOND)=3570.749 E(ANGL)=3232.730 | | E(DIHE)=2647.723 E(IMPR)=303.080 E(VDW )=404.020 E(ELEC)=-24328.127 | | E(HARM)=0.000 E(CDIH)=23.600 E(NCS )=0.000 E(NOE )=131.782 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3014.355 E(kin)=11057.416 temperature=499.739 | | Etotal =-14071.771 grad(E)=35.429 E(BOND)=3508.592 E(ANGL)=3217.310 | | E(DIHE)=2640.145 E(IMPR)=311.824 E(VDW )=356.110 E(ELEC)=-24262.486 | | E(HARM)=0.000 E(CDIH)=29.234 E(NCS )=0.000 E(NOE )=127.501 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.340 E(kin)=52.145 temperature=2.357 | | Etotal =55.339 grad(E)=0.157 E(BOND)=46.681 E(ANGL)=31.409 | | E(DIHE)=9.835 E(IMPR)=6.781 E(VDW )=83.541 E(ELEC)=49.667 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=10.733 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2252.042 E(kin)=11076.027 temperature=500.580 | | Etotal =-13328.069 grad(E)=35.864 E(BOND)=3591.873 E(ANGL)=3249.296 | | E(DIHE)=2704.841 E(IMPR)=319.819 E(VDW )=511.970 E(ELEC)=-23860.203 | | E(HARM)=0.000 E(CDIH)=29.908 E(NCS )=0.000 E(NOE )=124.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=747.334 E(kin)=68.794 temperature=3.109 | | Etotal =742.846 grad(E)=0.645 E(BOND)=118.784 E(ANGL)=61.941 | | E(DIHE)=105.887 E(IMPR)=16.950 E(VDW )=125.961 E(ELEC)=500.612 | | E(HARM)=0.000 E(CDIH)=6.632 E(NCS )=0.000 E(NOE )=14.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2909.577 E(kin)=11017.378 temperature=497.930 | | Etotal =-13926.955 grad(E)=35.577 E(BOND)=3507.893 E(ANGL)=3349.423 | | E(DIHE)=2663.448 E(IMPR)=311.744 E(VDW )=265.327 E(ELEC)=-24170.100 | | E(HARM)=0.000 E(CDIH)=29.442 E(NCS )=0.000 E(NOE )=115.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2991.663 E(kin)=11050.636 temperature=499.433 | | Etotal =-14042.299 grad(E)=35.404 E(BOND)=3504.421 E(ANGL)=3246.585 | | E(DIHE)=2646.479 E(IMPR)=311.425 E(VDW )=343.403 E(ELEC)=-24247.110 | | E(HARM)=0.000 E(CDIH)=27.236 E(NCS )=0.000 E(NOE )=125.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.392 E(kin)=63.422 temperature=2.866 | | Etotal =75.625 grad(E)=0.284 E(BOND)=54.036 E(ANGL)=48.349 | | E(DIHE)=13.817 E(IMPR)=7.243 E(VDW )=41.314 E(ELEC)=47.127 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=12.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2282.859 E(kin)=11074.969 temperature=500.532 | | Etotal =-13357.829 grad(E)=35.844 E(BOND)=3588.229 E(ANGL)=3249.183 | | E(DIHE)=2702.409 E(IMPR)=319.470 E(VDW )=504.946 E(ELEC)=-23876.324 | | E(HARM)=0.000 E(CDIH)=29.797 E(NCS )=0.000 E(NOE )=124.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=746.410 E(kin)=68.766 temperature=3.108 | | Etotal =741.239 grad(E)=0.640 E(BOND)=118.105 E(ANGL)=61.437 | | E(DIHE)=104.350 E(IMPR)=16.743 E(VDW )=128.105 E(ELEC)=496.226 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=14.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2857.230 E(kin)=11010.133 temperature=497.602 | | Etotal =-13867.362 grad(E)=35.355 E(BOND)=3506.181 E(ANGL)=3344.104 | | E(DIHE)=2629.300 E(IMPR)=342.959 E(VDW )=409.589 E(ELEC)=-24255.507 | | E(HARM)=0.000 E(CDIH)=25.993 E(NCS )=0.000 E(NOE )=130.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2923.108 E(kin)=11055.235 temperature=499.640 | | Etotal =-13978.342 grad(E)=35.398 E(BOND)=3495.272 E(ANGL)=3283.239 | | E(DIHE)=2639.693 E(IMPR)=323.183 E(VDW )=369.865 E(ELEC)=-24246.953 | | E(HARM)=0.000 E(CDIH)=28.115 E(NCS )=0.000 E(NOE )=129.243 | | 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)=41.841 E(kin)=59.002 temperature=2.667 | | Etotal =73.151 grad(E)=0.184 E(BOND)=42.052 E(ANGL)=50.588 | | E(DIHE)=15.006 E(IMPR)=15.787 E(VDW )=52.041 E(ELEC)=102.130 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=13.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2308.469 E(kin)=11074.180 temperature=500.497 | | Etotal =-13382.649 grad(E)=35.827 E(BOND)=3584.511 E(ANGL)=3250.545 | | E(DIHE)=2699.901 E(IMPR)=319.618 E(VDW )=499.543 E(ELEC)=-23891.149 | | E(HARM)=0.000 E(CDIH)=29.729 E(NCS )=0.000 E(NOE )=124.653 | | 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 1250 steps ----------------------- | E(kin)+E(total)=742.060 E(kin)=68.511 temperature=3.096 | | Etotal =736.517 grad(E)=0.635 E(BOND)=117.445 E(ANGL)=61.404 | | E(DIHE)=103.021 E(IMPR)=16.722 E(VDW )=128.699 E(ELEC)=492.019 | | E(HARM)=0.000 E(CDIH)=6.537 E(NCS )=0.000 E(NOE )=14.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 949446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2830.917 E(kin)=11111.140 temperature=502.167 | | Etotal =-13942.057 grad(E)=35.412 E(BOND)=3532.236 E(ANGL)=3245.342 | | E(DIHE)=2621.831 E(IMPR)=316.652 E(VDW )=311.422 E(ELEC)=-24115.030 | | E(HARM)=0.000 E(CDIH)=29.115 E(NCS )=0.000 E(NOE )=116.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2816.628 E(kin)=11063.426 temperature=500.011 | | Etotal =-13880.054 grad(E)=35.525 E(BOND)=3527.761 E(ANGL)=3300.101 | | E(DIHE)=2629.876 E(IMPR)=329.543 E(VDW )=376.776 E(ELEC)=-24187.213 | | E(HARM)=0.000 E(CDIH)=27.953 E(NCS )=0.000 E(NOE )=115.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.481 E(kin)=55.258 temperature=2.497 | | Etotal =64.997 grad(E)=0.184 E(BOND)=39.251 E(ANGL)=39.876 | | E(DIHE)=12.591 E(IMPR)=8.269 E(VDW )=40.740 E(ELEC)=71.838 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2328.014 E(kin)=11073.766 temperature=500.478 | | Etotal =-13401.780 grad(E)=35.815 E(BOND)=3582.328 E(ANGL)=3252.451 | | E(DIHE)=2697.208 E(IMPR)=320.000 E(VDW )=494.821 E(ELEC)=-23902.536 | | E(HARM)=0.000 E(CDIH)=29.661 E(NCS )=0.000 E(NOE )=124.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=734.228 E(kin)=68.080 temperature=3.077 | | Etotal =728.633 grad(E)=0.626 E(BOND)=115.936 E(ANGL)=61.461 | | E(DIHE)=101.944 E(IMPR)=16.588 E(VDW )=128.637 E(ELEC)=486.016 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=14.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2982.084 E(kin)=11017.905 temperature=497.953 | | Etotal =-13999.989 grad(E)=35.340 E(BOND)=3511.836 E(ANGL)=3258.255 | | E(DIHE)=2605.829 E(IMPR)=324.051 E(VDW )=282.032 E(ELEC)=-24133.372 | | E(HARM)=0.000 E(CDIH)=33.109 E(NCS )=0.000 E(NOE )=118.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2907.018 E(kin)=11079.169 temperature=500.722 | | Etotal =-13986.187 grad(E)=35.486 E(BOND)=3520.550 E(ANGL)=3244.323 | | E(DIHE)=2604.733 E(IMPR)=307.066 E(VDW )=281.427 E(ELEC)=-24105.497 | | E(HARM)=0.000 E(CDIH)=28.027 E(NCS )=0.000 E(NOE )=133.184 | | 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 50 steps ----------------------- | E(kin)+E(total)=50.053 E(kin)=45.467 temperature=2.055 | | Etotal =65.250 grad(E)=0.204 E(BOND)=47.485 E(ANGL)=54.703 | | E(DIHE)=13.896 E(IMPR)=7.054 E(VDW )=21.389 E(ELEC)=39.838 | | E(HARM)=0.000 E(CDIH)=5.208 E(NCS )=0.000 E(NOE )=15.225 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2349.458 E(kin)=11073.967 temperature=500.487 | | Etotal =-13423.425 grad(E)=35.803 E(BOND)=3580.040 E(ANGL)=3252.150 | | E(DIHE)=2693.783 E(IMPR)=319.521 E(VDW )=486.918 E(ELEC)=-23910.053 | | E(HARM)=0.000 E(CDIH)=29.600 E(NCS )=0.000 E(NOE )=124.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=728.816 E(kin)=67.386 temperature=3.046 | | Etotal =723.589 grad(E)=0.619 E(BOND)=114.730 E(ANGL)=61.243 | | E(DIHE)=101.587 E(IMPR)=16.516 E(VDW )=132.574 E(ELEC)=478.530 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=14.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947516 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2899.384 E(kin)=11061.546 temperature=499.926 | | Etotal =-13960.930 grad(E)=35.434 E(BOND)=3477.446 E(ANGL)=3292.770 | | E(DIHE)=2638.920 E(IMPR)=300.489 E(VDW )=259.373 E(ELEC)=-24109.291 | | E(HARM)=0.000 E(CDIH)=27.228 E(NCS )=0.000 E(NOE )=152.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2934.365 E(kin)=11053.915 temperature=499.581 | | Etotal =-13988.280 grad(E)=35.495 E(BOND)=3515.584 E(ANGL)=3274.515 | | E(DIHE)=2624.826 E(IMPR)=318.878 E(VDW )=243.540 E(ELEC)=-24129.353 | | E(HARM)=0.000 E(CDIH)=28.255 E(NCS )=0.000 E(NOE )=135.475 | | 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 50 steps ----------------------- | E(kin)+E(total)=29.737 E(kin)=58.566 temperature=2.647 | | Etotal =63.457 grad(E)=0.265 E(BOND)=52.776 E(ANGL)=35.333 | | E(DIHE)=13.194 E(IMPR)=9.409 E(VDW )=37.012 E(ELEC)=32.413 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=8.076 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2370.348 E(kin)=11073.250 temperature=500.455 | | Etotal =-13443.598 grad(E)=35.792 E(BOND)=3577.738 E(ANGL)=3252.949 | | E(DIHE)=2691.320 E(IMPR)=319.498 E(VDW )=478.226 E(ELEC)=-23917.886 | | E(HARM)=0.000 E(CDIH)=29.552 E(NCS )=0.000 E(NOE )=125.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=723.890 E(kin)=67.194 temperature=3.037 | | Etotal =718.341 grad(E)=0.612 E(BOND)=113.734 E(ANGL)=60.651 | | E(DIHE)=100.605 E(IMPR)=16.316 E(VDW )=137.974 E(ELEC)=471.706 | | E(HARM)=0.000 E(CDIH)=6.428 E(NCS )=0.000 E(NOE )=14.217 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 947439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2916.785 E(kin)=11130.071 temperature=503.023 | | Etotal =-14046.856 grad(E)=35.324 E(BOND)=3499.292 E(ANGL)=3201.753 | | E(DIHE)=2607.806 E(IMPR)=278.847 E(VDW )=400.443 E(ELEC)=-24204.951 | | E(HARM)=0.000 E(CDIH)=41.329 E(NCS )=0.000 E(NOE )=128.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2971.593 E(kin)=11066.847 temperature=500.165 | | Etotal =-14038.440 grad(E)=35.503 E(BOND)=3521.998 E(ANGL)=3222.122 | | E(DIHE)=2619.558 E(IMPR)=291.321 E(VDW )=324.927 E(ELEC)=-24184.273 | | E(HARM)=0.000 E(CDIH)=29.836 E(NCS )=0.000 E(NOE )=136.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.785 E(kin)=70.177 temperature=3.172 | | Etotal =77.836 grad(E)=0.315 E(BOND)=50.008 E(ANGL)=46.735 | | E(DIHE)=10.291 E(IMPR)=7.489 E(VDW )=58.381 E(ELEC)=61.573 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=10.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2391.080 E(kin)=11073.030 temperature=500.445 | | Etotal =-13464.110 grad(E)=35.782 E(BOND)=3575.816 E(ANGL)=3251.886 | | E(DIHE)=2688.845 E(IMPR)=318.526 E(VDW )=472.939 E(ELEC)=-23927.071 | | E(HARM)=0.000 E(CDIH)=29.562 E(NCS )=0.000 E(NOE )=125.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=719.758 E(kin)=67.309 temperature=3.042 | | Etotal =714.290 grad(E)=0.607 E(BOND)=112.601 E(ANGL)=60.487 | | E(DIHE)=99.737 E(IMPR)=16.893 E(VDW )=138.854 E(ELEC)=466.184 | | E(HARM)=0.000 E(CDIH)=6.445 E(NCS )=0.000 E(NOE )=14.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 947558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948031 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2842.077 E(kin)=11072.995 temperature=500.443 | | Etotal =-13915.071 grad(E)=35.451 E(BOND)=3505.014 E(ANGL)=3257.566 | | E(DIHE)=2608.120 E(IMPR)=316.707 E(VDW )=315.457 E(ELEC)=-24094.015 | | E(HARM)=0.000 E(CDIH)=41.418 E(NCS )=0.000 E(NOE )=134.661 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2895.647 E(kin)=11052.974 temperature=499.538 | | Etotal =-13948.621 grad(E)=35.534 E(BOND)=3525.945 E(ANGL)=3230.238 | | E(DIHE)=2619.076 E(IMPR)=299.760 E(VDW )=329.922 E(ELEC)=-24107.211 | | E(HARM)=0.000 E(CDIH)=30.321 E(NCS )=0.000 E(NOE )=123.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.370 E(kin)=61.303 temperature=2.771 | | Etotal =71.362 grad(E)=0.199 E(BOND)=42.017 E(ANGL)=50.854 | | E(DIHE)=7.482 E(IMPR)=12.438 E(VDW )=37.671 E(ELEC)=57.962 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=12.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2407.899 E(kin)=11072.361 temperature=500.415 | | Etotal =-13480.260 grad(E)=35.774 E(BOND)=3574.154 E(ANGL)=3251.164 | | E(DIHE)=2686.520 E(IMPR)=317.901 E(VDW )=468.172 E(ELEC)=-23933.076 | | E(HARM)=0.000 E(CDIH)=29.587 E(NCS )=0.000 E(NOE )=125.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=713.473 E(kin)=67.214 temperature=3.038 | | Etotal =707.769 grad(E)=0.599 E(BOND)=111.335 E(ANGL)=60.316 | | E(DIHE)=98.866 E(IMPR)=17.099 E(VDW )=139.083 E(ELEC)=459.609 | | E(HARM)=0.000 E(CDIH)=6.436 E(NCS )=0.000 E(NOE )=14.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2985.207 E(kin)=11163.577 temperature=504.537 | | Etotal =-14148.784 grad(E)=35.539 E(BOND)=3478.477 E(ANGL)=3177.720 | | E(DIHE)=2604.514 E(IMPR)=327.740 E(VDW )=317.970 E(ELEC)=-24197.469 | | E(HARM)=0.000 E(CDIH)=34.103 E(NCS )=0.000 E(NOE )=108.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2942.689 E(kin)=11084.971 temperature=500.984 | | Etotal =-14027.661 grad(E)=35.512 E(BOND)=3530.260 E(ANGL)=3226.349 | | E(DIHE)=2613.475 E(IMPR)=314.002 E(VDW )=276.659 E(ELEC)=-24149.129 | | E(HARM)=0.000 E(CDIH)=28.999 E(NCS )=0.000 E(NOE )=131.724 | | 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)=60.100 E(kin)=56.692 temperature=2.562 | | Etotal =73.253 grad(E)=0.226 E(BOND)=39.993 E(ANGL)=46.233 | | E(DIHE)=11.244 E(IMPR)=10.308 E(VDW )=32.387 E(ELEC)=32.202 | | E(HARM)=0.000 E(CDIH)=6.821 E(NCS )=0.000 E(NOE )=7.182 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-2425.151 E(kin)=11072.768 temperature=500.433 | | Etotal =-13497.918 grad(E)=35.765 E(BOND)=3572.738 E(ANGL)=3250.364 | | E(DIHE)=2684.163 E(IMPR)=317.775 E(VDW )=461.994 E(ELEC)=-23940.045 | | E(HARM)=0.000 E(CDIH)=29.568 E(NCS )=0.000 E(NOE )=125.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=708.285 E(kin)=66.938 temperature=3.025 | | Etotal =703.068 grad(E)=0.593 E(BOND)=110.033 E(ANGL)=60.073 | | E(DIHE)=98.132 E(IMPR)=16.937 E(VDW )=141.063 E(ELEC)=453.781 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=14.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 948253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2995.516 E(kin)=10982.350 temperature=496.346 | | Etotal =-13977.866 grad(E)=35.645 E(BOND)=3563.357 E(ANGL)=3174.599 | | E(DIHE)=2611.487 E(IMPR)=311.741 E(VDW )=312.471 E(ELEC)=-24107.817 | | E(HARM)=0.000 E(CDIH)=35.509 E(NCS )=0.000 E(NOE )=120.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3035.776 E(kin)=11059.988 temperature=499.855 | | Etotal =-14095.764 grad(E)=35.469 E(BOND)=3523.806 E(ANGL)=3173.962 | | E(DIHE)=2625.382 E(IMPR)=305.402 E(VDW )=337.122 E(ELEC)=-24205.810 | | E(HARM)=0.000 E(CDIH)=30.476 E(NCS )=0.000 E(NOE )=113.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.176 E(kin)=47.972 temperature=2.168 | | Etotal =55.104 grad(E)=0.201 E(BOND)=35.995 E(ANGL)=26.578 | | E(DIHE)=10.306 E(IMPR)=6.542 E(VDW )=19.499 E(ELEC)=42.315 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=6.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2444.233 E(kin)=11072.368 temperature=500.415 | | Etotal =-13516.601 grad(E)=35.756 E(BOND)=3571.209 E(ANGL)=3247.976 | | E(DIHE)=2682.326 E(IMPR)=317.388 E(VDW )=458.092 E(ELEC)=-23948.351 | | E(HARM)=0.000 E(CDIH)=29.597 E(NCS )=0.000 E(NOE )=125.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=705.196 E(kin)=66.464 temperature=3.004 | | Etotal =699.838 grad(E)=0.587 E(BOND)=108.821 E(ANGL)=60.785 | | E(DIHE)=97.143 E(IMPR)=16.848 E(VDW )=140.574 E(ELEC)=449.084 | | E(HARM)=0.000 E(CDIH)=6.444 E(NCS )=0.000 E(NOE )=14.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 947870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2982.549 E(kin)=11063.850 temperature=500.030 | | Etotal =-14046.399 grad(E)=35.454 E(BOND)=3497.090 E(ANGL)=3209.264 | | E(DIHE)=2609.194 E(IMPR)=305.419 E(VDW )=193.722 E(ELEC)=-24004.644 | | E(HARM)=0.000 E(CDIH)=35.129 E(NCS )=0.000 E(NOE )=108.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2957.923 E(kin)=11062.921 temperature=499.988 | | Etotal =-14020.844 grad(E)=35.587 E(BOND)=3541.488 E(ANGL)=3187.526 | | E(DIHE)=2613.370 E(IMPR)=303.955 E(VDW )=290.789 E(ELEC)=-24105.936 | | E(HARM)=0.000 E(CDIH)=28.009 E(NCS )=0.000 E(NOE )=119.956 | | 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)=15.766 E(kin)=50.247 temperature=2.271 | | Etotal =49.396 grad(E)=0.205 E(BOND)=46.077 E(ANGL)=30.336 | | E(DIHE)=12.038 E(IMPR)=11.450 E(VDW )=53.559 E(ELEC)=60.204 | | E(HARM)=0.000 E(CDIH)=6.533 E(NCS )=0.000 E(NOE )=7.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2459.799 E(kin)=11072.082 temperature=500.402 | | Etotal =-13531.881 grad(E)=35.751 E(BOND)=3570.308 E(ANGL)=3246.144 | | E(DIHE)=2680.237 E(IMPR)=316.981 E(VDW )=453.022 E(ELEC)=-23953.126 | | E(HARM)=0.000 E(CDIH)=29.549 E(NCS )=0.000 E(NOE )=125.003 | | 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 1650 steps ----------------------- | E(kin)+E(total)=699.995 E(kin)=66.051 temperature=2.985 | | Etotal =694.605 grad(E)=0.580 E(BOND)=107.580 E(ANGL)=60.977 | | E(DIHE)=96.411 E(IMPR)=16.868 E(VDW )=141.674 E(ELEC)=443.175 | | E(HARM)=0.000 E(CDIH)=6.453 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 946616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2870.957 E(kin)=10987.150 temperature=496.563 | | Etotal =-13858.107 grad(E)=35.973 E(BOND)=3600.503 E(ANGL)=3163.440 | | E(DIHE)=2650.802 E(IMPR)=303.703 E(VDW )=264.197 E(ELEC)=-23999.833 | | E(HARM)=0.000 E(CDIH)=23.168 E(NCS )=0.000 E(NOE )=135.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2972.737 E(kin)=11048.310 temperature=499.328 | | Etotal =-14021.047 grad(E)=35.599 E(BOND)=3536.511 E(ANGL)=3198.775 | | E(DIHE)=2628.833 E(IMPR)=315.312 E(VDW )=190.354 E(ELEC)=-24044.495 | | E(HARM)=0.000 E(CDIH)=26.630 E(NCS )=0.000 E(NOE )=127.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.986 E(kin)=48.155 temperature=2.176 | | Etotal =69.479 grad(E)=0.157 E(BOND)=39.818 E(ANGL)=32.708 | | E(DIHE)=14.997 E(IMPR)=12.339 E(VDW )=33.220 E(ELEC)=55.728 | | E(HARM)=0.000 E(CDIH)=6.474 E(NCS )=0.000 E(NOE )=10.522 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2474.885 E(kin)=11071.383 temperature=500.370 | | Etotal =-13546.268 grad(E)=35.746 E(BOND)=3569.314 E(ANGL)=3244.751 | | E(DIHE)=2678.725 E(IMPR)=316.932 E(VDW )=445.297 E(ELEC)=-23955.813 | | E(HARM)=0.000 E(CDIH)=29.463 E(NCS )=0.000 E(NOE )=125.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=695.079 E(kin)=65.718 temperature=2.970 | | Etotal =689.390 grad(E)=0.572 E(BOND)=106.359 E(ANGL)=60.863 | | E(DIHE)=95.413 E(IMPR)=16.755 E(VDW )=146.572 E(ELEC)=436.987 | | E(HARM)=0.000 E(CDIH)=6.472 E(NCS )=0.000 E(NOE )=13.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 945875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-3002.031 E(kin)=11098.713 temperature=501.605 | | Etotal =-14100.744 grad(E)=35.756 E(BOND)=3563.227 E(ANGL)=3151.993 | | E(DIHE)=2648.737 E(IMPR)=305.457 E(VDW )=290.067 E(ELEC)=-24216.900 | | E(HARM)=0.000 E(CDIH)=46.828 E(NCS )=0.000 E(NOE )=109.848 | | 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)=-2964.782 E(kin)=11081.817 temperature=500.842 | | Etotal =-14046.598 grad(E)=35.638 E(BOND)=3536.540 E(ANGL)=3165.790 | | E(DIHE)=2649.314 E(IMPR)=304.253 E(VDW )=295.680 E(ELEC)=-24153.787 | | E(HARM)=0.000 E(CDIH)=26.659 E(NCS )=0.000 E(NOE )=128.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.900 E(kin)=73.864 temperature=3.338 | | Etotal =78.033 grad(E)=0.247 E(BOND)=34.699 E(ANGL)=38.199 | | E(DIHE)=4.850 E(IMPR)=2.917 E(VDW )=43.095 E(ELEC)=41.810 | | E(HARM)=0.000 E(CDIH)=7.507 E(NCS )=0.000 E(NOE )=15.693 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2488.882 E(kin)=11071.681 temperature=500.384 | | Etotal =-13560.564 grad(E)=35.743 E(BOND)=3568.378 E(ANGL)=3242.495 | | E(DIHE)=2677.885 E(IMPR)=316.570 E(VDW )=441.022 E(ELEC)=-23961.470 | | E(HARM)=0.000 E(CDIH)=29.383 E(NCS )=0.000 E(NOE )=125.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=689.980 E(kin)=65.987 temperature=2.982 | | Etotal =684.691 grad(E)=0.566 E(BOND)=105.134 E(ANGL)=61.751 | | E(DIHE)=94.171 E(IMPR)=16.655 E(VDW )=146.778 E(ELEC)=432.018 | | E(HARM)=0.000 E(CDIH)=6.521 E(NCS )=0.000 E(NOE )=13.927 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 946352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2938.327 E(kin)=10986.071 temperature=496.515 | | Etotal =-13924.397 grad(E)=35.822 E(BOND)=3548.370 E(ANGL)=3180.561 | | E(DIHE)=2598.669 E(IMPR)=300.029 E(VDW )=221.435 E(ELEC)=-23937.141 | | E(HARM)=0.000 E(CDIH)=18.396 E(NCS )=0.000 E(NOE )=145.284 | | 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)=-2994.950 E(kin)=11052.878 temperature=499.534 | | Etotal =-14047.828 grad(E)=35.622 E(BOND)=3534.214 E(ANGL)=3166.330 | | E(DIHE)=2624.421 E(IMPR)=295.822 E(VDW )=291.940 E(ELEC)=-24121.127 | | E(HARM)=0.000 E(CDIH)=28.055 E(NCS )=0.000 E(NOE )=132.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.576 E(kin)=51.382 temperature=2.322 | | Etotal =66.332 grad(E)=0.282 E(BOND)=35.414 E(ANGL)=49.963 | | E(DIHE)=12.316 E(IMPR)=10.873 E(VDW )=37.433 E(ELEC)=76.564 | | E(HARM)=0.000 E(CDIH)=5.842 E(NCS )=0.000 E(NOE )=10.493 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-2502.940 E(kin)=11071.159 temperature=500.360 | | Etotal =-13574.099 grad(E)=35.740 E(BOND)=3567.429 E(ANGL)=3240.379 | | E(DIHE)=2676.400 E(IMPR)=315.994 E(VDW )=436.881 E(ELEC)=-23965.905 | | E(HARM)=0.000 E(CDIH)=29.346 E(NCS )=0.000 E(NOE )=125.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=685.418 E(kin)=65.698 temperature=2.969 | | Etotal =679.937 grad(E)=0.560 E(BOND)=103.983 E(ANGL)=62.716 | | E(DIHE)=93.291 E(IMPR)=16.870 E(VDW )=146.917 E(ELEC)=426.973 | | E(HARM)=0.000 E(CDIH)=6.507 E(NCS )=0.000 E(NOE )=13.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2888.441 E(kin)=11096.149 temperature=501.490 | | Etotal =-13984.589 grad(E)=35.733 E(BOND)=3503.468 E(ANGL)=3263.744 | | E(DIHE)=2616.779 E(IMPR)=298.894 E(VDW )=177.245 E(ELEC)=-24005.471 | | E(HARM)=0.000 E(CDIH)=35.447 E(NCS )=0.000 E(NOE )=125.303 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2852.473 E(kin)=11060.616 temperature=499.884 | | Etotal =-13913.089 grad(E)=35.701 E(BOND)=3534.761 E(ANGL)=3207.003 | | E(DIHE)=2616.838 E(IMPR)=302.244 E(VDW )=201.734 E(ELEC)=-23926.904 | | E(HARM)=0.000 E(CDIH)=27.062 E(NCS )=0.000 E(NOE )=124.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.249 E(kin)=58.063 temperature=2.624 | | Etotal =60.803 grad(E)=0.227 E(BOND)=48.003 E(ANGL)=37.616 | | E(DIHE)=9.832 E(IMPR)=7.872 E(VDW )=29.654 E(ELEC)=32.548 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=12.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2512.387 E(kin)=11070.874 temperature=500.347 | | Etotal =-13583.261 grad(E)=35.739 E(BOND)=3566.546 E(ANGL)=3239.477 | | E(DIHE)=2674.790 E(IMPR)=315.622 E(VDW )=430.525 E(ELEC)=-23964.851 | | E(HARM)=0.000 E(CDIH)=29.284 E(NCS )=0.000 E(NOE )=125.345 | | 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 1850 steps ----------------------- | E(kin)+E(total)=678.487 E(kin)=65.526 temperature=2.961 | | Etotal =673.009 grad(E)=0.554 E(BOND)=103.008 E(ANGL)=62.406 | | E(DIHE)=92.542 E(IMPR)=16.839 E(VDW )=149.930 E(ELEC)=421.245 | | E(HARM)=0.000 E(CDIH)=6.478 E(NCS )=0.000 E(NOE )=13.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 946459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 946530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 947321 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2821.660 E(kin)=11053.370 temperature=499.556 | | Etotal =-13875.030 grad(E)=35.613 E(BOND)=3540.364 E(ANGL)=3277.116 | | E(DIHE)=2618.694 E(IMPR)=305.078 E(VDW )=225.113 E(ELEC)=-24000.115 | | E(HARM)=0.000 E(CDIH)=36.914 E(NCS )=0.000 E(NOE )=121.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2908.297 E(kin)=11053.137 temperature=499.546 | | Etotal =-13961.433 grad(E)=35.580 E(BOND)=3520.612 E(ANGL)=3262.240 | | E(DIHE)=2607.059 E(IMPR)=299.874 E(VDW )=221.339 E(ELEC)=-24031.015 | | E(HARM)=0.000 E(CDIH)=29.412 E(NCS )=0.000 E(NOE )=129.046 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.918 E(kin)=52.361 temperature=2.366 | | Etotal =65.029 grad(E)=0.186 E(BOND)=49.424 E(ANGL)=52.691 | | E(DIHE)=9.154 E(IMPR)=8.080 E(VDW )=26.777 E(ELEC)=42.541 | | E(HARM)=0.000 E(CDIH)=4.852 E(NCS )=0.000 E(NOE )=10.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2522.805 E(kin)=11070.407 temperature=500.326 | | Etotal =-13593.213 grad(E)=35.735 E(BOND)=3565.337 E(ANGL)=3240.076 | | E(DIHE)=2673.007 E(IMPR)=315.208 E(VDW )=425.021 E(ELEC)=-23966.592 | | E(HARM)=0.000 E(CDIH)=29.288 E(NCS )=0.000 E(NOE )=125.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=672.510 E(kin)=65.275 temperature=2.950 | | Etotal =666.931 grad(E)=0.548 E(BOND)=102.224 E(ANGL)=62.277 | | E(DIHE)=91.969 E(IMPR)=16.857 E(VDW )=151.748 E(ELEC)=415.858 | | E(HARM)=0.000 E(CDIH)=6.441 E(NCS )=0.000 E(NOE )=13.797 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 947833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 948572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2868.007 E(kin)=11064.368 temperature=500.053 | | Etotal =-13932.375 grad(E)=35.659 E(BOND)=3547.451 E(ANGL)=3214.703 | | E(DIHE)=2619.178 E(IMPR)=308.921 E(VDW )=180.771 E(ELEC)=-23977.888 | | E(HARM)=0.000 E(CDIH)=30.597 E(NCS )=0.000 E(NOE )=143.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2849.918 E(kin)=11069.901 temperature=500.303 | | Etotal =-13919.819 grad(E)=35.638 E(BOND)=3525.060 E(ANGL)=3229.052 | | E(DIHE)=2625.140 E(IMPR)=309.178 E(VDW )=210.398 E(ELEC)=-23983.380 | | E(HARM)=0.000 E(CDIH)=26.623 E(NCS )=0.000 E(NOE )=138.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.315 E(kin)=51.486 temperature=2.327 | | Etotal =60.476 grad(E)=0.266 E(BOND)=43.999 E(ANGL)=44.012 | | E(DIHE)=6.571 E(IMPR)=12.637 E(VDW )=39.391 E(ELEC)=41.912 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=14.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2531.193 E(kin)=11070.394 temperature=500.326 | | Etotal =-13601.587 grad(E)=35.732 E(BOND)=3564.304 E(ANGL)=3239.794 | | E(DIHE)=2671.780 E(IMPR)=315.053 E(VDW )=419.517 E(ELEC)=-23967.022 | | E(HARM)=0.000 E(CDIH)=29.219 E(NCS )=0.000 E(NOE )=125.768 | | 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 1950 steps ----------------------- | E(kin)+E(total)=665.866 E(kin)=64.958 temperature=2.936 | | Etotal =660.417 grad(E)=0.543 E(BOND)=101.351 E(ANGL)=61.900 | | E(DIHE)=91.103 E(IMPR)=16.790 E(VDW )=153.713 E(ELEC)=410.555 | | E(HARM)=0.000 E(CDIH)=6.424 E(NCS )=0.000 E(NOE )=13.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 948618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 949844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2823.077 E(kin)=11071.873 temperature=500.392 | | Etotal =-13894.950 grad(E)=35.657 E(BOND)=3592.612 E(ANGL)=3162.353 | | E(DIHE)=2608.824 E(IMPR)=288.296 E(VDW )=328.996 E(ELEC)=-24029.554 | | E(HARM)=0.000 E(CDIH)=33.112 E(NCS )=0.000 E(NOE )=120.412 | | 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)=-2860.754 E(kin)=11057.744 temperature=499.754 | | Etotal =-13918.497 grad(E)=35.672 E(BOND)=3529.459 E(ANGL)=3206.297 | | E(DIHE)=2617.046 E(IMPR)=304.080 E(VDW )=278.903 E(ELEC)=-24006.704 | | E(HARM)=0.000 E(CDIH)=28.066 E(NCS )=0.000 E(NOE )=124.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.640 E(kin)=40.211 temperature=1.817 | | Etotal =45.777 grad(E)=0.195 E(BOND)=30.968 E(ANGL)=34.665 | | E(DIHE)=10.098 E(IMPR)=8.714 E(VDW )=30.685 E(ELEC)=33.052 | | E(HARM)=0.000 E(CDIH)=5.617 E(NCS )=0.000 E(NOE )=10.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2539.432 E(kin)=11070.078 temperature=500.311 | | Etotal =-13609.510 grad(E)=35.731 E(BOND)=3563.433 E(ANGL)=3238.956 | | E(DIHE)=2670.412 E(IMPR)=314.779 E(VDW )=416.002 E(ELEC)=-23968.014 | | E(HARM)=0.000 E(CDIH)=29.190 E(NCS )=0.000 E(NOE )=125.732 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=659.508 E(kin)=64.486 temperature=2.914 | | Etotal =654.024 grad(E)=0.537 E(BOND)=100.343 E(ANGL)=61.589 | | E(DIHE)=90.376 E(IMPR)=16.724 E(VDW )=153.436 E(ELEC)=405.472 | | E(HARM)=0.000 E(CDIH)=6.407 E(NCS )=0.000 E(NOE )=13.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 7423 SELRPN: 0 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.02414 -0.01664 0.00040 ang. mom. [amu A/ps] : 26460.25308 -40738.40020 89186.06755 kin. ener. [Kcal/mol] : 0.38119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 20947 exclusions, 7575 interactions(1-4) and 13372 GB exclusions NBONDS: found 950393 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)=-773.380 E(kin)=11255.563 temperature=508.694 | | Etotal =-12028.943 grad(E)=35.110 E(BOND)=3518.079 E(ANGL)=3248.358 | | E(DIHE)=4348.040 E(IMPR)=403.615 E(VDW )=328.996 E(ELEC)=-24029.554 | | E(HARM)=0.000 E(CDIH)=33.112 E(NCS )=0.000 E(NOE )=120.412 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 950481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 950882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1234.192 E(kin)=11144.084 temperature=503.656 | | Etotal =-12378.276 grad(E)=35.043 E(BOND)=3571.499 E(ANGL)=3200.464 | | E(DIHE)=4104.906 E(IMPR)=336.353 E(VDW )=171.535 E(ELEC)=-23926.698 | | E(HARM)=0.000 E(CDIH)=18.423 E(NCS )=0.000 E(NOE )=145.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1019.298 E(kin)=11117.864 temperature=502.471 | | Etotal =-12137.162 grad(E)=35.926 E(BOND)=3633.235 E(ANGL)=3248.728 | | E(DIHE)=4183.151 E(IMPR)=370.749 E(VDW )=235.167 E(ELEC)=-23964.281 | | E(HARM)=0.000 E(CDIH)=31.832 E(NCS )=0.000 E(NOE )=124.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=172.116 E(kin)=79.766 temperature=3.605 | | Etotal =180.857 grad(E)=0.389 E(BOND)=70.199 E(ANGL)=56.507 | | E(DIHE)=68.479 E(IMPR)=19.838 E(VDW )=67.702 E(ELEC)=43.394 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=11.243 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 951121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 951601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1348.159 E(kin)=11146.940 temperature=503.785 | | Etotal =-12495.098 grad(E)=35.359 E(BOND)=3662.466 E(ANGL)=3202.759 | | E(DIHE)=4102.365 E(IMPR)=352.497 E(VDW )=175.574 E(ELEC)=-24169.386 | | E(HARM)=0.000 E(CDIH)=26.918 E(NCS )=0.000 E(NOE )=151.708 | | 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)=-1291.196 E(kin)=11080.301 temperature=500.773 | | Etotal =-12371.497 grad(E)=35.637 E(BOND)=3579.063 E(ANGL)=3214.726 | | E(DIHE)=4109.541 E(IMPR)=356.960 E(VDW )=212.233 E(ELEC)=-24022.633 | | E(HARM)=0.000 E(CDIH)=30.156 E(NCS )=0.000 E(NOE )=148.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.500 E(kin)=70.315 temperature=3.178 | | Etotal =89.303 grad(E)=0.402 E(BOND)=53.064 E(ANGL)=58.505 | | E(DIHE)=10.386 E(IMPR)=9.269 E(VDW )=49.152 E(ELEC)=106.525 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=14.039 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1155.247 E(kin)=11099.082 temperature=501.622 | | Etotal =-12254.330 grad(E)=35.781 E(BOND)=3606.149 E(ANGL)=3231.727 | | E(DIHE)=4146.346 E(IMPR)=363.854 E(VDW )=223.700 E(ELEC)=-23993.457 | | E(HARM)=0.000 E(CDIH)=30.994 E(NCS )=0.000 E(NOE )=136.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=186.492 E(kin)=77.499 temperature=3.503 | | Etotal =184.582 grad(E)=0.421 E(BOND)=67.864 E(ANGL)=59.975 | | E(DIHE)=61.263 E(IMPR)=16.949 E(VDW )=60.260 E(ELEC)=86.409 | | E(HARM)=0.000 E(CDIH)=6.238 E(NCS )=0.000 E(NOE )=17.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 951749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1381.896 E(kin)=11108.382 temperature=502.042 | | Etotal =-12490.278 grad(E)=35.591 E(BOND)=3649.836 E(ANGL)=3162.369 | | E(DIHE)=4118.387 E(IMPR)=367.034 E(VDW )=373.066 E(ELEC)=-24314.617 | | E(HARM)=0.000 E(CDIH)=35.581 E(NCS )=0.000 E(NOE )=118.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1379.458 E(kin)=11066.556 temperature=500.152 | | Etotal =-12446.014 grad(E)=35.603 E(BOND)=3570.512 E(ANGL)=3245.464 | | E(DIHE)=4111.774 E(IMPR)=358.495 E(VDW )=283.664 E(ELEC)=-24181.884 | | E(HARM)=0.000 E(CDIH)=28.957 E(NCS )=0.000 E(NOE )=137.003 | | 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)=29.361 E(kin)=70.417 temperature=3.182 | | Etotal =70.776 grad(E)=0.249 E(BOND)=61.632 E(ANGL)=52.260 | | E(DIHE)=22.188 E(IMPR)=8.885 E(VDW )=57.768 E(ELEC)=56.387 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=11.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1229.984 E(kin)=11088.240 temperature=501.132 | | Etotal =-12318.225 grad(E)=35.722 E(BOND)=3594.270 E(ANGL)=3236.306 | | E(DIHE)=4134.822 E(IMPR)=362.068 E(VDW )=243.688 E(ELEC)=-24056.266 | | E(HARM)=0.000 E(CDIH)=30.315 E(NCS )=0.000 E(NOE )=136.573 | | 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 150 steps ----------------------- | E(kin)+E(total)=186.131 E(kin)=76.760 temperature=3.469 | | Etotal =180.412 grad(E)=0.382 E(BOND)=67.961 E(ANGL)=57.881 | | E(DIHE)=54.146 E(IMPR)=14.973 E(VDW )=65.820 E(ELEC)=118.014 | | E(HARM)=0.000 E(CDIH)=5.807 E(NCS )=0.000 E(NOE )=15.706 | | 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 952612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1284.610 E(kin)=11106.923 temperature=501.977 | | Etotal =-12391.533 grad(E)=35.462 E(BOND)=3547.273 E(ANGL)=3219.678 | | E(DIHE)=4094.163 E(IMPR)=347.258 E(VDW )=375.826 E(ELEC)=-24129.572 | | E(HARM)=0.000 E(CDIH)=38.558 E(NCS )=0.000 E(NOE )=115.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1354.964 E(kin)=11051.096 temperature=499.453 | | Etotal =-12406.060 grad(E)=35.663 E(BOND)=3583.960 E(ANGL)=3223.304 | | E(DIHE)=4121.461 E(IMPR)=348.147 E(VDW )=345.691 E(ELEC)=-24183.463 | | E(HARM)=0.000 E(CDIH)=28.967 E(NCS )=0.000 E(NOE )=125.873 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.847 E(kin)=59.503 temperature=2.689 | | Etotal =67.193 grad(E)=0.214 E(BOND)=55.017 E(ANGL)=50.048 | | E(DIHE)=11.836 E(IMPR)=9.697 E(VDW )=26.116 E(ELEC)=51.855 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=11.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1261.229 E(kin)=11078.954 temperature=500.712 | | Etotal =-12340.183 grad(E)=35.707 E(BOND)=3591.693 E(ANGL)=3233.055 | | E(DIHE)=4131.482 E(IMPR)=358.588 E(VDW )=269.189 E(ELEC)=-24088.065 | | E(HARM)=0.000 E(CDIH)=29.978 E(NCS )=0.000 E(NOE )=133.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.734 E(kin)=74.585 temperature=3.371 | | Etotal =164.276 grad(E)=0.349 E(BOND)=65.121 E(ANGL)=56.308 | | E(DIHE)=47.617 E(IMPR)=15.100 E(VDW )=73.284 E(ELEC)=118.959 | | E(HARM)=0.000 E(CDIH)=6.232 E(NCS )=0.000 E(NOE )=15.414 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.00200 0.06603 0.01052 ang. mom. [amu A/ps] : -10738.04424 150129.21250-197433.25213 kin. ener. [Kcal/mol] : 1.98449 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-1734.754 E(kin)=10502.030 temperature=474.638 | | Etotal =-12236.784 grad(E)=34.910 E(BOND)=3474.155 E(ANGL)=3308.642 | | E(DIHE)=4094.163 E(IMPR)=486.161 E(VDW )=375.826 E(ELEC)=-24129.572 | | E(HARM)=0.000 E(CDIH)=38.558 E(NCS )=0.000 E(NOE )=115.283 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 953489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2112.646 E(kin)=10570.757 temperature=477.745 | | Etotal =-12683.403 grad(E)=34.836 E(BOND)=3467.089 E(ANGL)=3094.414 | | E(DIHE)=4071.445 E(IMPR)=428.822 E(VDW )=301.929 E(ELEC)=-24188.355 | | E(HARM)=0.000 E(CDIH)=26.335 E(NCS )=0.000 E(NOE )=114.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1994.942 E(kin)=10557.863 temperature=477.162 | | Etotal =-12552.805 grad(E)=35.285 E(BOND)=3467.031 E(ANGL)=3150.601 | | E(DIHE)=4100.995 E(IMPR)=432.959 E(VDW )=302.271 E(ELEC)=-24154.036 | | E(HARM)=0.000 E(CDIH)=25.605 E(NCS )=0.000 E(NOE )=121.770 | | 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 50 steps ----------------------- | E(kin)+E(total)=172.600 E(kin)=98.210 temperature=4.439 | | Etotal =170.984 grad(E)=0.377 E(BOND)=63.618 E(ANGL)=59.413 | | E(DIHE)=13.734 E(IMPR)=20.579 E(VDW )=61.685 E(ELEC)=41.836 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=6.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953259 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2346.090 E(kin)=10483.308 temperature=473.792 | | Etotal =-12829.398 grad(E)=35.147 E(BOND)=3449.118 E(ANGL)=3054.272 | | E(DIHE)=4110.487 E(IMPR)=414.576 E(VDW )=139.842 E(ELEC)=-24169.463 | | E(HARM)=0.000 E(CDIH)=37.472 E(NCS )=0.000 E(NOE )=134.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2255.245 E(kin)=10538.456 temperature=476.285 | | Etotal =-12793.701 grad(E)=35.085 E(BOND)=3429.831 E(ANGL)=3090.697 | | E(DIHE)=4095.359 E(IMPR)=414.145 E(VDW )=160.286 E(ELEC)=-24134.860 | | E(HARM)=0.000 E(CDIH)=28.723 E(NCS )=0.000 E(NOE )=122.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.168 E(kin)=52.874 temperature=2.390 | | Etotal =90.989 grad(E)=0.244 E(BOND)=49.968 E(ANGL)=31.040 | | E(DIHE)=16.324 E(IMPR)=12.355 E(VDW )=69.151 E(ELEC)=42.019 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=10.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2125.093 E(kin)=10548.160 temperature=476.723 | | Etotal =-12673.253 grad(E)=35.185 E(BOND)=3448.431 E(ANGL)=3120.649 | | E(DIHE)=4098.177 E(IMPR)=423.552 E(VDW )=231.278 E(ELEC)=-24144.448 | | E(HARM)=0.000 E(CDIH)=27.164 E(NCS )=0.000 E(NOE )=121.944 | | E(COUP)=0.000 E(CARB)=0.000 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)=189.002 E(kin)=79.465 temperature=3.591 | | Etotal =182.387 grad(E)=0.333 E(BOND)=60.149 E(ANGL)=56.070 | | E(DIHE)=15.345 E(IMPR)=19.405 E(VDW )=96.609 E(ELEC)=43.010 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=8.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2358.171 E(kin)=10544.476 temperature=476.557 | | Etotal =-12902.648 grad(E)=34.870 E(BOND)=3405.170 E(ANGL)=3052.818 | | E(DIHE)=4084.922 E(IMPR)=385.731 E(VDW )=265.712 E(ELEC)=-24242.562 | | E(HARM)=0.000 E(CDIH)=23.865 E(NCS )=0.000 E(NOE )=121.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2328.159 E(kin)=10512.846 temperature=475.127 | | Etotal =-12841.005 grad(E)=35.023 E(BOND)=3421.880 E(ANGL)=3067.842 | | E(DIHE)=4088.339 E(IMPR)=409.944 E(VDW )=263.145 E(ELEC)=-24257.036 | | E(HARM)=0.000 E(CDIH)=27.685 E(NCS )=0.000 E(NOE )=137.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.011 E(kin)=52.688 temperature=2.381 | | Etotal =61.848 grad(E)=0.145 E(BOND)=59.501 E(ANGL)=28.518 | | E(DIHE)=17.625 E(IMPR)=16.267 E(VDW )=72.100 E(ELEC)=93.634 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=12.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2192.782 E(kin)=10536.388 temperature=476.191 | | Etotal =-12729.170 grad(E)=35.131 E(BOND)=3439.581 E(ANGL)=3103.047 | | E(DIHE)=4094.898 E(IMPR)=419.016 E(VDW )=241.900 E(ELEC)=-24181.977 | | E(HARM)=0.000 E(CDIH)=27.338 E(NCS )=0.000 E(NOE )=127.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.990 E(kin)=73.568 temperature=3.325 | | Etotal =172.352 grad(E)=0.294 E(BOND)=61.227 E(ANGL)=54.650 | | E(DIHE)=16.794 E(IMPR)=19.504 E(VDW )=90.447 E(ELEC)=83.502 | | E(HARM)=0.000 E(CDIH)=5.405 E(NCS )=0.000 E(NOE )=12.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2426.143 E(kin)=10629.658 temperature=480.407 | | Etotal =-13055.801 grad(E)=34.425 E(BOND)=3251.086 E(ANGL)=3091.807 | | E(DIHE)=4120.324 E(IMPR)=423.007 E(VDW )=302.238 E(ELEC)=-24384.792 | | E(HARM)=0.000 E(CDIH)=30.081 E(NCS )=0.000 E(NOE )=110.447 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2381.789 E(kin)=10520.468 temperature=475.472 | | Etotal =-12902.257 grad(E)=34.858 E(BOND)=3402.198 E(ANGL)=3095.833 | | E(DIHE)=4102.138 E(IMPR)=411.790 E(VDW )=342.209 E(ELEC)=-24411.824 | | E(HARM)=0.000 E(CDIH)=23.564 E(NCS )=0.000 E(NOE )=131.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.469 E(kin)=46.220 temperature=2.089 | | Etotal =55.139 grad(E)=0.227 E(BOND)=62.734 E(ANGL)=31.991 | | E(DIHE)=20.037 E(IMPR)=9.909 E(VDW )=45.172 E(ELEC)=82.111 | | E(HARM)=0.000 E(CDIH)=6.552 E(NCS )=0.000 E(NOE )=10.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2240.034 E(kin)=10532.408 temperature=476.011 | | Etotal =-12772.442 grad(E)=35.063 E(BOND)=3430.235 E(ANGL)=3101.243 | | E(DIHE)=4096.708 E(IMPR)=417.209 E(VDW )=266.977 E(ELEC)=-24239.439 | | E(HARM)=0.000 E(CDIH)=26.394 E(NCS )=0.000 E(NOE )=128.230 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.779 E(kin)=68.123 temperature=3.079 | | Etotal =169.282 grad(E)=0.303 E(BOND)=63.698 E(ANGL)=50.056 | | E(DIHE)=17.937 E(IMPR)=17.878 E(VDW )=92.370 E(ELEC)=129.694 | | E(HARM)=0.000 E(CDIH)=5.943 E(NCS )=0.000 E(NOE )=12.168 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.04547 -0.01162 -0.01051 ang. mom. [amu A/ps] : 168637.10836 4119.03639-240990.63334 kin. ener. [Kcal/mol] : 1.02602 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-2847.575 E(kin)=10019.260 temperature=452.820 | | Etotal =-12866.835 grad(E)=33.977 E(BOND)=3183.971 E(ANGL)=3178.685 | | E(DIHE)=4120.324 E(IMPR)=592.210 E(VDW )=302.238 E(ELEC)=-24384.792 | | E(HARM)=0.000 E(CDIH)=30.081 E(NCS )=0.000 E(NOE )=110.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 954133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3414.399 E(kin)=10105.487 temperature=456.717 | | Etotal =-13519.886 grad(E)=33.536 E(BOND)=3181.510 E(ANGL)=2907.792 | | E(DIHE)=4107.063 E(IMPR)=417.137 E(VDW )=342.437 E(ELEC)=-24633.074 | | E(HARM)=0.000 E(CDIH)=24.087 E(NCS )=0.000 E(NOE )=133.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3211.528 E(kin)=10029.175 temperature=453.268 | | Etotal =-13240.703 grad(E)=34.059 E(BOND)=3289.248 E(ANGL)=3003.425 | | E(DIHE)=4090.960 E(IMPR)=491.125 E(VDW )=304.666 E(ELEC)=-24568.116 | | E(HARM)=0.000 E(CDIH)=25.062 E(NCS )=0.000 E(NOE )=122.928 | | 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 50 steps ----------------------- | E(kin)+E(total)=184.731 E(kin)=81.318 temperature=3.675 | | Etotal =166.939 grad(E)=0.301 E(BOND)=77.190 E(ANGL)=70.541 | | E(DIHE)=18.155 E(IMPR)=45.128 E(VDW )=22.815 E(ELEC)=80.051 | | E(HARM)=0.000 E(CDIH)=5.270 E(NCS )=0.000 E(NOE )=9.334 | | 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 952914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 952745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3504.808 E(kin)=9988.896 temperature=451.447 | | Etotal =-13493.704 grad(E)=33.737 E(BOND)=3259.878 E(ANGL)=2899.735 | | E(DIHE)=4098.454 E(IMPR)=455.482 E(VDW )=268.741 E(ELEC)=-24638.586 | | E(HARM)=0.000 E(CDIH)=20.084 E(NCS )=0.000 E(NOE )=142.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3438.467 E(kin)=9965.617 temperature=450.395 | | Etotal =-13404.084 grad(E)=33.837 E(BOND)=3259.575 E(ANGL)=2943.069 | | E(DIHE)=4100.606 E(IMPR)=437.904 E(VDW )=346.753 E(ELEC)=-24646.869 | | E(HARM)=0.000 E(CDIH)=22.393 E(NCS )=0.000 E(NOE )=132.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.324 E(kin)=69.413 temperature=3.137 | | Etotal =77.092 grad(E)=0.285 E(BOND)=61.918 E(ANGL)=44.890 | | E(DIHE)=10.566 E(IMPR)=16.051 E(VDW )=39.613 E(ELEC)=50.088 | | E(HARM)=0.000 E(CDIH)=5.347 E(NCS )=0.000 E(NOE )=8.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3324.998 E(kin)=9997.396 temperature=451.832 | | Etotal =-13322.393 grad(E)=33.948 E(BOND)=3274.411 E(ANGL)=2973.247 | | E(DIHE)=4095.783 E(IMPR)=464.515 E(VDW )=325.710 E(ELEC)=-24607.492 | | E(HARM)=0.000 E(CDIH)=23.727 E(NCS )=0.000 E(NOE )=127.706 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.624 E(kin)=82.008 temperature=3.706 | | Etotal =153.556 grad(E)=0.314 E(BOND)=71.528 E(ANGL)=66.380 | | E(DIHE)=15.617 E(IMPR)=43.072 E(VDW )=38.571 E(ELEC)=77.517 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=10.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 953193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 953455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3630.802 E(kin)=10003.035 temperature=452.086 | | Etotal =-13633.836 grad(E)=33.573 E(BOND)=3157.925 E(ANGL)=3008.555 | | E(DIHE)=4111.061 E(IMPR)=418.284 E(VDW )=337.499 E(ELEC)=-24806.404 | | E(HARM)=0.000 E(CDIH)=12.048 E(NCS )=0.000 E(NOE )=127.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3573.985 E(kin)=9973.634 temperature=450.758 | | Etotal =-13547.619 grad(E)=33.716 E(BOND)=3239.598 E(ANGL)=2936.775 | | E(DIHE)=4109.083 E(IMPR)=458.604 E(VDW )=294.522 E(ELEC)=-24743.197 | | E(HARM)=0.000 E(CDIH)=24.556 E(NCS )=0.000 E(NOE )=132.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.941 E(kin)=56.317 temperature=2.545 | | Etotal =58.840 grad(E)=0.180 E(BOND)=48.021 E(ANGL)=49.405 | | E(DIHE)=12.347 E(IMPR)=16.728 E(VDW )=22.626 E(ELEC)=68.081 | | E(HARM)=0.000 E(CDIH)=6.863 E(NCS )=0.000 E(NOE )=11.493 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3407.994 E(kin)=9989.475 temperature=451.474 | | Etotal =-13397.469 grad(E)=33.871 E(BOND)=3262.807 E(ANGL)=2961.090 | | E(DIHE)=4100.216 E(IMPR)=462.545 E(VDW )=315.314 E(ELEC)=-24652.727 | | E(HARM)=0.000 E(CDIH)=24.004 E(NCS )=0.000 E(NOE )=129.284 | | 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 150 steps ----------------------- | E(kin)+E(total)=185.539 E(kin)=75.274 temperature=3.402 | | Etotal =167.768 grad(E)=0.297 E(BOND)=66.699 E(ANGL)=63.614 | | E(DIHE)=15.897 E(IMPR)=36.577 E(VDW )=37.130 E(ELEC)=98.201 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=10.821 | | 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 953724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 954804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955724 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3607.848 E(kin)=9942.313 temperature=449.342 | | Etotal =-13550.161 grad(E)=33.859 E(BOND)=3219.985 E(ANGL)=3012.820 | | E(DIHE)=4091.208 E(IMPR)=435.627 E(VDW )=185.272 E(ELEC)=-24647.303 | | E(HARM)=0.000 E(CDIH)=27.511 E(NCS )=0.000 E(NOE )=124.719 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3664.132 E(kin)=9952.644 temperature=449.809 | | Etotal =-13616.776 grad(E)=33.631 E(BOND)=3230.138 E(ANGL)=2937.619 | | E(DIHE)=4106.111 E(IMPR)=427.184 E(VDW )=275.495 E(ELEC)=-24758.729 | | E(HARM)=0.000 E(CDIH)=22.652 E(NCS )=0.000 E(NOE )=142.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.551 E(kin)=44.776 temperature=2.024 | | Etotal =54.592 grad(E)=0.117 E(BOND)=46.624 E(ANGL)=39.642 | | E(DIHE)=17.982 E(IMPR)=14.293 E(VDW )=38.573 E(ELEC)=58.655 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=6.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3472.028 E(kin)=9980.267 temperature=451.057 | | Etotal =-13452.295 grad(E)=33.811 E(BOND)=3254.640 E(ANGL)=2955.222 | | E(DIHE)=4101.690 E(IMPR)=453.705 E(VDW )=305.359 E(ELEC)=-24679.228 | | E(HARM)=0.000 E(CDIH)=23.666 E(NCS )=0.000 E(NOE )=132.651 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=195.920 E(kin)=70.748 temperature=3.197 | | Etotal =175.706 grad(E)=0.284 E(BOND)=63.876 E(ANGL)=59.424 | | E(DIHE)=16.640 E(IMPR)=35.901 E(VDW )=41.270 E(ELEC)=100.992 | | E(HARM)=0.000 E(CDIH)=5.721 E(NCS )=0.000 E(NOE )=11.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.00236 -0.00703 0.03566 ang. mom. [amu A/ps] : 181977.66760 -75897.05106-401606.76310 kin. ener. [Kcal/mol] : 0.58838 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-4013.905 E(kin)=9341.585 temperature=422.192 | | Etotal =-13355.490 grad(E)=33.496 E(BOND)=3154.392 E(ANGL)=3098.832 | | E(DIHE)=4091.208 E(IMPR)=609.877 E(VDW )=185.272 E(ELEC)=-24647.303 | | E(HARM)=0.000 E(CDIH)=27.511 E(NCS )=0.000 E(NOE )=124.719 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 955800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 955568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4622.960 E(kin)=9511.125 temperature=429.855 | | Etotal =-14134.086 grad(E)=32.438 E(BOND)=3016.569 E(ANGL)=2811.002 | | E(DIHE)=4073.482 E(IMPR)=496.305 E(VDW )=337.321 E(ELEC)=-25012.164 | | E(HARM)=0.000 E(CDIH)=18.843 E(NCS )=0.000 E(NOE )=124.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4366.528 E(kin)=9481.573 temperature=428.519 | | Etotal =-13848.102 grad(E)=32.923 E(BOND)=3133.454 E(ANGL)=2862.393 | | E(DIHE)=4075.172 E(IMPR)=505.291 E(VDW )=252.129 E(ELEC)=-24831.168 | | E(HARM)=0.000 E(CDIH)=20.433 E(NCS )=0.000 E(NOE )=134.195 | | 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)=220.639 E(kin)=71.663 temperature=3.239 | | Etotal =212.159 grad(E)=0.342 E(BOND)=66.135 E(ANGL)=74.498 | | E(DIHE)=11.513 E(IMPR)=42.116 E(VDW )=59.182 E(ELEC)=124.727 | | E(HARM)=0.000 E(CDIH)=6.287 E(NCS )=0.000 E(NOE )=7.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 955891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 956620 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4709.594 E(kin)=9372.046 temperature=423.569 | | Etotal =-14081.640 grad(E)=32.599 E(BOND)=3097.239 E(ANGL)=2821.120 | | E(DIHE)=4063.847 E(IMPR)=502.764 E(VDW )=388.667 E(ELEC)=-25117.148 | | E(HARM)=0.000 E(CDIH)=26.190 E(NCS )=0.000 E(NOE )=135.680 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4653.872 E(kin)=9411.928 temperature=425.371 | | Etotal =-14065.800 grad(E)=32.692 E(BOND)=3110.506 E(ANGL)=2782.671 | | E(DIHE)=4086.724 E(IMPR)=494.541 E(VDW )=433.202 E(ELEC)=-25128.625 | | E(HARM)=0.000 E(CDIH)=22.311 E(NCS )=0.000 E(NOE )=132.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.657 E(kin)=48.817 temperature=2.206 | | Etotal =57.166 grad(E)=0.232 E(BOND)=51.792 E(ANGL)=36.466 | | E(DIHE)=15.344 E(IMPR)=11.015 E(VDW )=33.785 E(ELEC)=52.423 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=9.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4510.200 E(kin)=9446.751 temperature=426.945 | | Etotal =-13956.951 grad(E)=32.807 E(BOND)=3121.980 E(ANGL)=2822.532 | | E(DIHE)=4080.948 E(IMPR)=499.916 E(VDW )=342.665 E(ELEC)=-24979.897 | | E(HARM)=0.000 E(CDIH)=21.372 E(NCS )=0.000 E(NOE )=133.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.990 E(kin)=70.512 temperature=3.187 | | Etotal =189.705 grad(E)=0.314 E(BOND)=60.496 E(ANGL)=70.914 | | E(DIHE)=14.743 E(IMPR)=31.248 E(VDW )=102.562 E(ELEC)=176.841 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=8.637 | | 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 957019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 957699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4687.702 E(kin)=9477.453 temperature=428.333 | | Etotal =-14165.155 grad(E)=32.520 E(BOND)=3060.060 E(ANGL)=2731.346 | | E(DIHE)=4104.193 E(IMPR)=491.285 E(VDW )=336.635 E(ELEC)=-25032.667 | | E(HARM)=0.000 E(CDIH)=24.580 E(NCS )=0.000 E(NOE )=119.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4675.385 E(kin)=9402.084 temperature=424.926 | | Etotal =-14077.468 grad(E)=32.712 E(BOND)=3114.948 E(ANGL)=2796.605 | | E(DIHE)=4085.844 E(IMPR)=476.111 E(VDW )=381.111 E(ELEC)=-25091.895 | | E(HARM)=0.000 E(CDIH)=23.027 E(NCS )=0.000 E(NOE )=136.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.085 E(kin)=56.701 temperature=2.563 | | Etotal =63.776 grad(E)=0.206 E(BOND)=63.392 E(ANGL)=48.057 | | E(DIHE)=13.756 E(IMPR)=14.643 E(VDW )=18.524 E(ELEC)=53.525 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=8.083 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4565.262 E(kin)=9431.862 temperature=426.272 | | Etotal =-13997.123 grad(E)=32.776 E(BOND)=3119.636 E(ANGL)=2813.890 | | E(DIHE)=4082.580 E(IMPR)=491.981 E(VDW )=355.481 E(ELEC)=-25017.229 | | E(HARM)=0.000 E(CDIH)=21.924 E(NCS )=0.000 E(NOE )=134.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.808 E(kin)=69.496 temperature=3.141 | | Etotal =169.042 grad(E)=0.286 E(BOND)=61.566 E(ANGL)=65.358 | | E(DIHE)=14.605 E(IMPR)=29.126 E(VDW )=86.345 E(ELEC)=156.815 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=8.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 958237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959075 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4878.034 E(kin)=9400.046 temperature=424.834 | | Etotal =-14278.080 grad(E)=32.529 E(BOND)=3088.317 E(ANGL)=2819.500 | | E(DIHE)=4086.323 E(IMPR)=479.971 E(VDW )=444.614 E(ELEC)=-25342.849 | | E(HARM)=0.000 E(CDIH)=22.496 E(NCS )=0.000 E(NOE )=123.547 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4803.813 E(kin)=9426.127 temperature=426.013 | | Etotal =-14229.940 grad(E)=32.590 E(BOND)=3091.495 E(ANGL)=2804.075 | | E(DIHE)=4105.091 E(IMPR)=493.702 E(VDW )=371.256 E(ELEC)=-25242.693 | | E(HARM)=0.000 E(CDIH)=21.547 E(NCS )=0.000 E(NOE )=125.587 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.902 E(kin)=42.930 temperature=1.940 | | Etotal =53.736 grad(E)=0.172 E(BOND)=47.553 E(ANGL)=44.184 | | E(DIHE)=15.514 E(IMPR)=10.505 E(VDW )=37.819 E(ELEC)=76.028 | | E(HARM)=0.000 E(CDIH)=5.929 E(NCS )=0.000 E(NOE )=10.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4624.899 E(kin)=9430.428 temperature=426.207 | | Etotal =-14055.327 grad(E)=32.729 E(BOND)=3112.601 E(ANGL)=2811.436 | | E(DIHE)=4088.208 E(IMPR)=492.411 E(VDW )=359.424 E(ELEC)=-25073.595 | | E(HARM)=0.000 E(CDIH)=21.830 E(NCS )=0.000 E(NOE )=132.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.069 E(kin)=63.947 temperature=2.890 | | Etotal =179.768 grad(E)=0.274 E(BOND)=59.637 E(ANGL)=60.909 | | E(DIHE)=17.753 E(IMPR)=25.776 E(VDW )=77.433 E(ELEC)=171.521 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=9.958 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.05481 -0.01560 0.00868 ang. mom. [amu A/ps] : -75762.99685-213432.94819-337714.01354 kin. ener. [Kcal/mol] : 1.47382 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-5300.929 E(kin)=8763.062 temperature=396.046 | | Etotal =-14063.991 grad(E)=32.232 E(BOND)=3023.209 E(ANGL)=2906.709 | | E(DIHE)=4086.323 E(IMPR)=671.959 E(VDW )=444.614 E(ELEC)=-25342.849 | | E(HARM)=0.000 E(CDIH)=22.496 E(NCS )=0.000 E(NOE )=123.547 | | 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 958876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5826.799 E(kin)=8834.966 temperature=399.296 | | Etotal =-14661.765 grad(E)=31.751 E(BOND)=2960.030 E(ANGL)=2665.878 | | E(DIHE)=4129.892 E(IMPR)=483.850 E(VDW )=395.703 E(ELEC)=-25454.783 | | E(HARM)=0.000 E(CDIH)=21.240 E(NCS )=0.000 E(NOE )=136.425 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5621.169 E(kin)=8916.629 temperature=402.986 | | Etotal =-14537.798 grad(E)=31.644 E(BOND)=2977.171 E(ANGL)=2693.465 | | E(DIHE)=4114.653 E(IMPR)=572.378 E(VDW )=412.658 E(ELEC)=-25450.795 | | E(HARM)=0.000 E(CDIH)=20.195 E(NCS )=0.000 E(NOE )=122.477 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=176.403 E(kin)=62.660 temperature=2.832 | | Etotal =158.619 grad(E)=0.234 E(BOND)=50.232 E(ANGL)=59.637 | | E(DIHE)=13.314 E(IMPR)=46.172 E(VDW )=34.910 E(ELEC)=28.814 | | E(HARM)=0.000 E(CDIH)=4.610 E(NCS )=0.000 E(NOE )=9.927 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 958347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 958916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959019 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5931.501 E(kin)=8819.633 temperature=398.603 | | Etotal =-14751.134 grad(E)=31.399 E(BOND)=3027.180 E(ANGL)=2623.554 | | E(DIHE)=4074.928 E(IMPR)=526.172 E(VDW )=489.717 E(ELEC)=-25643.633 | | E(HARM)=0.000 E(CDIH)=19.377 E(NCS )=0.000 E(NOE )=131.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5856.885 E(kin)=8862.240 temperature=400.528 | | Etotal =-14719.125 grad(E)=31.440 E(BOND)=2956.429 E(ANGL)=2644.622 | | E(DIHE)=4089.377 E(IMPR)=506.944 E(VDW )=389.761 E(ELEC)=-25465.264 | | E(HARM)=0.000 E(CDIH)=19.771 E(NCS )=0.000 E(NOE )=139.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.269 E(kin)=43.424 temperature=1.963 | | Etotal =65.236 grad(E)=0.228 E(BOND)=53.150 E(ANGL)=34.218 | | E(DIHE)=18.361 E(IMPR)=19.170 E(VDW )=26.881 E(ELEC)=51.991 | | E(HARM)=0.000 E(CDIH)=5.105 E(NCS )=0.000 E(NOE )=13.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5739.027 E(kin)=8889.434 temperature=401.757 | | Etotal =-14628.461 grad(E)=31.542 E(BOND)=2966.800 E(ANGL)=2669.043 | | E(DIHE)=4102.015 E(IMPR)=539.661 E(VDW )=401.210 E(ELEC)=-25458.029 | | E(HARM)=0.000 E(CDIH)=19.983 E(NCS )=0.000 E(NOE )=130.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=174.440 E(kin)=60.378 temperature=2.729 | | Etotal =151.419 grad(E)=0.253 E(BOND)=52.741 E(ANGL)=54.407 | | E(DIHE)=20.419 E(IMPR)=48.167 E(VDW )=33.192 E(ELEC)=42.650 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=14.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 959186 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6064.801 E(kin)=8847.761 temperature=399.874 | | Etotal =-14912.562 grad(E)=31.427 E(BOND)=3003.473 E(ANGL)=2554.471 | | E(DIHE)=4084.448 E(IMPR)=568.405 E(VDW )=509.457 E(ELEC)=-25773.957 | | E(HARM)=0.000 E(CDIH)=27.500 E(NCS )=0.000 E(NOE )=113.640 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5991.294 E(kin)=8868.287 temperature=400.802 | | Etotal =-14859.582 grad(E)=31.376 E(BOND)=2963.594 E(ANGL)=2608.032 | | E(DIHE)=4097.024 E(IMPR)=526.469 E(VDW )=540.511 E(ELEC)=-25742.830 | | E(HARM)=0.000 E(CDIH)=21.557 E(NCS )=0.000 E(NOE )=126.061 | | 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)=46.263 E(kin)=37.887 temperature=1.712 | | Etotal =58.896 grad(E)=0.140 E(BOND)=33.839 E(ANGL)=46.451 | | E(DIHE)=15.093 E(IMPR)=19.392 E(VDW )=23.429 E(ELEC)=47.721 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=6.553 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5823.116 E(kin)=8882.385 temperature=401.439 | | Etotal =-14705.501 grad(E)=31.487 E(BOND)=2965.732 E(ANGL)=2648.706 | | E(DIHE)=4100.351 E(IMPR)=535.264 E(VDW )=447.644 E(ELEC)=-25552.963 | | E(HARM)=0.000 E(CDIH)=20.508 E(NCS )=0.000 E(NOE )=129.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=187.461 E(kin)=54.847 temperature=2.479 | | Etotal =168.261 grad(E)=0.235 E(BOND)=47.312 E(ANGL)=59.328 | | E(DIHE)=18.958 E(IMPR)=41.361 E(VDW )=72.316 E(ELEC)=141.409 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=12.514 | | 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 959656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 959922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 960591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6037.897 E(kin)=8865.304 temperature=400.667 | | Etotal =-14903.201 grad(E)=31.253 E(BOND)=2972.955 E(ANGL)=2587.122 | | E(DIHE)=4105.554 E(IMPR)=510.156 E(VDW )=553.911 E(ELEC)=-25794.535 | | E(HARM)=0.000 E(CDIH)=23.696 E(NCS )=0.000 E(NOE )=137.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6068.882 E(kin)=8846.433 temperature=399.814 | | Etotal =-14915.315 grad(E)=31.305 E(BOND)=2945.783 E(ANGL)=2622.782 | | E(DIHE)=4089.902 E(IMPR)=517.359 E(VDW )=524.840 E(ELEC)=-25761.108 | | E(HARM)=0.000 E(CDIH)=20.944 E(NCS )=0.000 E(NOE )=124.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.346 E(kin)=45.254 temperature=2.045 | | Etotal =46.253 grad(E)=0.190 E(BOND)=43.526 E(ANGL)=36.745 | | E(DIHE)=9.923 E(IMPR)=18.103 E(VDW )=28.623 E(ELEC)=45.654 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=14.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5884.558 E(kin)=8873.397 temperature=401.033 | | Etotal =-14757.955 grad(E)=31.441 E(BOND)=2960.744 E(ANGL)=2642.225 | | E(DIHE)=4097.739 E(IMPR)=530.787 E(VDW )=466.943 E(ELEC)=-25604.999 | | E(HARM)=0.000 E(CDIH)=20.617 E(NCS )=0.000 E(NOE )=127.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=194.269 E(kin)=54.868 temperature=2.480 | | Etotal =173.271 grad(E)=0.238 E(BOND)=47.192 E(ANGL)=55.708 | | E(DIHE)=17.738 E(IMPR)=37.750 E(VDW )=72.418 E(ELEC)=153.759 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=13.240 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.01260 -0.02236 0.02007 ang. mom. [amu A/ps] : -51245.12907 -47805.72095-227721.12097 kin. ener. [Kcal/mol] : 0.47088 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-6384.521 E(kin)=8297.094 temperature=374.987 | | Etotal =-14681.615 grad(E)=31.093 E(BOND)=2915.836 E(ANGL)=2661.763 | | E(DIHE)=4105.554 E(IMPR)=714.218 E(VDW )=553.911 E(ELEC)=-25794.535 | | E(HARM)=0.000 E(CDIH)=23.696 E(NCS )=0.000 E(NOE )=137.941 | | 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 961249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 961876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7049.066 E(kin)=8454.545 temperature=382.103 | | Etotal =-15503.612 grad(E)=30.128 E(BOND)=2826.822 E(ANGL)=2432.384 | | E(DIHE)=4073.945 E(IMPR)=533.570 E(VDW )=493.006 E(ELEC)=-26021.020 | | E(HARM)=0.000 E(CDIH)=19.702 E(NCS )=0.000 E(NOE )=137.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6756.646 E(kin)=8382.500 temperature=378.846 | | Etotal =-15139.146 grad(E)=30.493 E(BOND)=2857.349 E(ANGL)=2531.248 | | E(DIHE)=4098.440 E(IMPR)=564.476 E(VDW )=543.185 E(ELEC)=-25876.006 | | E(HARM)=0.000 E(CDIH)=18.583 E(NCS )=0.000 E(NOE )=123.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=199.268 E(kin)=47.969 temperature=2.168 | | Etotal =189.998 grad(E)=0.208 E(BOND)=53.273 E(ANGL)=58.828 | | E(DIHE)=10.332 E(IMPR)=37.591 E(VDW )=22.899 E(ELEC)=82.075 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=8.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 962041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 962955 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7234.176 E(kin)=8255.944 temperature=373.127 | | Etotal =-15490.119 grad(E)=30.135 E(BOND)=2859.331 E(ANGL)=2486.855 | | E(DIHE)=4091.450 E(IMPR)=530.117 E(VDW )=569.463 E(ELEC)=-26185.173 | | E(HARM)=0.000 E(CDIH)=17.283 E(NCS )=0.000 E(NOE )=140.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7193.739 E(kin)=8314.983 temperature=375.795 | | Etotal =-15508.722 grad(E)=30.096 E(BOND)=2812.153 E(ANGL)=2476.899 | | E(DIHE)=4098.019 E(IMPR)=520.925 E(VDW )=567.018 E(ELEC)=-26123.949 | | E(HARM)=0.000 E(CDIH)=18.111 E(NCS )=0.000 E(NOE )=122.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.056 E(kin)=36.644 temperature=1.656 | | Etotal =50.191 grad(E)=0.101 E(BOND)=46.059 E(ANGL)=26.824 | | E(DIHE)=9.917 E(IMPR)=10.172 E(VDW )=30.933 E(ELEC)=56.811 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=11.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6975.192 E(kin)=8348.742 temperature=377.321 | | Etotal =-15323.934 grad(E)=30.294 E(BOND)=2834.751 E(ANGL)=2504.074 | | E(DIHE)=4098.229 E(IMPR)=542.701 E(VDW )=555.102 E(ELEC)=-25999.977 | | E(HARM)=0.000 E(CDIH)=18.347 E(NCS )=0.000 E(NOE )=122.840 | | 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 100 steps ----------------------- | E(kin)+E(total)=262.826 E(kin)=54.420 temperature=2.460 | | Etotal =231.205 grad(E)=0.257 E(BOND)=54.684 E(ANGL)=53.184 | | E(DIHE)=10.129 E(IMPR)=35.106 E(VDW )=29.709 E(ELEC)=142.656 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=10.121 | | 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 963427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 964329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 965561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7195.711 E(kin)=8323.264 temperature=376.169 | | Etotal =-15518.975 grad(E)=30.140 E(BOND)=2852.087 E(ANGL)=2463.672 | | E(DIHE)=4112.218 E(IMPR)=491.377 E(VDW )=603.430 E(ELEC)=-26177.445 | | E(HARM)=0.000 E(CDIH)=7.546 E(NCS )=0.000 E(NOE )=128.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7154.289 E(kin)=8294.919 temperature=374.888 | | Etotal =-15449.207 grad(E)=30.105 E(BOND)=2803.923 E(ANGL)=2492.722 | | E(DIHE)=4096.536 E(IMPR)=514.278 E(VDW )=553.980 E(ELEC)=-26066.804 | | E(HARM)=0.000 E(CDIH)=18.784 E(NCS )=0.000 E(NOE )=137.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.680 E(kin)=48.026 temperature=2.171 | | Etotal =51.399 grad(E)=0.126 E(BOND)=56.709 E(ANGL)=25.449 | | E(DIHE)=7.403 E(IMPR)=15.197 E(VDW )=53.768 E(ELEC)=88.712 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=11.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7034.891 E(kin)=8330.801 temperature=376.510 | | Etotal =-15365.692 grad(E)=30.231 E(BOND)=2824.475 E(ANGL)=2500.290 | | E(DIHE)=4097.665 E(IMPR)=533.226 E(VDW )=554.728 E(ELEC)=-26022.253 | | E(HARM)=0.000 E(CDIH)=18.493 E(NCS )=0.000 E(NOE )=127.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=231.425 E(kin)=58.198 temperature=2.630 | | Etotal =200.013 grad(E)=0.239 E(BOND)=57.243 E(ANGL)=46.155 | | E(DIHE)=9.344 E(IMPR)=32.835 E(VDW )=39.400 E(ELEC)=131.083 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=12.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 965876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 966772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 967267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7372.367 E(kin)=8354.079 temperature=377.562 | | Etotal =-15726.446 grad(E)=29.782 E(BOND)=2744.392 E(ANGL)=2410.351 | | E(DIHE)=4106.852 E(IMPR)=524.087 E(VDW )=564.327 E(ELEC)=-26213.950 | | E(HARM)=0.000 E(CDIH)=13.052 E(NCS )=0.000 E(NOE )=124.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7272.821 E(kin)=8318.961 temperature=375.975 | | Etotal =-15591.782 grad(E)=30.029 E(BOND)=2788.079 E(ANGL)=2476.999 | | E(DIHE)=4116.156 E(IMPR)=510.197 E(VDW )=564.117 E(ELEC)=-26187.139 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=124.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.297 E(kin)=40.771 temperature=1.843 | | Etotal =64.245 grad(E)=0.112 E(BOND)=49.022 E(ANGL)=31.568 | | E(DIHE)=8.943 E(IMPR)=13.231 E(VDW )=29.012 E(ELEC)=76.520 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=4.612 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7094.374 E(kin)=8327.841 temperature=376.376 | | Etotal =-15422.214 grad(E)=30.181 E(BOND)=2815.376 E(ANGL)=2494.467 | | E(DIHE)=4102.288 E(IMPR)=527.469 E(VDW )=557.075 E(ELEC)=-26063.474 | | E(HARM)=0.000 E(CDIH)=17.608 E(NCS )=0.000 E(NOE )=126.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=226.486 E(kin)=54.608 temperature=2.468 | | Etotal =201.545 grad(E)=0.232 E(BOND)=57.504 E(ANGL)=44.142 | | E(DIHE)=12.231 E(IMPR)=30.851 E(VDW )=37.299 E(ELEC)=139.458 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=11.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.02108 -0.00258 0.01383 ang. mom. [amu A/ps] :-276993.81762 207178.91982 89175.20573 kin. ener. [Kcal/mol] : 0.28487 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-7859.160 E(kin)=7635.067 temperature=345.066 | | Etotal =-15494.228 grad(E)=29.733 E(BOND)=2693.857 E(ANGL)=2483.470 | | E(DIHE)=4106.852 E(IMPR)=733.722 E(VDW )=564.327 E(ELEC)=-26213.950 | | E(HARM)=0.000 E(CDIH)=13.052 E(NCS )=0.000 E(NOE )=124.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 967859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8278.035 E(kin)=7717.508 temperature=348.792 | | Etotal =-15995.544 grad(E)=29.161 E(BOND)=2708.708 E(ANGL)=2320.945 | | E(DIHE)=4106.051 E(IMPR)=525.100 E(VDW )=605.635 E(ELEC)=-26405.420 | | E(HARM)=0.000 E(CDIH)=15.612 E(NCS )=0.000 E(NOE )=127.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8144.286 E(kin)=7796.826 temperature=352.377 | | Etotal =-15941.113 grad(E)=29.232 E(BOND)=2702.222 E(ANGL)=2347.247 | | E(DIHE)=4107.952 E(IMPR)=537.559 E(VDW )=522.882 E(ELEC)=-26311.652 | | E(HARM)=0.000 E(CDIH)=14.169 E(NCS )=0.000 E(NOE )=138.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.199 E(kin)=66.664 temperature=3.013 | | Etotal =136.657 grad(E)=0.227 E(BOND)=41.769 E(ANGL)=33.583 | | E(DIHE)=4.650 E(IMPR)=47.474 E(VDW )=59.092 E(ELEC)=50.577 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=7.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 968738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 968935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8526.381 E(kin)=7772.079 temperature=351.259 | | Etotal =-16298.460 grad(E)=28.725 E(BOND)=2658.089 E(ANGL)=2294.032 | | E(DIHE)=4091.613 E(IMPR)=498.332 E(VDW )=700.610 E(ELEC)=-26703.438 | | E(HARM)=0.000 E(CDIH)=16.857 E(NCS )=0.000 E(NOE )=145.445 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8370.164 E(kin)=7775.156 temperature=351.398 | | Etotal =-16145.319 grad(E)=29.031 E(BOND)=2689.153 E(ANGL)=2300.054 | | E(DIHE)=4105.177 E(IMPR)=510.917 E(VDW )=614.674 E(ELEC)=-26516.381 | | E(HARM)=0.000 E(CDIH)=17.885 E(NCS )=0.000 E(NOE )=133.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.058 E(kin)=45.159 temperature=2.041 | | Etotal =107.193 grad(E)=0.221 E(BOND)=43.280 E(ANGL)=38.834 | | E(DIHE)=8.758 E(IMPR)=16.423 E(VDW )=31.896 E(ELEC)=81.770 | | E(HARM)=0.000 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=8.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8257.225 E(kin)=7785.991 temperature=351.887 | | Etotal =-16043.216 grad(E)=29.132 E(BOND)=2695.687 E(ANGL)=2323.651 | | E(DIHE)=4106.565 E(IMPR)=524.238 E(VDW )=568.778 E(ELEC)=-26414.017 | | E(HARM)=0.000 E(CDIH)=16.027 E(NCS )=0.000 E(NOE )=135.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=171.242 E(kin)=57.958 temperature=2.619 | | Etotal =159.712 grad(E)=0.246 E(BOND)=43.030 E(ANGL)=43.298 | | E(DIHE)=7.148 E(IMPR)=37.937 E(VDW )=66.039 E(ELEC)=122.885 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=8.541 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 969628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 969986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 970883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8721.369 E(kin)=7745.049 temperature=350.037 | | Etotal =-16466.417 grad(E)=29.011 E(BOND)=2677.848 E(ANGL)=2272.838 | | E(DIHE)=4089.613 E(IMPR)=479.910 E(VDW )=652.650 E(ELEC)=-26784.224 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=129.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8595.067 E(kin)=7769.409 temperature=351.138 | | Etotal =-16364.476 grad(E)=28.819 E(BOND)=2665.814 E(ANGL)=2268.742 | | E(DIHE)=4103.370 E(IMPR)=490.273 E(VDW )=728.755 E(ELEC)=-26765.602 | | E(HARM)=0.000 E(CDIH)=16.746 E(NCS )=0.000 E(NOE )=127.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.427 E(kin)=44.978 temperature=2.033 | | Etotal =76.716 grad(E)=0.215 E(BOND)=38.506 E(ANGL)=39.071 | | E(DIHE)=8.596 E(IMPR)=12.579 E(VDW )=55.123 E(ELEC)=30.141 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=7.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8369.839 E(kin)=7780.464 temperature=351.637 | | Etotal =-16150.303 grad(E)=29.028 E(BOND)=2685.730 E(ANGL)=2305.348 | | E(DIHE)=4105.500 E(IMPR)=512.916 E(VDW )=622.104 E(ELEC)=-26531.212 | | E(HARM)=0.000 E(CDIH)=16.267 E(NCS )=0.000 E(NOE )=133.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=213.997 E(kin)=54.543 temperature=2.465 | | Etotal =204.700 grad(E)=0.278 E(BOND)=43.897 E(ANGL)=49.282 | | E(DIHE)=7.808 E(IMPR)=35.617 E(VDW )=98.018 E(ELEC)=194.523 | | E(HARM)=0.000 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=9.210 | | 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 971391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 971908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 972361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8784.869 E(kin)=7806.927 temperature=352.834 | | Etotal =-16591.797 grad(E)=28.567 E(BOND)=2647.838 E(ANGL)=2226.761 | | E(DIHE)=4094.096 E(IMPR)=469.014 E(VDW )=703.916 E(ELEC)=-26890.851 | | E(HARM)=0.000 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=144.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8734.430 E(kin)=7753.363 temperature=350.413 | | Etotal =-16487.793 grad(E)=28.643 E(BOND)=2647.932 E(ANGL)=2261.364 | | E(DIHE)=4104.711 E(IMPR)=501.343 E(VDW )=703.460 E(ELEC)=-26848.235 | | E(HARM)=0.000 E(CDIH)=16.058 E(NCS )=0.000 E(NOE )=125.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.011 E(kin)=47.402 temperature=2.142 | | Etotal =56.806 grad(E)=0.249 E(BOND)=35.363 E(ANGL)=35.232 | | E(DIHE)=7.175 E(IMPR)=13.887 E(VDW )=29.976 E(ELEC)=37.622 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=10.710 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8460.987 E(kin)=7773.688 temperature=351.331 | | Etotal =-16234.675 grad(E)=28.931 E(BOND)=2676.280 E(ANGL)=2294.352 | | E(DIHE)=4105.302 E(IMPR)=510.023 E(VDW )=642.443 E(ELEC)=-26610.467 | | E(HARM)=0.000 E(CDIH)=16.215 E(NCS )=0.000 E(NOE )=131.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=243.775 E(kin)=54.135 temperature=2.447 | | Etotal =231.494 grad(E)=0.318 E(BOND)=45.008 E(ANGL)=49.946 | | E(DIHE)=7.662 E(IMPR)=32.012 E(VDW )=93.120 E(ELEC)=218.123 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=10.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.01030 0.02153 0.01124 ang. mom. [amu A/ps] : 62405.43798 75452.75487 312300.81538 kin. ener. [Kcal/mol] : 0.30860 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-9112.432 E(kin)=7270.277 temperature=328.580 | | Etotal =-16382.709 grad(E)=28.608 E(BOND)=2596.634 E(ANGL)=2299.447 | | E(DIHE)=4094.096 E(IMPR)=656.619 E(VDW )=703.916 E(ELEC)=-26890.851 | | E(HARM)=0.000 E(CDIH)=12.956 E(NCS )=0.000 E(NOE )=144.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 973491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 973950 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9684.087 E(kin)=7286.624 temperature=329.318 | | Etotal =-16970.712 grad(E)=27.884 E(BOND)=2582.654 E(ANGL)=2154.929 | | E(DIHE)=4099.778 E(IMPR)=488.396 E(VDW )=683.869 E(ELEC)=-27128.790 | | E(HARM)=0.000 E(CDIH)=16.529 E(NCS )=0.000 E(NOE )=131.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9481.039 E(kin)=7261.709 temperature=328.192 | | Etotal =-16742.749 grad(E)=28.217 E(BOND)=2574.211 E(ANGL)=2197.058 | | E(DIHE)=4113.411 E(IMPR)=535.600 E(VDW )=640.098 E(ELEC)=-26953.781 | | E(HARM)=0.000 E(CDIH)=16.364 E(NCS )=0.000 E(NOE )=134.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.940 E(kin)=49.261 temperature=2.226 | | Etotal =149.242 grad(E)=0.245 E(BOND)=33.251 E(ANGL)=44.589 | | E(DIHE)=10.139 E(IMPR)=32.567 E(VDW )=48.454 E(ELEC)=99.518 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=11.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 974451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 974892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 975624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 976260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9908.967 E(kin)=7213.474 temperature=326.012 | | Etotal =-17122.441 grad(E)=27.797 E(BOND)=2512.295 E(ANGL)=2104.909 | | E(DIHE)=4091.907 E(IMPR)=476.200 E(VDW )=755.876 E(ELEC)=-27222.761 | | E(HARM)=0.000 E(CDIH)=10.155 E(NCS )=0.000 E(NOE )=148.979 | | 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)=-9849.781 E(kin)=7216.979 temperature=326.171 | | Etotal =-17066.759 grad(E)=27.868 E(BOND)=2533.788 E(ANGL)=2147.578 | | E(DIHE)=4095.796 E(IMPR)=485.379 E(VDW )=731.826 E(ELEC)=-27211.805 | | E(HARM)=0.000 E(CDIH)=14.794 E(NCS )=0.000 E(NOE )=135.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.081 E(kin)=41.163 temperature=1.860 | | Etotal =46.191 grad(E)=0.152 E(BOND)=35.717 E(ANGL)=27.705 | | E(DIHE)=11.548 E(IMPR)=15.793 E(VDW )=25.414 E(ELEC)=47.326 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=9.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9665.410 E(kin)=7239.344 temperature=327.182 | | Etotal =-16904.754 grad(E)=28.043 E(BOND)=2553.999 E(ANGL)=2172.318 | | E(DIHE)=4104.603 E(IMPR)=510.489 E(VDW )=685.962 E(ELEC)=-27082.793 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=135.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=226.832 E(kin)=50.604 temperature=2.287 | | Etotal =196.084 grad(E)=0.268 E(BOND)=39.990 E(ANGL)=44.609 | | E(DIHE)=13.987 E(IMPR)=35.855 E(VDW )=60.003 E(ELEC)=150.718 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=10.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 977387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 978816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 980475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9931.723 E(kin)=7166.116 temperature=323.872 | | Etotal =-17097.839 grad(E)=27.810 E(BOND)=2503.077 E(ANGL)=2188.431 | | E(DIHE)=4098.939 E(IMPR)=459.047 E(VDW )=748.762 E(ELEC)=-27230.116 | | E(HARM)=0.000 E(CDIH)=20.592 E(NCS )=0.000 E(NOE )=113.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9924.815 E(kin)=7192.924 temperature=325.084 | | Etotal =-17117.739 grad(E)=27.814 E(BOND)=2523.716 E(ANGL)=2139.904 | | E(DIHE)=4104.649 E(IMPR)=463.220 E(VDW )=673.579 E(ELEC)=-27161.947 | | E(HARM)=0.000 E(CDIH)=16.678 E(NCS )=0.000 E(NOE )=122.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.514 E(kin)=34.602 temperature=1.564 | | Etotal =34.336 grad(E)=0.097 E(BOND)=31.889 E(ANGL)=28.313 | | E(DIHE)=10.810 E(IMPR)=15.598 E(VDW )=43.770 E(ELEC)=72.535 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=15.362 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9751.878 E(kin)=7223.871 temperature=326.482 | | Etotal =-16975.749 grad(E)=27.966 E(BOND)=2543.905 E(ANGL)=2161.513 | | E(DIHE)=4104.619 E(IMPR)=494.733 E(VDW )=681.834 E(ELEC)=-27109.178 | | E(HARM)=0.000 E(CDIH)=15.946 E(NCS )=0.000 E(NOE )=130.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.141 E(kin)=50.844 temperature=2.298 | | Etotal =190.017 grad(E)=0.250 E(BOND)=40.111 E(ANGL)=42.747 | | E(DIHE)=13.015 E(IMPR)=37.877 E(VDW )=55.434 E(ELEC)=135.240 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=13.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 981493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 982843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 983769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 984857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9908.159 E(kin)=7221.602 temperature=326.380 | | Etotal =-17129.761 grad(E)=27.825 E(BOND)=2522.624 E(ANGL)=2142.605 | | E(DIHE)=4102.652 E(IMPR)=499.270 E(VDW )=735.113 E(ELEC)=-27281.897 | | E(HARM)=0.000 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=134.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9900.419 E(kin)=7189.888 temperature=324.946 | | Etotal =-17090.307 grad(E)=27.826 E(BOND)=2522.173 E(ANGL)=2146.926 | | E(DIHE)=4108.157 E(IMPR)=477.986 E(VDW )=717.924 E(ELEC)=-27205.344 | | E(HARM)=0.000 E(CDIH)=13.404 E(NCS )=0.000 E(NOE )=128.467 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.589 E(kin)=33.433 temperature=1.511 | | Etotal =32.339 grad(E)=0.143 E(BOND)=32.473 E(ANGL)=32.104 | | E(DIHE)=10.544 E(IMPR)=16.423 E(VDW )=22.752 E(ELEC)=29.474 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=8.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9789.014 E(kin)=7215.375 temperature=326.098 | | Etotal =-17004.389 grad(E)=27.931 E(BOND)=2538.472 E(ANGL)=2157.867 | | E(DIHE)=4105.503 E(IMPR)=490.546 E(VDW )=690.856 E(ELEC)=-27133.219 | | E(HARM)=0.000 E(CDIH)=15.310 E(NCS )=0.000 E(NOE )=130.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.945 E(kin)=49.344 temperature=2.230 | | Etotal =172.632 grad(E)=0.236 E(BOND)=39.482 E(ANGL)=40.842 | | E(DIHE)=12.537 E(IMPR)=34.584 E(VDW )=51.752 E(ELEC)=125.174 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=12.625 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.00650 -0.01458 -0.02070 ang. mom. [amu A/ps] : 60806.17151 -18027.23613-354496.67037 kin. ener. [Kcal/mol] : 0.30308 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-10262.042 E(kin)=6649.483 temperature=300.523 | | Etotal =-16911.526 grad(E)=27.997 E(BOND)=2475.739 E(ANGL)=2212.295 | | E(DIHE)=4102.652 E(IMPR)=694.700 E(VDW )=735.113 E(ELEC)=-27281.897 | | E(HARM)=0.000 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=134.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 985173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 985667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 986244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10935.940 E(kin)=6760.600 temperature=305.545 | | Etotal =-17696.540 grad(E)=26.983 E(BOND)=2384.137 E(ANGL)=2021.482 | | E(DIHE)=4107.346 E(IMPR)=453.397 E(VDW )=858.076 E(ELEC)=-27657.778 | | E(HARM)=0.000 E(CDIH)=14.551 E(NCS )=0.000 E(NOE )=122.248 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10663.246 E(kin)=6723.025 temperature=303.847 | | Etotal =-17386.271 grad(E)=27.545 E(BOND)=2443.993 E(ANGL)=2084.465 | | E(DIHE)=4119.665 E(IMPR)=491.033 E(VDW )=766.430 E(ELEC)=-27433.698 | | E(HARM)=0.000 E(CDIH)=12.873 E(NCS )=0.000 E(NOE )=128.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=216.803 E(kin)=55.166 temperature=2.493 | | Etotal =195.498 grad(E)=0.338 E(BOND)=41.749 E(ANGL)=41.875 | | E(DIHE)=15.313 E(IMPR)=50.217 E(VDW )=44.803 E(ELEC)=123.011 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=4.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 986767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 987610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 988059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11136.809 E(kin)=6672.669 temperature=301.571 | | Etotal =-17809.479 grad(E)=26.877 E(BOND)=2385.885 E(ANGL)=2089.136 | | E(DIHE)=4111.379 E(IMPR)=458.417 E(VDW )=863.112 E(ELEC)=-27870.231 | | E(HARM)=0.000 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=141.623 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11064.906 E(kin)=6659.976 temperature=300.997 | | Etotal =-17724.882 grad(E)=27.130 E(BOND)=2404.291 E(ANGL)=2030.673 | | E(DIHE)=4114.688 E(IMPR)=461.573 E(VDW )=782.703 E(ELEC)=-27665.859 | | E(HARM)=0.000 E(CDIH)=15.152 E(NCS )=0.000 E(NOE )=131.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.700 E(kin)=30.864 temperature=1.395 | | Etotal =46.649 grad(E)=0.173 E(BOND)=36.598 E(ANGL)=36.505 | | E(DIHE)=5.943 E(IMPR)=12.745 E(VDW )=42.883 E(ELEC)=73.255 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=12.662 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10864.076 E(kin)=6691.501 temperature=302.422 | | Etotal =-17555.577 grad(E)=27.337 E(BOND)=2424.142 E(ANGL)=2057.569 | | E(DIHE)=4117.176 E(IMPR)=476.303 E(VDW )=774.566 E(ELEC)=-27549.778 | | E(HARM)=0.000 E(CDIH)=14.013 E(NCS )=0.000 E(NOE )=130.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=254.896 E(kin)=54.697 temperature=2.472 | | Etotal =221.048 grad(E)=0.339 E(BOND)=43.991 E(ANGL)=47.608 | | E(DIHE)=11.879 E(IMPR)=39.485 E(VDW )=44.602 E(ELEC)=154.025 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=9.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 989052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 989909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 990788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 991853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11346.893 E(kin)=6623.712 temperature=299.358 | | Etotal =-17970.606 grad(E)=27.049 E(BOND)=2418.197 E(ANGL)=2027.480 | | E(DIHE)=4109.671 E(IMPR)=420.084 E(VDW )=951.993 E(ELEC)=-28039.873 | | E(HARM)=0.000 E(CDIH)=17.631 E(NCS )=0.000 E(NOE )=124.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11258.390 E(kin)=6663.878 temperature=301.173 | | Etotal =-17922.267 grad(E)=26.921 E(BOND)=2394.212 E(ANGL)=2041.817 | | E(DIHE)=4105.075 E(IMPR)=432.769 E(VDW )=906.248 E(ELEC)=-27945.724 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=131.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.483 E(kin)=39.373 temperature=1.779 | | Etotal =67.002 grad(E)=0.257 E(BOND)=36.836 E(ANGL)=29.900 | | E(DIHE)=9.920 E(IMPR)=12.394 E(VDW )=30.813 E(ELEC)=60.977 | | E(HARM)=0.000 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=3.901 | | 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)=-10995.514 E(kin)=6682.293 temperature=302.006 | | Etotal =-17677.807 grad(E)=27.199 E(BOND)=2414.165 E(ANGL)=2052.318 | | E(DIHE)=4113.142 E(IMPR)=461.792 E(VDW )=818.460 E(ELEC)=-27681.760 | | E(HARM)=0.000 E(CDIH)=13.280 E(NCS )=0.000 E(NOE )=130.795 | | 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 150 steps ----------------------- | E(kin)+E(total)=281.442 E(kin)=51.776 temperature=2.340 | | Etotal =252.886 grad(E)=0.370 E(BOND)=44.063 E(ANGL)=43.176 | | E(DIHE)=12.626 E(IMPR)=38.881 E(VDW )=74.135 E(ELEC)=227.802 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=8.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 993051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 994375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 995397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11349.194 E(kin)=6708.136 temperature=303.174 | | Etotal =-18057.330 grad(E)=26.890 E(BOND)=2406.729 E(ANGL)=2046.846 | | E(DIHE)=4123.728 E(IMPR)=431.917 E(VDW )=903.896 E(ELEC)=-28103.044 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=121.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11309.303 E(kin)=6640.835 temperature=300.132 | | Etotal =-17950.138 grad(E)=26.858 E(BOND)=2386.081 E(ANGL)=2034.093 | | E(DIHE)=4112.578 E(IMPR)=448.479 E(VDW )=961.687 E(ELEC)=-28036.441 | | E(HARM)=0.000 E(CDIH)=15.366 E(NCS )=0.000 E(NOE )=128.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.856 E(kin)=44.192 temperature=1.997 | | Etotal =48.546 grad(E)=0.236 E(BOND)=37.422 E(ANGL)=37.463 | | E(DIHE)=5.813 E(IMPR)=12.683 E(VDW )=28.896 E(ELEC)=29.845 | | E(HARM)=0.000 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=9.380 | | 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)=-11073.961 E(kin)=6671.928 temperature=301.537 | | Etotal =-17745.890 grad(E)=27.113 E(BOND)=2407.144 E(ANGL)=2047.762 | | E(DIHE)=4113.001 E(IMPR)=458.463 E(VDW )=854.267 E(ELEC)=-27770.430 | | E(HARM)=0.000 E(CDIH)=13.802 E(NCS )=0.000 E(NOE )=130.101 | | 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 200 steps ----------------------- | E(kin)+E(total)=279.210 E(kin)=53.114 temperature=2.400 | | Etotal =249.917 grad(E)=0.372 E(BOND)=44.205 E(ANGL)=42.559 | | E(DIHE)=11.317 E(IMPR)=34.745 E(VDW )=90.428 E(ELEC)=250.460 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=8.563 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.00564 -0.01187 0.01852 ang. mom. [amu A/ps] : 120929.52587-196029.51462-229998.19647 kin. ener. [Kcal/mol] : 0.22870 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-11761.364 E(kin)=6130.501 temperature=277.068 | | Etotal =-17891.865 grad(E)=27.168 E(BOND)=2364.544 E(ANGL)=2113.124 | | E(DIHE)=4123.728 E(IMPR)=573.291 E(VDW )=903.896 E(ELEC)=-28103.044 | | E(HARM)=0.000 E(CDIH)=11.072 E(NCS )=0.000 E(NOE )=121.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 996468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 996843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 997375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12368.946 E(kin)=6100.408 temperature=275.707 | | Etotal =-18469.354 grad(E)=26.286 E(BOND)=2315.655 E(ANGL)=1896.057 | | E(DIHE)=4115.884 E(IMPR)=426.950 E(VDW )=857.710 E(ELEC)=-28225.394 | | E(HARM)=0.000 E(CDIH)=12.140 E(NCS )=0.000 E(NOE )=131.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12111.267 E(kin)=6158.344 temperature=278.326 | | Etotal =-18269.611 grad(E)=26.708 E(BOND)=2330.369 E(ANGL)=1969.469 | | E(DIHE)=4115.696 E(IMPR)=456.612 E(VDW )=877.952 E(ELEC)=-28159.243 | | E(HARM)=0.000 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=124.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.368 E(kin)=36.877 temperature=1.667 | | Etotal =168.912 grad(E)=0.269 E(BOND)=39.746 E(ANGL)=52.006 | | E(DIHE)=7.689 E(IMPR)=28.952 E(VDW )=45.560 E(ELEC)=59.885 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=7.281 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 998473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 999863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12513.389 E(kin)=6069.828 temperature=274.325 | | Etotal =-18583.217 grad(E)=26.136 E(BOND)=2325.719 E(ANGL)=1902.173 | | E(DIHE)=4122.433 E(IMPR)=442.267 E(VDW )=939.712 E(ELEC)=-28463.118 | | E(HARM)=0.000 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=135.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12418.085 E(kin)=6101.408 temperature=275.753 | | Etotal =-18519.493 grad(E)=26.383 E(BOND)=2295.736 E(ANGL)=1914.292 | | E(DIHE)=4126.721 E(IMPR)=426.400 E(VDW )=943.823 E(ELEC)=-28369.920 | | E(HARM)=0.000 E(CDIH)=11.671 E(NCS )=0.000 E(NOE )=131.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.432 E(kin)=31.107 temperature=1.406 | | Etotal =71.060 grad(E)=0.154 E(BOND)=32.668 E(ANGL)=21.878 | | E(DIHE)=6.445 E(IMPR)=10.881 E(VDW )=27.227 E(ELEC)=74.802 | | E(HARM)=0.000 E(CDIH)=2.013 E(NCS )=0.000 E(NOE )=6.949 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-12264.676 E(kin)=6129.876 temperature=277.039 | | Etotal =-18394.552 grad(E)=26.546 E(BOND)=2313.052 E(ANGL)=1941.880 | | E(DIHE)=4121.208 E(IMPR)=441.506 E(VDW )=910.888 E(ELEC)=-28264.581 | | E(HARM)=0.000 E(CDIH)=13.158 E(NCS )=0.000 E(NOE )=128.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=207.156 E(kin)=44.432 temperature=2.008 | | Etotal =180.002 grad(E)=0.273 E(BOND)=40.291 E(ANGL)=48.506 | | E(DIHE)=8.984 E(IMPR)=26.580 E(VDW )=49.932 E(ELEC)=125.248 | | E(HARM)=0.000 E(CDIH)=3.186 E(NCS )=0.000 E(NOE )=7.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1000245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1000722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1001727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12642.437 E(kin)=6061.239 temperature=273.937 | | Etotal =-18703.675 grad(E)=26.134 E(BOND)=2360.391 E(ANGL)=1863.202 | | E(DIHE)=4080.138 E(IMPR)=388.890 E(VDW )=1083.672 E(ELEC)=-28615.641 | | E(HARM)=0.000 E(CDIH)=10.665 E(NCS )=0.000 E(NOE )=125.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12564.391 E(kin)=6100.811 temperature=275.726 | | Etotal =-18665.202 grad(E)=26.245 E(BOND)=2287.029 E(ANGL)=1908.920 | | E(DIHE)=4115.297 E(IMPR)=422.979 E(VDW )=1010.480 E(ELEC)=-28552.716 | | E(HARM)=0.000 E(CDIH)=12.184 E(NCS )=0.000 E(NOE )=130.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.712 E(kin)=30.265 temperature=1.368 | | Etotal =64.025 grad(E)=0.133 E(BOND)=32.256 E(ANGL)=29.099 | | E(DIHE)=17.730 E(IMPR)=19.614 E(VDW )=55.932 E(ELEC)=74.750 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=3.403 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12364.581 E(kin)=6120.188 temperature=276.601 | | Etotal =-18484.769 grad(E)=26.446 E(BOND)=2304.378 E(ANGL)=1930.894 | | E(DIHE)=4119.238 E(IMPR)=435.330 E(VDW )=944.085 E(ELEC)=-28360.626 | | E(HARM)=0.000 E(CDIH)=12.833 E(NCS )=0.000 E(NOE )=129.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=222.807 E(kin)=42.534 temperature=1.922 | | Etotal =198.104 grad(E)=0.275 E(BOND)=39.744 E(ANGL)=45.741 | | E(DIHE)=12.898 E(IMPR)=25.991 E(VDW )=70.065 E(ELEC)=175.413 | | E(HARM)=0.000 E(CDIH)=3.167 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 1002667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1003634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1004545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12615.664 E(kin)=6105.890 temperature=275.955 | | Etotal =-18721.554 grad(E)=26.037 E(BOND)=2270.607 E(ANGL)=1917.880 | | E(DIHE)=4069.920 E(IMPR)=453.284 E(VDW )=1034.413 E(ELEC)=-28618.491 | | E(HARM)=0.000 E(CDIH)=13.558 E(NCS )=0.000 E(NOE )=137.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12631.817 E(kin)=6082.304 temperature=274.889 | | Etotal =-18714.121 grad(E)=26.124 E(BOND)=2280.804 E(ANGL)=1907.731 | | E(DIHE)=4087.571 E(IMPR)=436.433 E(VDW )=1044.349 E(ELEC)=-28616.520 | | E(HARM)=0.000 E(CDIH)=12.298 E(NCS )=0.000 E(NOE )=133.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.568 E(kin)=33.352 temperature=1.507 | | Etotal =36.705 grad(E)=0.171 E(BOND)=31.506 E(ANGL)=24.464 | | E(DIHE)=8.037 E(IMPR)=18.906 E(VDW )=15.898 E(ELEC)=41.073 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=4.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12431.390 E(kin)=6110.717 temperature=276.173 | | Etotal =-18542.107 grad(E)=26.365 E(BOND)=2298.484 E(ANGL)=1925.103 | | E(DIHE)=4111.321 E(IMPR)=435.606 E(VDW )=969.151 E(ELEC)=-28424.600 | | E(HARM)=0.000 E(CDIH)=12.700 E(NCS )=0.000 E(NOE )=130.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=225.186 E(kin)=43.636 temperature=1.972 | | Etotal =199.082 grad(E)=0.289 E(BOND)=39.205 E(ANGL)=42.654 | | E(DIHE)=18.137 E(IMPR)=24.418 E(VDW )=75.033 E(ELEC)=189.148 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=6.521 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.00702 -0.02973 0.00183 ang. mom. [amu A/ps] : -17067.89058 138274.03961 42733.68442 kin. ener. [Kcal/mol] : 0.41537 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-12990.703 E(kin)=5567.024 temperature=251.601 | | Etotal =-18557.727 grad(E)=26.507 E(BOND)=2226.677 E(ANGL)=1982.884 | | E(DIHE)=4069.920 E(IMPR)=596.038 E(VDW )=1034.413 E(ELEC)=-28618.491 | | E(HARM)=0.000 E(CDIH)=13.558 E(NCS )=0.000 E(NOE )=137.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1005515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1005838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1006637 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13730.760 E(kin)=5588.546 temperature=252.574 | | Etotal =-19319.307 grad(E)=25.159 E(BOND)=2182.343 E(ANGL)=1765.133 | | E(DIHE)=4085.227 E(IMPR)=408.500 E(VDW )=1152.481 E(ELEC)=-29061.807 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=141.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13490.646 E(kin)=5621.961 temperature=254.084 | | Etotal =-19112.606 grad(E)=25.457 E(BOND)=2180.798 E(ANGL)=1821.974 | | E(DIHE)=4092.684 E(IMPR)=439.966 E(VDW )=1062.060 E(ELEC)=-28857.286 | | E(HARM)=0.000 E(CDIH)=12.404 E(NCS )=0.000 E(NOE )=134.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=229.227 E(kin)=67.363 temperature=3.044 | | Etotal =180.495 grad(E)=0.345 E(BOND)=39.453 E(ANGL)=49.888 | | E(DIHE)=8.073 E(IMPR)=39.941 E(VDW )=39.142 E(ELEC)=110.416 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=5.310 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1007294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1007683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1008264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13945.589 E(kin)=5556.198 temperature=251.112 | | Etotal =-19501.787 grad(E)=24.961 E(BOND)=2152.220 E(ANGL)=1723.181 | | E(DIHE)=4100.668 E(IMPR)=412.912 E(VDW )=1153.681 E(ELEC)=-29199.448 | | E(HARM)=0.000 E(CDIH)=14.646 E(NCS )=0.000 E(NOE )=140.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13830.288 E(kin)=5557.347 temperature=251.164 | | Etotal =-19387.635 grad(E)=25.123 E(BOND)=2150.430 E(ANGL)=1753.110 | | E(DIHE)=4101.233 E(IMPR)=420.473 E(VDW )=1208.674 E(ELEC)=-29166.791 | | E(HARM)=0.000 E(CDIH)=10.459 E(NCS )=0.000 E(NOE )=134.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.160 E(kin)=34.983 temperature=1.581 | | Etotal =64.103 grad(E)=0.205 E(BOND)=26.187 E(ANGL)=26.258 | | E(DIHE)=7.503 E(IMPR)=11.644 E(VDW )=40.848 E(ELEC)=44.916 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=4.639 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13660.467 E(kin)=5589.654 temperature=252.624 | | Etotal =-19250.121 grad(E)=25.290 E(BOND)=2165.614 E(ANGL)=1787.542 | | E(DIHE)=4096.958 E(IMPR)=430.219 E(VDW )=1135.367 E(ELEC)=-29012.038 | | E(HARM)=0.000 E(CDIH)=11.431 E(NCS )=0.000 E(NOE )=134.786 | | 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 100 steps ----------------------- | E(kin)+E(total)=237.216 E(kin)=62.646 temperature=2.831 | | Etotal =193.013 grad(E)=0.329 E(BOND)=36.765 E(ANGL)=52.676 | | E(DIHE)=8.889 E(IMPR)=30.991 E(VDW )=83.512 E(ELEC)=176.219 | | E(HARM)=0.000 E(CDIH)=2.641 E(NCS )=0.000 E(NOE )=4.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1008949 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1009579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1010475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13962.198 E(kin)=5574.284 temperature=251.929 | | Etotal =-19536.482 grad(E)=24.714 E(BOND)=2090.494 E(ANGL)=1703.700 | | E(DIHE)=4113.528 E(IMPR)=441.027 E(VDW )=1118.821 E(ELEC)=-29142.734 | | E(HARM)=0.000 E(CDIH)=11.460 E(NCS )=0.000 E(NOE )=127.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13945.471 E(kin)=5533.647 temperature=250.093 | | Etotal =-19479.118 grad(E)=24.997 E(BOND)=2132.699 E(ANGL)=1731.645 | | E(DIHE)=4112.707 E(IMPR)=424.679 E(VDW )=1111.482 E(ELEC)=-29131.949 | | E(HARM)=0.000 E(CDIH)=11.631 E(NCS )=0.000 E(NOE )=127.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.103 E(kin)=30.750 temperature=1.390 | | Etotal =34.488 grad(E)=0.204 E(BOND)=36.455 E(ANGL)=21.288 | | E(DIHE)=8.514 E(IMPR)=15.287 E(VDW )=14.624 E(ELEC)=30.704 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=8.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13755.468 E(kin)=5570.985 temperature=251.780 | | Etotal =-19326.453 grad(E)=25.192 E(BOND)=2154.642 E(ANGL)=1768.910 | | E(DIHE)=4102.208 E(IMPR)=428.372 E(VDW )=1127.405 E(ELEC)=-29052.008 | | E(HARM)=0.000 E(CDIH)=11.498 E(NCS )=0.000 E(NOE )=132.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=235.883 E(kin)=60.238 temperature=2.722 | | Etotal =192.057 grad(E)=0.324 E(BOND)=39.811 E(ANGL)=51.915 | | E(DIHE)=11.487 E(IMPR)=26.926 E(VDW )=69.625 E(ELEC)=155.600 | | E(HARM)=0.000 E(CDIH)=2.625 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 | ------------------------------------------------------------------------------- NBONDS: found 1010975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1011878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14019.780 E(kin)=5513.934 temperature=249.202 | | Etotal =-19533.713 grad(E)=24.998 E(BOND)=2145.615 E(ANGL)=1726.170 | | E(DIHE)=4105.337 E(IMPR)=417.225 E(VDW )=1131.690 E(ELEC)=-29203.958 | | E(HARM)=0.000 E(CDIH)=13.165 E(NCS )=0.000 E(NOE )=131.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13974.470 E(kin)=5537.446 temperature=250.264 | | Etotal =-19511.917 grad(E)=24.990 E(BOND)=2140.042 E(ANGL)=1718.621 | | E(DIHE)=4116.161 E(IMPR)=420.563 E(VDW )=1132.556 E(ELEC)=-29186.558 | | E(HARM)=0.000 E(CDIH)=13.236 E(NCS )=0.000 E(NOE )=133.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.611 E(kin)=27.012 temperature=1.221 | | Etotal =36.304 grad(E)=0.189 E(BOND)=30.879 E(ANGL)=19.945 | | E(DIHE)=5.967 E(IMPR)=11.892 E(VDW )=10.790 E(ELEC)=33.668 | | E(HARM)=0.000 E(CDIH)=3.795 E(NCS )=0.000 E(NOE )=5.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13810.219 E(kin)=5562.600 temperature=251.401 | | Etotal =-19372.819 grad(E)=25.142 E(BOND)=2150.992 E(ANGL)=1756.337 | | E(DIHE)=4105.696 E(IMPR)=426.420 E(VDW )=1128.693 E(ELEC)=-29085.646 | | E(HARM)=0.000 E(CDIH)=11.932 E(NCS )=0.000 E(NOE )=132.756 | | 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 200 steps ----------------------- | E(kin)+E(total)=225.454 E(kin)=55.810 temperature=2.522 | | Etotal =185.589 grad(E)=0.309 E(BOND)=38.302 E(ANGL)=50.942 | | E(DIHE)=12.015 E(IMPR)=24.301 E(VDW )=60.579 E(ELEC)=147.771 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=6.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.00232 -0.02657 0.02485 ang. mom. [amu A/ps] : 118175.72395 -4795.35369 -46977.03843 kin. ener. [Kcal/mol] : 0.58959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-14400.117 E(kin)=4968.591 temperature=224.555 | | Etotal =-19368.709 grad(E)=25.832 E(BOND)=2108.845 E(ANGL)=1787.046 | | E(DIHE)=4105.337 E(IMPR)=558.124 E(VDW )=1131.690 E(ELEC)=-29203.958 | | E(HARM)=0.000 E(CDIH)=13.165 E(NCS )=0.000 E(NOE )=131.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1012535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1012836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15061.298 E(kin)=5040.842 temperature=227.820 | | Etotal =-20102.140 grad(E)=24.358 E(BOND)=2016.787 E(ANGL)=1557.058 | | E(DIHE)=4121.784 E(IMPR)=413.654 E(VDW )=1194.875 E(ELEC)=-29545.101 | | E(HARM)=0.000 E(CDIH)=8.147 E(NCS )=0.000 E(NOE )=130.656 | | 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)=-14822.073 E(kin)=5060.165 temperature=228.694 | | Etotal =-19882.238 grad(E)=24.677 E(BOND)=2056.248 E(ANGL)=1621.631 | | E(DIHE)=4123.772 E(IMPR)=432.899 E(VDW )=1135.447 E(ELEC)=-29389.634 | | E(HARM)=0.000 E(CDIH)=11.821 E(NCS )=0.000 E(NOE )=125.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=191.815 E(kin)=51.478 temperature=2.327 | | Etotal =154.050 grad(E)=0.295 E(BOND)=42.761 E(ANGL)=40.560 | | E(DIHE)=10.578 E(IMPR)=21.056 E(VDW )=35.215 E(ELEC)=121.998 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=4.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1013000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1013813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15262.895 E(kin)=4977.254 temperature=224.947 | | Etotal =-20240.149 grad(E)=23.994 E(BOND)=2066.557 E(ANGL)=1542.053 | | E(DIHE)=4129.368 E(IMPR)=404.088 E(VDW )=1254.074 E(ELEC)=-29757.638 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=114.530 | | 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)=-15174.207 E(kin)=5000.904 temperature=226.015 | | Etotal =-20175.112 grad(E)=24.214 E(BOND)=2023.628 E(ANGL)=1575.197 | | E(DIHE)=4133.555 E(IMPR)=394.061 E(VDW )=1220.498 E(ELEC)=-29658.405 | | E(HARM)=0.000 E(CDIH)=10.568 E(NCS )=0.000 E(NOE )=125.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.069 E(kin)=27.926 temperature=1.262 | | Etotal =52.419 grad(E)=0.178 E(BOND)=40.859 E(ANGL)=26.186 | | E(DIHE)=10.048 E(IMPR)=14.200 E(VDW )=17.748 E(ELEC)=60.783 | | E(HARM)=0.000 E(CDIH)=2.561 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)=-14998.140 E(kin)=5030.535 temperature=227.355 | | Etotal =-20028.675 grad(E)=24.445 E(BOND)=2039.938 E(ANGL)=1598.414 | | E(DIHE)=4128.664 E(IMPR)=413.480 E(VDW )=1177.973 E(ELEC)=-29524.020 | | E(HARM)=0.000 E(CDIH)=11.195 E(NCS )=0.000 E(NOE )=125.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=225.054 E(kin)=50.920 temperature=2.301 | | Etotal =186.234 grad(E)=0.336 E(BOND)=44.888 E(ANGL)=41.285 | | E(DIHE)=11.417 E(IMPR)=26.450 E(VDW )=50.853 E(ELEC)=165.374 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=4.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1014358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1014998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1015444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15295.735 E(kin)=4937.226 temperature=223.138 | | Etotal =-20232.961 grad(E)=24.095 E(BOND)=2077.079 E(ANGL)=1555.057 | | E(DIHE)=4106.298 E(IMPR)=385.879 E(VDW )=1283.678 E(ELEC)=-29785.061 | | E(HARM)=0.000 E(CDIH)=10.816 E(NCS )=0.000 E(NOE )=133.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15289.324 E(kin)=4981.691 temperature=225.147 | | Etotal =-20271.015 grad(E)=24.076 E(BOND)=2021.607 E(ANGL)=1571.998 | | E(DIHE)=4118.836 E(IMPR)=389.118 E(VDW )=1263.571 E(ELEC)=-29769.562 | | E(HARM)=0.000 E(CDIH)=8.584 E(NCS )=0.000 E(NOE )=124.832 | | 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)=18.383 E(kin)=29.365 temperature=1.327 | | Etotal =30.217 grad(E)=0.137 E(BOND)=38.550 E(ANGL)=24.617 | | E(DIHE)=9.676 E(IMPR)=11.470 E(VDW )=11.587 E(ELEC)=35.264 | | E(HARM)=0.000 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=9.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15095.202 E(kin)=5014.253 temperature=226.619 | | Etotal =-20109.455 grad(E)=24.322 E(BOND)=2033.828 E(ANGL)=1589.609 | | E(DIHE)=4125.388 E(IMPR)=405.360 E(VDW )=1206.506 E(ELEC)=-29605.867 | | E(HARM)=0.000 E(CDIH)=10.325 E(NCS )=0.000 E(NOE )=125.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=229.610 E(kin)=50.460 temperature=2.281 | | Etotal =190.990 grad(E)=0.334 E(BOND)=43.742 E(ANGL)=38.644 | | E(DIHE)=11.814 E(IMPR)=25.341 E(VDW )=58.284 E(ELEC)=179.011 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=6.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1016020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1016626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1017439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15271.554 E(kin)=5004.592 temperature=226.182 | | Etotal =-20276.146 grad(E)=23.975 E(BOND)=2033.577 E(ANGL)=1577.489 | | E(DIHE)=4090.323 E(IMPR)=414.951 E(VDW )=1233.146 E(ELEC)=-29760.076 | | E(HARM)=0.000 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=123.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15237.287 E(kin)=4977.250 temperature=224.946 | | Etotal =-20214.536 grad(E)=24.168 E(BOND)=2025.636 E(ANGL)=1586.870 | | E(DIHE)=4099.630 E(IMPR)=407.251 E(VDW )=1255.399 E(ELEC)=-29731.171 | | E(HARM)=0.000 E(CDIH)=11.959 E(NCS )=0.000 E(NOE )=129.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.617 E(kin)=30.475 temperature=1.377 | | Etotal =30.368 grad(E)=0.150 E(BOND)=28.198 E(ANGL)=26.084 | | E(DIHE)=6.468 E(IMPR)=10.885 E(VDW )=16.199 E(ELEC)=31.620 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=3.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15130.723 E(kin)=5005.002 temperature=226.201 | | Etotal =-20135.725 grad(E)=24.283 E(BOND)=2031.780 E(ANGL)=1588.924 | | E(DIHE)=4118.948 E(IMPR)=405.833 E(VDW )=1218.729 E(ELEC)=-29637.193 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=126.521 | | 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 200 steps ----------------------- | E(kin)+E(total)=208.314 E(kin)=48.975 temperature=2.213 | | Etotal =172.218 grad(E)=0.307 E(BOND)=40.576 E(ANGL)=35.938 | | E(DIHE)=15.477 E(IMPR)=22.625 E(VDW )=55.332 E(ELEC)=165.007 | | E(HARM)=0.000 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=6.536 | | E(COUP)=0.000 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] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.01629 0.00933 -0.01189 ang. mom. [amu A/ps] : 155699.42727-416806.10489-384504.24756 kin. ener. [Kcal/mol] : 0.21897 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-15781.784 E(kin)=4440.461 temperature=200.686 | | Etotal =-20222.245 grad(E)=24.154 E(BOND)=2000.046 E(ANGL)=1634.103 | | E(DIHE)=4090.323 E(IMPR)=445.769 E(VDW )=1233.146 E(ELEC)=-29760.076 | | E(HARM)=0.000 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=123.820 | | 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 1018088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1018581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1019132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16395.148 E(kin)=4449.009 temperature=201.073 | | Etotal =-20844.157 grad(E)=22.890 E(BOND)=1924.569 E(ANGL)=1471.729 | | E(DIHE)=4112.965 E(IMPR)=344.666 E(VDW )=1302.815 E(ELEC)=-30133.432 | | E(HARM)=0.000 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=123.155 | | 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)=-16149.135 E(kin)=4499.875 temperature=203.372 | | Etotal =-20649.010 grad(E)=23.305 E(BOND)=1927.470 E(ANGL)=1502.161 | | E(DIHE)=4102.954 E(IMPR)=366.205 E(VDW )=1236.378 E(ELEC)=-29918.311 | | E(HARM)=0.000 E(CDIH)=9.445 E(NCS )=0.000 E(NOE )=124.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.500 E(kin)=35.502 temperature=1.605 | | Etotal =161.169 grad(E)=0.275 E(BOND)=28.583 E(ANGL)=27.102 | | E(DIHE)=6.890 E(IMPR)=26.504 E(VDW )=38.498 E(ELEC)=109.550 | | E(HARM)=0.000 E(CDIH)=1.795 E(NCS )=0.000 E(NOE )=4.112 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1019765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1020336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16469.407 E(kin)=4428.538 temperature=200.147 | | Etotal =-20897.945 grad(E)=23.125 E(BOND)=1941.902 E(ANGL)=1438.897 | | E(DIHE)=4120.040 E(IMPR)=336.960 E(VDW )=1417.767 E(ELEC)=-30265.680 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=104.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16445.869 E(kin)=4434.166 temperature=200.402 | | Etotal =-20880.035 grad(E)=22.938 E(BOND)=1911.294 E(ANGL)=1448.692 | | E(DIHE)=4115.725 E(IMPR)=341.962 E(VDW )=1389.459 E(ELEC)=-30211.765 | | E(HARM)=0.000 E(CDIH)=8.815 E(NCS )=0.000 E(NOE )=115.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.308 E(kin)=23.523 temperature=1.063 | | Etotal =27.805 grad(E)=0.124 E(BOND)=43.831 E(ANGL)=20.918 | | E(DIHE)=6.114 E(IMPR)=11.380 E(VDW )=65.628 E(ELEC)=83.316 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=9.860 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16297.502 E(kin)=4467.020 temperature=201.887 | | Etotal =-20764.522 grad(E)=23.122 E(BOND)=1919.382 E(ANGL)=1475.427 | | E(DIHE)=4109.339 E(IMPR)=354.084 E(VDW )=1312.918 E(ELEC)=-30065.038 | | E(HARM)=0.000 E(CDIH)=9.130 E(NCS )=0.000 E(NOE )=120.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=199.130 E(kin)=44.568 temperature=2.014 | | Etotal =163.455 grad(E)=0.281 E(BOND)=37.875 E(ANGL)=36.066 | | E(DIHE)=9.121 E(IMPR)=23.726 E(VDW )=93.558 E(ELEC)=176.069 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=8.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1020751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1021917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16515.890 E(kin)=4409.296 temperature=199.278 | | Etotal =-20925.186 grad(E)=23.125 E(BOND)=1878.496 E(ANGL)=1440.706 | | E(DIHE)=4117.400 E(IMPR)=356.467 E(VDW )=1313.777 E(ELEC)=-30168.419 | | E(HARM)=0.000 E(CDIH)=8.252 E(NCS )=0.000 E(NOE )=128.136 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16528.330 E(kin)=4431.206 temperature=200.268 | | Etotal =-20959.537 grad(E)=22.837 E(BOND)=1893.640 E(ANGL)=1438.579 | | E(DIHE)=4116.505 E(IMPR)=337.887 E(VDW )=1370.229 E(ELEC)=-30245.529 | | E(HARM)=0.000 E(CDIH)=9.587 E(NCS )=0.000 E(NOE )=119.564 | | 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)=20.211 E(kin)=31.564 temperature=1.427 | | Etotal =30.289 grad(E)=0.204 E(BOND)=46.623 E(ANGL)=25.024 | | E(DIHE)=10.167 E(IMPR)=8.466 E(VDW )=19.478 E(ELEC)=43.166 | | E(HARM)=0.000 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=4.715 | | 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)=-16374.445 E(kin)=4455.082 temperature=201.347 | | Etotal =-20829.527 grad(E)=23.027 E(BOND)=1910.801 E(ANGL)=1463.144 | | E(DIHE)=4111.728 E(IMPR)=348.685 E(VDW )=1332.022 E(ELEC)=-30125.202 | | E(HARM)=0.000 E(CDIH)=9.283 E(NCS )=0.000 E(NOE )=120.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=195.989 E(kin)=44.061 temperature=1.991 | | Etotal =162.999 grad(E)=0.291 E(BOND)=42.757 E(ANGL)=37.117 | | E(DIHE)=10.066 E(IMPR)=21.388 E(VDW )=81.803 E(ELEC)=168.900 | | E(HARM)=0.000 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=7.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1022426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16575.502 E(kin)=4428.771 temperature=200.158 | | Etotal =-21004.274 grad(E)=22.758 E(BOND)=1872.809 E(ANGL)=1468.700 | | E(DIHE)=4084.133 E(IMPR)=363.440 E(VDW )=1315.613 E(ELEC)=-30243.105 | | E(HARM)=0.000 E(CDIH)=9.111 E(NCS )=0.000 E(NOE )=125.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16530.531 E(kin)=4432.404 temperature=200.322 | | Etotal =-20962.935 grad(E)=22.792 E(BOND)=1887.541 E(ANGL)=1447.688 | | E(DIHE)=4094.442 E(IMPR)=361.843 E(VDW )=1270.089 E(ELEC)=-30159.836 | | E(HARM)=0.000 E(CDIH)=8.430 E(NCS )=0.000 E(NOE )=126.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.312 E(kin)=19.725 temperature=0.891 | | Etotal =30.217 grad(E)=0.158 E(BOND)=35.966 E(ANGL)=27.070 | | E(DIHE)=15.469 E(IMPR)=11.783 E(VDW )=34.862 E(ELEC)=63.888 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=5.944 | | E(COUP)=0.000 E(CARB)=0.000 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)=-16413.466 E(kin)=4449.413 temperature=201.091 | | Etotal =-20862.879 grad(E)=22.968 E(BOND)=1904.986 E(ANGL)=1459.280 | | E(DIHE)=4107.406 E(IMPR)=351.974 E(VDW )=1316.539 E(ELEC)=-30133.860 | | E(HARM)=0.000 E(CDIH)=9.069 E(NCS )=0.000 E(NOE )=121.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.898 E(kin)=40.617 temperature=1.836 | | Etotal =153.271 grad(E)=0.283 E(BOND)=42.379 E(ANGL)=35.514 | | E(DIHE)=13.851 E(IMPR)=20.255 E(VDW )=77.729 E(ELEC)=150.468 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=7.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.01087 -0.00996 -0.03041 ang. mom. [amu A/ps] :-163232.16249-121555.06158 -70886.82185 kin. ener. [Kcal/mol] : 0.50655 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-17111.448 E(kin)=3855.238 temperature=174.237 | | Etotal =-20966.686 grad(E)=22.853 E(BOND)=1841.728 E(ANGL)=1523.589 | | E(DIHE)=4084.133 E(IMPR)=377.218 E(VDW )=1315.613 E(ELEC)=-30243.105 | | E(HARM)=0.000 E(CDIH)=9.111 E(NCS )=0.000 E(NOE )=125.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1024322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17675.130 E(kin)=3932.981 temperature=177.751 | | Etotal =-21608.111 grad(E)=21.233 E(BOND)=1762.809 E(ANGL)=1315.692 | | E(DIHE)=4097.538 E(IMPR)=310.225 E(VDW )=1374.988 E(ELEC)=-30599.516 | | E(HARM)=0.000 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=120.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17441.320 E(kin)=3941.136 temperature=178.119 | | Etotal =-21382.456 grad(E)=21.784 E(BOND)=1799.662 E(ANGL)=1360.507 | | E(DIHE)=4092.494 E(IMPR)=327.403 E(VDW )=1292.298 E(ELEC)=-30384.480 | | E(HARM)=0.000 E(CDIH)=8.728 E(NCS )=0.000 E(NOE )=120.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=174.875 E(kin)=32.704 temperature=1.478 | | Etotal =156.240 grad(E)=0.277 E(BOND)=23.249 E(ANGL)=49.035 | | E(DIHE)=11.256 E(IMPR)=11.661 E(VDW )=42.135 E(ELEC)=115.416 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=8.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1023930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1023898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17813.219 E(kin)=3906.201 temperature=176.540 | | Etotal =-21719.420 grad(E)=21.253 E(BOND)=1779.246 E(ANGL)=1275.710 | | E(DIHE)=4093.382 E(IMPR)=314.945 E(VDW )=1478.332 E(ELEC)=-30788.895 | | E(HARM)=0.000 E(CDIH)=8.943 E(NCS )=0.000 E(NOE )=118.919 | | 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)=-17782.263 E(kin)=3888.620 temperature=175.746 | | Etotal =-21670.883 grad(E)=21.351 E(BOND)=1766.847 E(ANGL)=1303.844 | | E(DIHE)=4096.169 E(IMPR)=302.101 E(VDW )=1409.221 E(ELEC)=-30675.685 | | E(HARM)=0.000 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=118.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.627 E(kin)=31.419 temperature=1.420 | | Etotal =30.768 grad(E)=0.227 E(BOND)=21.283 E(ANGL)=20.391 | | E(DIHE)=6.450 E(IMPR)=10.388 E(VDW )=33.195 E(ELEC)=50.286 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=5.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17611.792 E(kin)=3914.878 temperature=176.933 | | Etotal =-21526.669 grad(E)=21.567 E(BOND)=1783.254 E(ANGL)=1332.176 | | E(DIHE)=4094.332 E(IMPR)=314.752 E(VDW )=1350.759 E(ELEC)=-30530.083 | | E(HARM)=0.000 E(CDIH)=8.284 E(NCS )=0.000 E(NOE )=119.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=212.016 E(kin)=41.447 temperature=1.873 | | Etotal =182.965 grad(E)=0.333 E(BOND)=27.676 E(ANGL)=47.040 | | E(DIHE)=9.356 E(IMPR)=16.792 E(VDW )=69.688 E(ELEC)=170.660 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=7.237 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1024295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1024576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17878.779 E(kin)=3882.174 temperature=175.455 | | Etotal =-21760.953 grad(E)=21.241 E(BOND)=1749.864 E(ANGL)=1314.943 | | E(DIHE)=4081.948 E(IMPR)=297.651 E(VDW )=1439.241 E(ELEC)=-30784.627 | | E(HARM)=0.000 E(CDIH)=11.265 E(NCS )=0.000 E(NOE )=128.763 | | 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)=-17854.704 E(kin)=3879.854 temperature=175.350 | | Etotal =-21734.558 grad(E)=21.272 E(BOND)=1768.305 E(ANGL)=1302.836 | | E(DIHE)=4085.528 E(IMPR)=312.343 E(VDW )=1472.136 E(ELEC)=-30809.137 | | E(HARM)=0.000 E(CDIH)=7.056 E(NCS )=0.000 E(NOE )=126.375 | | 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)=13.582 E(kin)=21.330 temperature=0.964 | | Etotal =23.212 grad(E)=0.202 E(BOND)=17.610 E(ANGL)=20.509 | | E(DIHE)=6.363 E(IMPR)=11.221 E(VDW )=17.103 E(ELEC)=16.639 | | E(HARM)=0.000 E(CDIH)=1.528 E(NCS )=0.000 E(NOE )=5.970 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17692.762 E(kin)=3903.203 temperature=176.405 | | Etotal =-21595.966 grad(E)=21.469 E(BOND)=1778.271 E(ANGL)=1322.396 | | E(DIHE)=4091.397 E(IMPR)=313.949 E(VDW )=1391.218 E(ELEC)=-30623.101 | | E(HARM)=0.000 E(CDIH)=7.875 E(NCS )=0.000 E(NOE )=122.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=207.705 E(kin)=39.617 temperature=1.790 | | Etotal =179.168 grad(E)=0.327 E(BOND)=25.762 E(ANGL)=42.505 | | E(DIHE)=9.438 E(IMPR)=15.207 E(VDW )=81.295 E(ELEC)=191.868 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=7.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1025613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1025979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17834.280 E(kin)=3875.030 temperature=175.132 | | Etotal =-21709.310 grad(E)=21.391 E(BOND)=1728.609 E(ANGL)=1320.882 | | E(DIHE)=4093.670 E(IMPR)=323.774 E(VDW )=1441.007 E(ELEC)=-30748.531 | | E(HARM)=0.000 E(CDIH)=10.201 E(NCS )=0.000 E(NOE )=121.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17854.914 E(kin)=3866.691 temperature=174.755 | | Etotal =-21721.606 grad(E)=21.300 E(BOND)=1745.656 E(ANGL)=1317.974 | | E(DIHE)=4079.408 E(IMPR)=316.139 E(VDW )=1427.309 E(ELEC)=-30739.060 | | E(HARM)=0.000 E(CDIH)=8.114 E(NCS )=0.000 E(NOE )=122.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.556 E(kin)=14.869 temperature=0.672 | | Etotal =19.843 grad(E)=0.108 E(BOND)=18.506 E(ANGL)=14.064 | | E(DIHE)=5.868 E(IMPR)=13.489 E(VDW )=11.188 E(ELEC)=25.768 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=5.722 | | E(COUP)=0.000 E(CARB)=0.000 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)=-17733.300 E(kin)=3894.075 temperature=175.992 | | Etotal =-21627.376 grad(E)=21.427 E(BOND)=1770.117 E(ANGL)=1321.290 | | E(DIHE)=4088.400 E(IMPR)=314.496 E(VDW )=1400.241 E(ELEC)=-30652.090 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=122.235 | | 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 200 steps ----------------------- | E(kin)+E(total)=193.252 E(kin)=38.501 temperature=1.740 | | Etotal =164.724 grad(E)=0.297 E(BOND)=27.979 E(ANGL)=37.525 | | E(DIHE)=10.117 E(IMPR)=14.827 E(VDW )=72.334 E(ELEC)=174.061 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=7.106 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.02802 -0.01371 -0.01469 ang. mom. [amu A/ps] :-167036.25044 10162.12335 176572.05519 kin. ener. [Kcal/mol] : 0.52722 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-18339.616 E(kin)=3323.282 temperature=150.195 | | Etotal =-21662.899 grad(E)=21.543 E(BOND)=1713.521 E(ANGL)=1370.573 | | E(DIHE)=4093.670 E(IMPR)=335.582 E(VDW )=1441.007 E(ELEC)=-30748.531 | | E(HARM)=0.000 E(CDIH)=10.201 E(NCS )=0.000 E(NOE )=121.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18959.732 E(kin)=3313.864 temperature=149.770 | | Etotal =-22273.596 grad(E)=19.938 E(BOND)=1622.569 E(ANGL)=1182.349 | | E(DIHE)=4098.548 E(IMPR)=279.971 E(VDW )=1424.809 E(ELEC)=-31018.011 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=129.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18735.660 E(kin)=3393.391 temperature=153.364 | | Etotal =-22129.051 grad(E)=20.200 E(BOND)=1631.872 E(ANGL)=1211.434 | | E(DIHE)=4089.291 E(IMPR)=300.294 E(VDW )=1400.924 E(ELEC)=-30889.722 | | E(HARM)=0.000 E(CDIH)=6.926 E(NCS )=0.000 E(NOE )=119.931 | | 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 50 steps ----------------------- | E(kin)+E(total)=194.235 E(kin)=46.144 temperature=2.085 | | Etotal =160.616 grad(E)=0.333 E(BOND)=40.197 E(ANGL)=41.651 | | E(DIHE)=4.975 E(IMPR)=15.660 E(VDW )=20.517 E(ELEC)=78.623 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=3.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1026609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1026860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19007.284 E(kin)=3300.133 temperature=149.149 | | Etotal =-22307.417 grad(E)=19.811 E(BOND)=1644.832 E(ANGL)=1163.614 | | E(DIHE)=4086.267 E(IMPR)=281.740 E(VDW )=1538.128 E(ELEC)=-31157.318 | | E(HARM)=0.000 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=127.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19009.612 E(kin)=3324.086 temperature=150.232 | | Etotal =-22333.698 grad(E)=19.801 E(BOND)=1611.587 E(ANGL)=1173.096 | | E(DIHE)=4082.673 E(IMPR)=278.390 E(VDW )=1474.804 E(ELEC)=-31084.019 | | E(HARM)=0.000 E(CDIH)=7.708 E(NCS )=0.000 E(NOE )=122.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.331 E(kin)=22.989 temperature=1.039 | | Etotal =20.974 grad(E)=0.139 E(BOND)=33.522 E(ANGL)=17.639 | | E(DIHE)=5.014 E(IMPR)=8.624 E(VDW )=34.268 E(ELEC)=41.682 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=4.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18872.636 E(kin)=3358.738 temperature=151.798 | | Etotal =-22231.374 grad(E)=20.001 E(BOND)=1621.729 E(ANGL)=1192.265 | | E(DIHE)=4085.982 E(IMPR)=289.342 E(VDW )=1437.864 E(ELEC)=-30986.870 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=120.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.361 E(kin)=50.296 temperature=2.273 | | Etotal =153.587 grad(E)=0.324 E(BOND)=38.375 E(ANGL)=37.289 | | E(DIHE)=5.991 E(IMPR)=16.726 E(VDW )=46.499 E(ELEC)=115.747 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=4.362 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1027580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1028276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1029037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19000.921 E(kin)=3349.138 temperature=151.364 | | Etotal =-22350.058 grad(E)=19.476 E(BOND)=1607.752 E(ANGL)=1176.295 | | E(DIHE)=4084.962 E(IMPR)=267.659 E(VDW )=1449.265 E(ELEC)=-31064.466 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=121.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19010.722 E(kin)=3318.847 temperature=149.995 | | Etotal =-22329.569 grad(E)=19.792 E(BOND)=1612.670 E(ANGL)=1181.577 | | E(DIHE)=4090.597 E(IMPR)=274.923 E(VDW )=1471.542 E(ELEC)=-31081.727 | | E(HARM)=0.000 E(CDIH)=6.466 E(NCS )=0.000 E(NOE )=114.383 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.704 E(kin)=18.761 temperature=0.848 | | Etotal =20.084 grad(E)=0.128 E(BOND)=28.925 E(ANGL)=15.723 | | E(DIHE)=5.831 E(IMPR)=7.369 E(VDW )=27.624 E(ELEC)=39.342 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=6.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18918.665 E(kin)=3345.441 temperature=151.197 | | Etotal =-22264.106 grad(E)=19.931 E(BOND)=1618.710 E(ANGL)=1188.702 | | E(DIHE)=4087.521 E(IMPR)=284.536 E(VDW )=1449.090 E(ELEC)=-31018.489 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=118.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.618 E(kin)=46.448 temperature=2.099 | | Etotal =134.175 grad(E)=0.292 E(BOND)=35.761 E(ANGL)=32.168 | | E(DIHE)=6.324 E(IMPR)=15.837 E(VDW )=44.135 E(ELEC)=106.990 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=6.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1029821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1030496 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19064.386 E(kin)=3354.325 temperature=151.598 | | Etotal =-22418.710 grad(E)=19.647 E(BOND)=1609.989 E(ANGL)=1151.863 | | E(DIHE)=4093.946 E(IMPR)=281.062 E(VDW )=1447.892 E(ELEC)=-31133.517 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=122.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19031.846 E(kin)=3327.582 temperature=150.390 | | Etotal =-22359.428 grad(E)=19.753 E(BOND)=1602.640 E(ANGL)=1176.251 | | E(DIHE)=4091.225 E(IMPR)=282.989 E(VDW )=1411.959 E(ELEC)=-31047.561 | | E(HARM)=0.000 E(CDIH)=7.693 E(NCS )=0.000 E(NOE )=115.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.041 E(kin)=22.612 temperature=1.022 | | Etotal =31.678 grad(E)=0.136 E(BOND)=29.886 E(ANGL)=19.312 | | E(DIHE)=4.065 E(IMPR)=7.824 E(VDW )=20.990 E(ELEC)=43.709 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=6.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18946.960 E(kin)=3340.976 temperature=150.995 | | Etotal =-22287.936 grad(E)=19.887 E(BOND)=1614.692 E(ANGL)=1185.589 | | E(DIHE)=4088.447 E(IMPR)=284.149 E(VDW )=1439.807 E(ELEC)=-31025.757 | | E(HARM)=0.000 E(CDIH)=7.198 E(NCS )=0.000 E(NOE )=117.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.921 E(kin)=42.493 temperature=1.920 | | Etotal =124.325 grad(E)=0.273 E(BOND)=35.084 E(ANGL)=29.973 | | E(DIHE)=6.058 E(IMPR)=14.278 E(VDW )=42.773 E(ELEC)=96.028 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=6.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : -0.03361 -0.00407 -0.01710 ang. mom. [amu A/ps] :-105210.33219 175279.10734 38968.17185 kin. ener. [Kcal/mol] : 0.63801 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-19578.816 E(kin)=2787.575 temperature=125.984 | | Etotal =-22366.391 grad(E)=19.864 E(BOND)=1609.989 E(ANGL)=1196.446 | | E(DIHE)=4093.946 E(IMPR)=288.798 E(VDW )=1447.892 E(ELEC)=-31133.517 | | E(HARM)=0.000 E(CDIH)=7.422 E(NCS )=0.000 E(NOE )=122.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1031419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1032324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20168.667 E(kin)=2826.620 temperature=127.749 | | Etotal =-22995.286 grad(E)=18.024 E(BOND)=1516.661 E(ANGL)=1024.914 | | E(DIHE)=4090.808 E(IMPR)=242.796 E(VDW )=1498.934 E(ELEC)=-31486.312 | | E(HARM)=0.000 E(CDIH)=6.202 E(NCS )=0.000 E(NOE )=110.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19957.234 E(kin)=2837.703 temperature=128.250 | | Etotal =-22794.936 grad(E)=18.599 E(BOND)=1500.167 E(ANGL)=1077.288 | | E(DIHE)=4089.898 E(IMPR)=259.249 E(VDW )=1452.819 E(ELEC)=-31291.346 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=110.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=178.530 E(kin)=42.625 temperature=1.926 | | Etotal =146.306 grad(E)=0.354 E(BOND)=33.588 E(ANGL)=35.393 | | E(DIHE)=3.929 E(IMPR)=10.582 E(VDW )=21.862 E(ELEC)=113.040 | | E(HARM)=0.000 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1033139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1033921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20289.118 E(kin)=2787.207 temperature=125.968 | | Etotal =-23076.326 grad(E)=17.805 E(BOND)=1512.427 E(ANGL)=1001.048 | | E(DIHE)=4087.227 E(IMPR)=279.138 E(VDW )=1626.745 E(ELEC)=-31699.744 | | E(HARM)=0.000 E(CDIH)=6.559 E(NCS )=0.000 E(NOE )=110.272 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-20239.408 E(kin)=2779.368 temperature=125.613 | | Etotal =-23018.776 grad(E)=18.143 E(BOND)=1477.944 E(ANGL)=1042.527 | | E(DIHE)=4085.541 E(IMPR)=252.458 E(VDW )=1586.806 E(ELEC)=-31582.728 | | E(HARM)=0.000 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=112.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.170 E(kin)=16.382 temperature=0.740 | | Etotal =33.281 grad(E)=0.179 E(BOND)=33.762 E(ANGL)=17.997 | | E(DIHE)=4.023 E(IMPR)=10.110 E(VDW )=31.077 E(ELEC)=73.905 | | E(HARM)=0.000 E(CDIH)=1.464 E(NCS )=0.000 E(NOE )=7.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20098.321 E(kin)=2808.536 temperature=126.932 | | Etotal =-22906.856 grad(E)=18.371 E(BOND)=1489.055 E(ANGL)=1059.907 | | E(DIHE)=4087.720 E(IMPR)=255.853 E(VDW )=1519.812 E(ELEC)=-31437.037 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=111.120 | | 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 100 steps ----------------------- | E(kin)+E(total)=190.682 E(kin)=43.513 temperature=1.967 | | Etotal =154.216 grad(E)=0.362 E(BOND)=35.461 E(ANGL)=33.020 | | E(DIHE)=4.534 E(IMPR)=10.891 E(VDW )=72.180 E(ELEC)=174.200 | | E(HARM)=0.000 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=5.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1035023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1036512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20262.731 E(kin)=2759.408 temperature=124.711 | | Etotal =-23022.140 grad(E)=18.107 E(BOND)=1503.640 E(ANGL)=1024.640 | | E(DIHE)=4102.135 E(IMPR)=239.579 E(VDW )=1660.310 E(ELEC)=-31688.480 | | E(HARM)=0.000 E(CDIH)=7.169 E(NCS )=0.000 E(NOE )=128.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20275.234 E(kin)=2762.067 temperature=124.831 | | Etotal =-23037.301 grad(E)=18.091 E(BOND)=1476.156 E(ANGL)=1039.745 | | E(DIHE)=4084.900 E(IMPR)=246.960 E(VDW )=1634.000 E(ELEC)=-31646.169 | | E(HARM)=0.000 E(CDIH)=7.294 E(NCS )=0.000 E(NOE )=119.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.979 E(kin)=15.744 temperature=0.712 | | Etotal =21.203 grad(E)=0.141 E(BOND)=31.842 E(ANGL)=18.997 | | E(DIHE)=6.252 E(IMPR)=12.279 E(VDW )=18.458 E(ELEC)=41.294 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=6.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20157.292 E(kin)=2793.046 temperature=126.232 | | Etotal =-22950.338 grad(E)=18.278 E(BOND)=1484.756 E(ANGL)=1053.187 | | E(DIHE)=4086.780 E(IMPR)=252.889 E(VDW )=1557.875 E(ELEC)=-31506.748 | | E(HARM)=0.000 E(CDIH)=6.906 E(NCS )=0.000 E(NOE )=114.018 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=176.832 E(kin)=42.717 temperature=1.931 | | Etotal =140.663 grad(E)=0.333 E(BOND)=34.832 E(ANGL)=30.619 | | E(DIHE)=5.339 E(IMPR)=12.121 E(VDW )=80.526 E(ELEC)=174.694 | | E(HARM)=0.000 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=7.494 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1037934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1038592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20266.688 E(kin)=2726.695 temperature=123.233 | | Etotal =-22993.382 grad(E)=18.268 E(BOND)=1508.322 E(ANGL)=1044.924 | | E(DIHE)=4095.775 E(IMPR)=261.923 E(VDW )=1650.826 E(ELEC)=-31679.367 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=118.550 | | 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)=-20286.201 E(kin)=2765.968 temperature=125.008 | | Etotal =-23052.169 grad(E)=18.071 E(BOND)=1477.366 E(ANGL)=1038.307 | | E(DIHE)=4094.440 E(IMPR)=253.829 E(VDW )=1640.084 E(ELEC)=-31676.028 | | E(HARM)=0.000 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=113.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.726 E(kin)=20.041 temperature=0.906 | | Etotal =23.719 grad(E)=0.165 E(BOND)=28.809 E(ANGL)=15.175 | | E(DIHE)=5.229 E(IMPR)=6.221 E(VDW )=6.789 E(ELEC)=27.832 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=5.832 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20189.519 E(kin)=2786.277 temperature=125.926 | | Etotal =-22975.796 grad(E)=18.226 E(BOND)=1482.908 E(ANGL)=1049.467 | | E(DIHE)=4088.695 E(IMPR)=253.124 E(VDW )=1578.427 E(ELEC)=-31549.068 | | E(HARM)=0.000 E(CDIH)=6.665 E(NCS )=0.000 E(NOE )=113.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.163 E(kin)=40.080 temperature=1.811 | | Etotal =130.095 grad(E)=0.313 E(BOND)=33.581 E(ANGL)=28.324 | | E(DIHE)=6.262 E(IMPR)=10.956 E(VDW )=78.371 E(ELEC)=168.687 | | E(HARM)=0.000 E(CDIH)=1.437 E(NCS )=0.000 E(NOE )=7.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.00416 -0.00496 -0.00726 ang. mom. [amu A/ps] : 61887.06455 70653.29934 -6734.09554 kin. ener. [Kcal/mol] : 0.04196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-20753.849 E(kin)=2202.912 temperature=99.560 | | Etotal =-22956.760 grad(E)=18.407 E(BOND)=1508.322 E(ANGL)=1081.546 | | E(DIHE)=4095.775 E(IMPR)=261.923 E(VDW )=1650.826 E(ELEC)=-31679.367 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=118.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1039608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1040156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-21409.281 E(kin)=2228.439 temperature=100.714 | | Etotal =-23637.720 grad(E)=16.408 E(BOND)=1370.953 E(ANGL)=905.633 | | E(DIHE)=4093.606 E(IMPR)=216.981 E(VDW )=1680.538 E(ELEC)=-32032.923 | | E(HARM)=0.000 E(CDIH)=6.174 E(NCS )=0.000 E(NOE )=121.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21164.341 E(kin)=2292.350 temperature=103.603 | | Etotal =-23456.690 grad(E)=16.840 E(BOND)=1375.780 E(ANGL)=951.273 | | E(DIHE)=4089.658 E(IMPR)=231.412 E(VDW )=1624.478 E(ELEC)=-31851.909 | | E(HARM)=0.000 E(CDIH)=6.822 E(NCS )=0.000 E(NOE )=115.795 | | 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)=203.112 E(kin)=43.704 temperature=1.975 | | Etotal =169.332 grad(E)=0.421 E(BOND)=33.272 E(ANGL)=35.358 | | E(DIHE)=9.191 E(IMPR)=10.375 E(VDW )=24.374 E(ELEC)=104.754 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=6.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1040678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1041084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-21486.054 E(kin)=2219.452 temperature=100.308 | | Etotal =-23705.506 grad(E)=16.216 E(BOND)=1376.620 E(ANGL)=879.379 | | E(DIHE)=4097.219 E(IMPR)=222.852 E(VDW )=1727.827 E(ELEC)=-32121.121 | | E(HARM)=0.000 E(CDIH)=7.436 E(NCS )=0.000 E(NOE )=104.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21453.761 E(kin)=2221.449 temperature=100.398 | | Etotal =-23675.211 grad(E)=16.321 E(BOND)=1343.374 E(ANGL)=909.720 | | E(DIHE)=4089.377 E(IMPR)=217.824 E(VDW )=1710.313 E(ELEC)=-32066.809 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=114.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.967 E(kin)=19.457 temperature=0.879 | | Etotal =28.443 grad(E)=0.208 E(BOND)=23.195 E(ANGL)=16.850 | | E(DIHE)=3.897 E(IMPR)=4.933 E(VDW )=16.399 E(ELEC)=30.161 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=5.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-21309.051 E(kin)=2256.899 temperature=102.000 | | Etotal =-23565.950 grad(E)=16.581 E(BOND)=1359.577 E(ANGL)=930.497 | | E(DIHE)=4089.518 E(IMPR)=224.618 E(VDW )=1667.396 E(ELEC)=-31959.359 | | E(HARM)=0.000 E(CDIH)=6.519 E(NCS )=0.000 E(NOE )=115.284 | | 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)=204.529 E(kin)=49.000 temperature=2.215 | | Etotal =163.337 grad(E)=0.422 E(BOND)=32.940 E(ANGL)=34.622 | | E(DIHE)=7.061 E(IMPR)=10.590 E(VDW )=47.680 E(ELEC)=132.238 | | E(HARM)=0.000 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=5.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1041695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1042467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21505.955 E(kin)=2214.880 temperature=100.101 | | Etotal =-23720.835 grad(E)=16.284 E(BOND)=1371.608 E(ANGL)=906.981 | | E(DIHE)=4084.673 E(IMPR)=218.752 E(VDW )=1662.028 E(ELEC)=-32082.115 | | E(HARM)=0.000 E(CDIH)=7.376 E(NCS )=0.000 E(NOE )=109.863 | | 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)=-21507.944 E(kin)=2215.290 temperature=100.120 | | Etotal =-23723.234 grad(E)=16.227 E(BOND)=1336.433 E(ANGL)=908.554 | | E(DIHE)=4086.327 E(IMPR)=217.112 E(VDW )=1684.069 E(ELEC)=-32070.462 | | E(HARM)=0.000 E(CDIH)=6.623 E(NCS )=0.000 E(NOE )=108.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.776 E(kin)=12.661 temperature=0.572 | | Etotal =13.912 grad(E)=0.113 E(BOND)=25.638 E(ANGL)=14.486 | | E(DIHE)=4.506 E(IMPR)=5.636 E(VDW )=34.713 E(ELEC)=41.843 | | E(HARM)=0.000 E(CDIH)=1.070 E(NCS )=0.000 E(NOE )=3.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-21375.349 E(kin)=2243.030 temperature=101.374 | | Etotal =-23618.378 grad(E)=16.463 E(BOND)=1351.862 E(ANGL)=923.182 | | E(DIHE)=4088.454 E(IMPR)=222.116 E(VDW )=1672.954 E(ELEC)=-31996.393 | | E(HARM)=0.000 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=112.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.618 E(kin)=45.154 temperature=2.041 | | Etotal =152.800 grad(E)=0.388 E(BOND)=32.581 E(ANGL)=31.242 | | E(DIHE)=6.501 E(IMPR)=9.893 E(VDW )=44.487 E(ELEC)=122.412 | | E(HARM)=0.000 E(CDIH)=1.045 E(NCS )=0.000 E(NOE )=6.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1043037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1043590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-21465.414 E(kin)=2183.305 temperature=98.674 | | Etotal =-23648.719 grad(E)=16.486 E(BOND)=1354.601 E(ANGL)=953.802 | | E(DIHE)=4102.053 E(IMPR)=229.816 E(VDW )=1706.331 E(ELEC)=-32116.054 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=114.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-21487.717 E(kin)=2207.093 temperature=99.749 | | Etotal =-23694.810 grad(E)=16.252 E(BOND)=1338.746 E(ANGL)=923.210 | | E(DIHE)=4096.031 E(IMPR)=221.882 E(VDW )=1689.287 E(ELEC)=-32079.597 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=110.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.930 E(kin)=15.153 temperature=0.685 | | Etotal =22.151 grad(E)=0.144 E(BOND)=20.625 E(ANGL)=12.811 | | E(DIHE)=4.221 E(IMPR)=4.399 E(VDW )=16.747 E(ELEC)=22.204 | | E(HARM)=0.000 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=3.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-21403.441 E(kin)=2234.045 temperature=100.968 | | Etotal =-23637.486 grad(E)=16.410 E(BOND)=1348.583 E(ANGL)=923.189 | | E(DIHE)=4090.348 E(IMPR)=222.058 E(VDW )=1677.037 E(ELEC)=-32017.194 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=112.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=173.116 E(kin)=42.763 temperature=1.933 | | Etotal =136.854 grad(E)=0.356 E(BOND)=30.574 E(ANGL)=27.804 | | E(DIHE)=6.850 E(IMPR)=8.846 E(VDW )=40.056 E(ELEC)=112.516 | | E(HARM)=0.000 E(CDIH)=1.116 E(NCS )=0.000 E(NOE )=5.789 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.00512 -0.00497 0.00131 ang. mom. [amu A/ps] : -63146.60297 116872.81062 53616.15339 kin. ener. [Kcal/mol] : 0.02335 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-21981.970 E(kin)=1666.749 temperature=75.329 | | Etotal =-23648.719 grad(E)=16.486 E(BOND)=1354.601 E(ANGL)=953.802 | | E(DIHE)=4102.053 E(IMPR)=229.816 E(VDW )=1706.331 E(ELEC)=-32116.054 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=114.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1044559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-22595.893 E(kin)=1671.532 temperature=75.545 | | Etotal =-24267.424 grad(E)=14.438 E(BOND)=1240.889 E(ANGL)=815.202 | | E(DIHE)=4069.532 E(IMPR)=192.203 E(VDW )=1718.984 E(ELEC)=-32417.485 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=105.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22375.366 E(kin)=1733.917 temperature=78.364 | | Etotal =-24109.282 grad(E)=14.751 E(BOND)=1234.500 E(ANGL)=825.212 | | E(DIHE)=4082.869 E(IMPR)=196.306 E(VDW )=1692.310 E(ELEC)=-32257.114 | | E(HARM)=0.000 E(CDIH)=4.975 E(NCS )=0.000 E(NOE )=111.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=186.267 E(kin)=44.663 temperature=2.019 | | Etotal =151.682 grad(E)=0.466 E(BOND)=32.424 E(ANGL)=32.551 | | E(DIHE)=7.766 E(IMPR)=10.132 E(VDW )=14.722 E(ELEC)=102.577 | | E(HARM)=0.000 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=2.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1045158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1045858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-22691.680 E(kin)=1660.960 temperature=75.067 | | Etotal =-24352.640 grad(E)=14.019 E(BOND)=1240.963 E(ANGL)=772.996 | | E(DIHE)=4084.505 E(IMPR)=187.877 E(VDW )=1786.701 E(ELEC)=-32534.597 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=103.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22658.288 E(kin)=1670.369 temperature=75.492 | | Etotal =-24328.657 grad(E)=14.183 E(BOND)=1212.509 E(ANGL)=789.784 | | E(DIHE)=4078.529 E(IMPR)=185.220 E(VDW )=1774.090 E(ELEC)=-32479.408 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=104.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.241 E(kin)=14.858 temperature=0.672 | | Etotal =26.824 grad(E)=0.207 E(BOND)=25.925 E(ANGL)=12.784 | | E(DIHE)=4.787 E(IMPR)=4.813 E(VDW )=25.628 E(ELEC)=48.397 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=3.782 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-22516.827 E(kin)=1702.143 temperature=76.928 | | Etotal =-24218.970 grad(E)=14.467 E(BOND)=1223.504 E(ANGL)=807.498 | | E(DIHE)=4080.699 E(IMPR)=190.763 E(VDW )=1733.200 E(ELEC)=-32368.261 | | E(HARM)=0.000 E(CDIH)=5.430 E(NCS )=0.000 E(NOE )=108.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.314 E(kin)=46.015 temperature=2.080 | | Etotal =154.579 grad(E)=0.459 E(BOND)=31.347 E(ANGL)=30.419 | | E(DIHE)=6.806 E(IMPR)=9.677 E(VDW )=45.921 E(ELEC)=137.061 | | E(HARM)=0.000 E(CDIH)=1.502 E(NCS )=0.000 E(NOE )=4.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1046694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1046917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-22697.401 E(kin)=1671.779 temperature=75.556 | | Etotal =-24369.180 grad(E)=14.058 E(BOND)=1228.271 E(ANGL)=788.021 | | E(DIHE)=4073.640 E(IMPR)=190.675 E(VDW )=1828.905 E(ELEC)=-32596.612 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=115.190 | | 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)=-22702.304 E(kin)=1660.459 temperature=75.044 | | Etotal =-24362.762 grad(E)=14.102 E(BOND)=1209.773 E(ANGL)=780.491 | | E(DIHE)=4079.434 E(IMPR)=183.501 E(VDW )=1816.857 E(ELEC)=-32548.232 | | E(HARM)=0.000 E(CDIH)=5.025 E(NCS )=0.000 E(NOE )=110.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.515 E(kin)=11.613 temperature=0.525 | | Etotal =13.183 grad(E)=0.113 E(BOND)=23.600 E(ANGL)=10.069 | | E(DIHE)=4.231 E(IMPR)=5.146 E(VDW )=23.041 E(ELEC)=35.010 | | E(HARM)=0.000 E(CDIH)=1.156 E(NCS )=0.000 E(NOE )=3.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-22578.653 E(kin)=1688.248 temperature=76.300 | | Etotal =-24266.901 grad(E)=14.345 E(BOND)=1218.927 E(ANGL)=798.496 | | E(DIHE)=4080.277 E(IMPR)=188.342 E(VDW )=1761.086 E(ELEC)=-32428.251 | | E(HARM)=0.000 E(CDIH)=5.295 E(NCS )=0.000 E(NOE )=108.928 | | 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)=181.220 E(kin)=42.926 temperature=1.940 | | Etotal =143.466 grad(E)=0.418 E(BOND)=29.709 E(ANGL)=28.509 | | E(DIHE)=6.099 E(IMPR)=9.109 E(VDW )=56.018 E(ELEC)=141.881 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=4.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1047464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-22667.787 E(kin)=1645.581 temperature=74.372 | | Etotal =-24313.368 grad(E)=14.273 E(BOND)=1226.678 E(ANGL)=816.845 | | E(DIHE)=4074.348 E(IMPR)=197.856 E(VDW )=1770.405 E(ELEC)=-32514.721 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=111.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-22694.737 E(kin)=1655.526 temperature=74.821 | | Etotal =-24350.263 grad(E)=14.125 E(BOND)=1206.491 E(ANGL)=788.602 | | E(DIHE)=4074.884 E(IMPR)=189.792 E(VDW )=1783.336 E(ELEC)=-32506.282 | | E(HARM)=0.000 E(CDIH)=5.881 E(NCS )=0.000 E(NOE )=107.033 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.695 E(kin)=10.012 temperature=0.453 | | Etotal =19.870 grad(E)=0.090 E(BOND)=24.645 E(ANGL)=11.693 | | E(DIHE)=6.331 E(IMPR)=3.933 E(VDW )=13.768 E(ELEC)=31.791 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=3.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-22607.674 E(kin)=1680.067 temperature=75.931 | | Etotal =-24287.741 grad(E)=14.290 E(BOND)=1215.818 E(ANGL)=796.022 | | E(DIHE)=4078.929 E(IMPR)=188.705 E(VDW )=1766.648 E(ELEC)=-32447.759 | | E(HARM)=0.000 E(CDIH)=5.441 E(NCS )=0.000 E(NOE )=108.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.958 E(kin)=40.098 temperature=1.812 | | Etotal =129.764 grad(E)=0.377 E(BOND)=29.031 E(ANGL)=25.731 | | E(DIHE)=6.586 E(IMPR)=8.154 E(VDW )=49.937 E(ELEC)=128.421 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=4.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.00629 0.00345 -0.00169 ang. mom. [amu A/ps] : -21415.16965 -49262.47299 130994.47949 kin. ener. [Kcal/mol] : 0.02408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-23213.908 E(kin)=1099.460 temperature=49.690 | | Etotal =-24313.368 grad(E)=14.273 E(BOND)=1226.678 E(ANGL)=816.845 | | E(DIHE)=4074.348 E(IMPR)=197.856 E(VDW )=1770.405 E(ELEC)=-32514.721 | | E(HARM)=0.000 E(CDIH)=3.542 E(NCS )=0.000 E(NOE )=111.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-23827.123 E(kin)=1134.061 temperature=51.254 | | Etotal =-24961.184 grad(E)=11.516 E(BOND)=1113.362 E(ANGL)=667.369 | | E(DIHE)=4063.737 E(IMPR)=154.339 E(VDW )=1801.053 E(ELEC)=-32873.169 | | E(HARM)=0.000 E(CDIH)=2.510 E(NCS )=0.000 E(NOE )=109.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23599.421 E(kin)=1181.010 temperature=53.376 | | Etotal =-24780.431 grad(E)=12.099 E(BOND)=1096.409 E(ANGL)=689.000 | | E(DIHE)=4070.410 E(IMPR)=165.841 E(VDW )=1743.956 E(ELEC)=-32658.504 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=107.587 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=185.873 E(kin)=40.046 temperature=1.810 | | Etotal =153.891 grad(E)=0.550 E(BOND)=39.173 E(ANGL)=29.847 | | E(DIHE)=6.368 E(IMPR)=5.694 E(VDW )=24.427 E(ELEC)=100.432 | | E(HARM)=0.000 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=2.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1048623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-23904.490 E(kin)=1117.078 temperature=50.486 | | Etotal =-25021.568 grad(E)=11.175 E(BOND)=1115.320 E(ANGL)=638.608 | | E(DIHE)=4076.908 E(IMPR)=151.240 E(VDW )=1896.684 E(ELEC)=-33010.730 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=104.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23869.628 E(kin)=1115.047 temperature=50.394 | | Etotal =-24984.675 grad(E)=11.440 E(BOND)=1074.998 E(ANGL)=653.144 | | E(DIHE)=4072.543 E(IMPR)=152.178 E(VDW )=1867.880 E(ELEC)=-32913.109 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=103.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.346 E(kin)=12.061 temperature=0.545 | | Etotal =21.565 grad(E)=0.221 E(BOND)=27.217 E(ANGL)=11.204 | | E(DIHE)=3.880 E(IMPR)=3.289 E(VDW )=21.617 E(ELEC)=41.472 | | E(HARM)=0.000 E(CDIH)=0.918 E(NCS )=0.000 E(NOE )=2.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-23734.525 E(kin)=1148.029 temperature=51.885 | | Etotal =-24882.553 grad(E)=11.769 E(BOND)=1085.703 E(ANGL)=671.072 | | E(DIHE)=4071.477 E(IMPR)=159.009 E(VDW )=1805.918 E(ELEC)=-32785.807 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=105.655 | | E(COUP)=0.000 E(CARB)=0.000 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)=188.933 E(kin)=44.298 temperature=2.002 | | Etotal =150.009 grad(E)=0.533 E(BOND)=35.388 E(ANGL)=28.803 | | E(DIHE)=5.380 E(IMPR)=8.264 E(VDW )=66.115 E(ELEC)=148.691 | | E(HARM)=0.000 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=3.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1049702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1050219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-23899.358 E(kin)=1112.801 temperature=50.293 | | Etotal =-25012.159 grad(E)=11.231 E(BOND)=1089.235 E(ANGL)=642.925 | | E(DIHE)=4076.895 E(IMPR)=154.446 E(VDW )=1919.008 E(ELEC)=-33003.951 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=102.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-23912.976 E(kin)=1105.575 temperature=49.966 | | Etotal =-25018.551 grad(E)=11.329 E(BOND)=1071.932 E(ANGL)=649.247 | | E(DIHE)=4073.294 E(IMPR)=152.121 E(VDW )=1918.985 E(ELEC)=-32993.957 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=105.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.334 E(kin)=9.639 temperature=0.436 | | Etotal =11.873 grad(E)=0.126 E(BOND)=26.873 E(ANGL)=10.684 | | E(DIHE)=2.354 E(IMPR)=3.679 E(VDW )=7.102 E(ELEC)=27.125 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=4.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-23794.008 E(kin)=1133.877 temperature=51.245 | | Etotal =-24927.886 grad(E)=11.623 E(BOND)=1081.113 E(ANGL)=663.797 | | E(DIHE)=4072.082 E(IMPR)=156.713 E(VDW )=1843.607 E(ELEC)=-32855.190 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=105.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.747 E(kin)=41.710 temperature=1.885 | | Etotal =138.415 grad(E)=0.488 E(BOND)=33.432 E(ANGL)=26.400 | | E(DIHE)=4.677 E(IMPR)=7.783 E(VDW )=75.973 E(ELEC)=156.885 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=3.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 1051285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1051626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-23845.629 E(kin)=1084.836 temperature=49.029 | | Etotal =-24930.464 grad(E)=11.793 E(BOND)=1115.341 E(ANGL)=659.327 | | E(DIHE)=4083.905 E(IMPR)=158.994 E(VDW )=1838.323 E(ELEC)=-32895.992 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=104.891 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-23878.894 E(kin)=1099.677 temperature=49.700 | | Etotal =-24978.571 grad(E)=11.411 E(BOND)=1068.025 E(ANGL)=656.889 | | E(DIHE)=4078.915 E(IMPR)=153.344 E(VDW )=1856.113 E(ELEC)=-32898.952 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=103.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.423 E(kin)=7.990 temperature=0.361 | | Etotal =20.422 grad(E)=0.119 E(BOND)=24.871 E(ANGL)=8.018 | | E(DIHE)=3.284 E(IMPR)=3.521 E(VDW )=23.608 E(ELEC)=43.780 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=2.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-23815.230 E(kin)=1125.327 temperature=50.859 | | Etotal =-24940.557 grad(E)=11.570 E(BOND)=1077.841 E(ANGL)=662.070 | | E(DIHE)=4073.790 E(IMPR)=155.871 E(VDW )=1846.734 E(ELEC)=-32866.131 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=104.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.792 E(kin)=39.243 temperature=1.774 | | Etotal =122.291 grad(E)=0.436 E(BOND)=32.016 E(ANGL)=23.404 | | E(DIHE)=5.278 E(IMPR)=7.118 E(VDW )=67.064 E(ELEC)=138.917 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=3.605 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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 7423 SELRPN: 1477 atoms have been selected out of 7423 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 7423 SELRPN: 1477 atoms have been selected out of 7423 SELRPN: 1477 atoms have been selected out of 7423 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 SELRPN: 7423 atoms have been selected out of 7423 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 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 SELRPN: 8 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 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 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 SELRPN: 26 atoms have been selected out of 7423 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 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 SELRPN: 2 atoms have been selected out of 7423 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 170 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 170 atoms have been selected out of 7423 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 187 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 169 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 84 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 SELRPN: 188 atoms have been selected out of 7423 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 7423 atoms have been selected out of 7423 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= 22269 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 velocity [A/ps] : 0.00359 -0.00521 -0.00219 ang. mom. [amu A/ps] : -12305.38057 41065.48911 -9900.18674 kin. ener. [Kcal/mol] : 0.01987 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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)=-24367.015 E(kin)=563.449 temperature=25.465 | | Etotal =-24930.464 grad(E)=11.793 E(BOND)=1115.341 E(ANGL)=659.327 | | E(DIHE)=4083.905 E(IMPR)=158.994 E(VDW )=1838.323 E(ELEC)=-32895.992 | | E(HARM)=0.000 E(CDIH)=4.747 E(NCS )=0.000 E(NOE )=104.891 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-25007.475 E(kin)=573.859 temperature=25.936 | | Etotal =-25581.334 grad(E)=8.099 E(BOND)=963.724 E(ANGL)=524.372 | | E(DIHE)=4067.375 E(IMPR)=121.524 E(VDW )=1920.769 E(ELEC)=-33281.969 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=98.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-24781.631 E(kin)=630.723 temperature=28.505 | | Etotal =-25412.354 grad(E)=8.825 E(BOND)=961.972 E(ANGL)=554.517 | | E(DIHE)=4075.761 E(IMPR)=128.394 E(VDW )=1845.834 E(ELEC)=-33083.290 | | E(HARM)=0.000 E(CDIH)=3.475 E(NCS )=0.000 E(NOE )=100.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.403 E(kin)=44.951 temperature=2.032 | | Etotal =154.035 grad(E)=0.734 E(BOND)=33.422 E(ANGL)=30.311 | | E(DIHE)=4.275 E(IMPR)=6.004 E(VDW )=36.613 E(ELEC)=131.348 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=1.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1052021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 1052459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-25092.796 E(kin)=556.720 temperature=25.161 | | Etotal =-25649.515 grad(E)=7.653 E(BOND)=972.411 E(ANGL)=503.649 | | E(DIHE)=4075.056 E(IMPR)=118.442 E(VDW )=2007.830 E(ELEC)=-33432.571 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=101.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25056.899 E(kin)=563.012 temperature=25.445 | | Etotal =-25619.911 grad(E)=7.912 E(BOND)=936.604 E(ANGL)=517.421 | | E(DIHE)=4071.551 E(IMPR)=117.642 E(VDW )=1979.300 E(ELEC)=-33344.697 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=98.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.820 E(kin)=10.789 temperature=0.488 | | Etotal =23.940 grad(E)=0.264 E(BOND)=24.131 E(ANGL)=8.435 | | E(DIHE)=2.463 E(IMPR)=2.382 E(VDW )=27.333 E(ELEC)=53.120 | | E(HARM)=0.000 E(CDIH)=0.312 E(NCS )=0.000 E(NOE )=2.462 | | E(COUP)=0.000 E(CARB)=0.000 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)=-24919.265 E(kin)=596.868 temperature=26.975 | | Etotal =-25516.132 grad(E)=8.369 E(BOND)=949.288 E(ANGL)=535.969 | | E(DIHE)=4073.656 E(IMPR)=123.018 E(VDW )=1912.567 E(ELEC)=-33213.994 | | E(HARM)=0.000 E(CDIH)=3.505 E(NCS )=0.000 E(NOE )=99.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=194.258 E(kin)=47.061 temperature=2.127 | | Etotal =151.393 grad(E)=0.716 E(BOND)=31.789 E(ANGL)=28.965 | | E(DIHE)=4.074 E(IMPR)=7.054 E(VDW )=74.142 E(ELEC)=164.683 | | E(HARM)=0.000 E(CDIH)=0.662 E(NCS )=0.000 E(NOE )=2.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1052592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-25078.595 E(kin)=555.449 temperature=25.103 | | Etotal =-25634.044 grad(E)=7.783 E(BOND)=958.322 E(ANGL)=519.050 | | E(DIHE)=4067.181 E(IMPR)=118.810 E(VDW )=1941.616 E(ELEC)=-33345.941 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=103.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25088.322 E(kin)=551.496 temperature=24.925 | | Etotal =-25639.818 grad(E)=7.807 E(BOND)=934.409 E(ANGL)=515.834 | | E(DIHE)=4067.428 E(IMPR)=117.248 E(VDW )=1972.067 E(ELEC)=-33351.386 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=101.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.628 E(kin)=7.560 temperature=0.342 | | Etotal =9.737 grad(E)=0.146 E(BOND)=23.357 E(ANGL)=6.389 | | E(DIHE)=2.833 E(IMPR)=1.793 E(VDW )=15.332 E(ELEC)=26.288 | | E(HARM)=0.000 E(CDIH)=0.283 E(NCS )=0.000 E(NOE )=1.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-24975.617 E(kin)=581.744 temperature=26.292 | | Etotal =-25557.361 grad(E)=8.181 E(BOND)=944.329 E(ANGL)=529.257 | | E(DIHE)=4071.580 E(IMPR)=121.095 E(VDW )=1932.400 E(ELEC)=-33259.791 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=100.281 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=177.537 E(kin)=44.193 temperature=1.997 | | Etotal =136.789 grad(E)=0.647 E(BOND)=30.079 E(ANGL)=25.749 | | E(DIHE)=4.729 E(IMPR)=6.453 E(VDW )=67.304 E(ELEC)=150.018 | | E(HARM)=0.000 E(CDIH)=0.565 E(NCS )=0.000 E(NOE )=2.185 | | 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 1052891 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-25026.717 E(kin)=532.825 temperature=24.081 | | Etotal =-25559.541 grad(E)=8.267 E(BOND)=973.281 E(ANGL)=530.926 | | E(DIHE)=4072.267 E(IMPR)=123.967 E(VDW )=1935.470 E(ELEC)=-33301.193 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=102.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-25060.365 E(kin)=546.505 temperature=24.699 | | Etotal =-25606.871 grad(E)=7.903 E(BOND)=932.854 E(ANGL)=518.370 | | E(DIHE)=4068.273 E(IMPR)=120.219 E(VDW )=1923.506 E(ELEC)=-33274.511 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=100.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.920 E(kin)=6.150 temperature=0.278 | | Etotal =19.168 grad(E)=0.133 E(BOND)=24.035 E(ANGL)=5.636 | | E(DIHE)=2.645 E(IMPR)=1.816 E(VDW )=5.897 E(ELEC)=28.301 | | E(HARM)=0.000 E(CDIH)=0.463 E(NCS )=0.000 E(NOE )=1.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-24996.804 E(kin)=572.934 temperature=25.894 | | Etotal =-25569.738 grad(E)=8.112 E(BOND)=941.460 E(ANGL)=526.536 | | E(DIHE)=4070.753 E(IMPR)=120.876 E(VDW )=1930.177 E(ELEC)=-33263.471 | | E(HARM)=0.000 E(CDIH)=3.477 E(NCS )=0.000 E(NOE )=100.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.246 E(kin)=41.316 temperature=1.867 | | Etotal =120.768 grad(E)=0.577 E(BOND)=29.115 E(ANGL)=22.966 | | E(DIHE)=4.535 E(IMPR)=5.675 E(VDW )=58.488 E(ELEC)=130.843 | | E(HARM)=0.000 E(CDIH)=0.542 E(NCS )=0.000 E(NOE )=2.116 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 29.26029 3.80762 -12.93788 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= 22269 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-25559.541 grad(E)=8.267 E(BOND)=973.281 E(ANGL)=530.926 | | E(DIHE)=4072.267 E(IMPR)=123.967 E(VDW )=1935.470 E(ELEC)=-33301.193 | | E(HARM)=0.000 E(CDIH)=3.070 E(NCS )=0.000 E(NOE )=102.670 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-25567.713 grad(E)=8.077 E(BOND)=969.245 E(ANGL)=527.521 | | E(DIHE)=4072.255 E(IMPR)=123.207 E(VDW )=1935.348 E(ELEC)=-33300.996 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=102.651 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-25632.643 grad(E)=6.449 E(BOND)=936.368 E(ANGL)=500.682 | | E(DIHE)=4072.176 E(IMPR)=117.620 E(VDW )=1934.307 E(ELEC)=-33299.225 | | E(HARM)=0.000 E(CDIH)=2.950 E(NCS )=0.000 E(NOE )=102.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-25738.041 grad(E)=4.787 E(BOND)=868.659 E(ANGL)=460.937 | | E(DIHE)=4072.392 E(IMPR)=116.519 E(VDW )=1931.386 E(ELEC)=-33292.672 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=101.892 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-25763.304 grad(E)=7.285 E(BOND)=835.024 E(ANGL)=450.391 | | E(DIHE)=4071.907 E(IMPR)=134.598 E(VDW )=1928.358 E(ELEC)=-33287.725 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=101.426 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-25775.966 grad(E)=4.275 E(BOND)=843.950 E(ANGL)=453.080 | | E(DIHE)=4072.048 E(IMPR)=110.770 E(VDW )=1929.386 E(ELEC)=-33289.540 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=101.589 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-25817.509 grad(E)=2.589 E(BOND)=822.783 E(ANGL)=441.037 | | E(DIHE)=4071.697 E(IMPR)=103.314 E(VDW )=1926.763 E(ELEC)=-33287.071 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=101.282 | | 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= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-25824.250 grad(E)=3.252 E(BOND)=817.884 E(ANGL)=437.495 | | E(DIHE)=4071.557 E(IMPR)=105.236 E(VDW )=1925.378 E(ELEC)=-33285.604 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=101.122 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-25831.408 grad(E)=5.056 E(BOND)=809.763 E(ANGL)=432.350 | | E(DIHE)=4071.546 E(IMPR)=113.571 E(VDW )=1922.733 E(ELEC)=-33284.922 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=100.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-25840.273 grad(E)=2.547 E(BOND)=811.824 E(ANGL)=433.591 | | E(DIHE)=4071.513 E(IMPR)=100.571 E(VDW )=1923.800 E(ELEC)=-33285.211 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=100.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-25855.982 grad(E)=1.936 E(BOND)=805.038 E(ANGL)=429.526 | | E(DIHE)=4071.771 E(IMPR)=98.027 E(VDW )=1922.238 E(ELEC)=-33286.109 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=100.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-25864.735 grad(E)=2.969 E(BOND)=799.736 E(ANGL)=426.199 | | E(DIHE)=4072.261 E(IMPR)=100.888 E(VDW )=1920.125 E(ELEC)=-33287.445 | | E(HARM)=0.000 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=100.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-25879.943 grad(E)=3.870 E(BOND)=795.236 E(ANGL)=422.467 | | E(DIHE)=4072.030 E(IMPR)=103.696 E(VDW )=1916.027 E(ELEC)=-33292.423 | | E(HARM)=0.000 E(CDIH)=2.944 E(NCS )=0.000 E(NOE )=100.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-25882.476 grad(E)=2.688 E(BOND)=795.280 E(ANGL)=422.680 | | E(DIHE)=4072.053 E(IMPR)=98.388 E(VDW )=1917.054 E(ELEC)=-33291.064 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=100.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-25899.856 grad(E)=1.908 E(BOND)=792.656 E(ANGL)=419.785 | | E(DIHE)=4071.030 E(IMPR)=96.677 E(VDW )=1914.258 E(ELEC)=-33296.846 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=99.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-25900.554 grad(E)=2.281 E(BOND)=792.902 E(ANGL)=419.655 | | E(DIHE)=4070.814 E(IMPR)=98.198 E(VDW )=1913.645 E(ELEC)=-33298.251 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=99.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-25919.044 grad(E)=1.729 E(BOND)=793.543 E(ANGL)=415.520 | | E(DIHE)=4070.924 E(IMPR)=95.556 E(VDW )=1911.286 E(ELEC)=-33307.931 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=99.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-25923.012 grad(E)=2.480 E(BOND)=797.053 E(ANGL)=414.220 | | E(DIHE)=4071.161 E(IMPR)=97.776 E(VDW )=1909.872 E(ELEC)=-33314.911 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=99.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-25942.587 grad(E)=3.003 E(BOND)=802.440 E(ANGL)=410.965 | | E(DIHE)=4070.073 E(IMPR)=100.557 E(VDW )=1906.928 E(ELEC)=-33335.133 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=98.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-25942.914 grad(E)=2.647 E(BOND)=801.233 E(ANGL)=410.863 | | E(DIHE)=4070.177 E(IMPR)=98.894 E(VDW )=1907.179 E(ELEC)=-33332.844 | | E(HARM)=0.000 E(CDIH)=2.824 E(NCS )=0.000 E(NOE )=98.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-25957.817 grad(E)=2.909 E(BOND)=807.838 E(ANGL)=410.462 | | E(DIHE)=4068.999 E(IMPR)=99.773 E(VDW )=1905.121 E(ELEC)=-33351.333 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=98.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-25958.822 grad(E)=2.264 E(BOND)=805.565 E(ANGL)=410.058 | | E(DIHE)=4069.212 E(IMPR)=97.200 E(VDW )=1905.417 E(ELEC)=-33347.632 | | E(HARM)=0.000 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=98.387 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-25972.368 grad(E)=1.748 E(BOND)=807.677 E(ANGL)=408.761 | | E(DIHE)=4068.764 E(IMPR)=95.384 E(VDW )=1904.097 E(ELEC)=-33357.980 | | E(HARM)=0.000 E(CDIH)=2.877 E(NCS )=0.000 E(NOE )=98.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-25972.743 grad(E)=2.044 E(BOND)=808.794 E(ANGL)=408.856 | | E(DIHE)=4068.702 E(IMPR)=96.137 E(VDW )=1903.905 E(ELEC)=-33360.006 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=97.992 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-25978.616 grad(E)=2.774 E(BOND)=811.753 E(ANGL)=408.295 | | E(DIHE)=4068.488 E(IMPR)=97.762 E(VDW )=1902.883 E(ELEC)=-33368.390 | | E(HARM)=0.000 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=97.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-25980.397 grad(E)=1.749 E(BOND)=810.133 E(ANGL)=408.092 | | E(DIHE)=4068.545 E(IMPR)=94.679 E(VDW )=1903.149 E(ELEC)=-33365.667 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=97.790 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-25988.600 grad(E)=1.309 E(BOND)=808.693 E(ANGL)=406.892 | | E(DIHE)=4068.187 E(IMPR)=93.019 E(VDW )=1902.589 E(ELEC)=-33368.584 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=97.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-25990.852 grad(E)=1.917 E(BOND)=808.729 E(ANGL)=406.624 | | E(DIHE)=4067.948 E(IMPR)=94.124 E(VDW )=1902.242 E(ELEC)=-33371.102 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=97.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-25999.975 grad(E)=2.465 E(BOND)=805.748 E(ANGL)=406.270 | | E(DIHE)=4067.051 E(IMPR)=95.023 E(VDW )=1901.874 E(ELEC)=-33376.456 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=97.496 | | 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= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-26000.127 grad(E)=2.175 E(BOND)=805.867 E(ANGL)=406.152 | | E(DIHE)=4067.144 E(IMPR)=94.161 E(VDW )=1901.882 E(ELEC)=-33375.851 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=97.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-26009.580 grad(E)=1.596 E(BOND)=802.882 E(ANGL)=406.517 | | E(DIHE)=4066.732 E(IMPR)=92.788 E(VDW )=1901.773 E(ELEC)=-33380.651 | | E(HARM)=0.000 E(CDIH)=2.939 E(NCS )=0.000 E(NOE )=97.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-26009.583 grad(E)=1.627 E(BOND)=802.863 E(ANGL)=406.549 | | E(DIHE)=4066.726 E(IMPR)=92.869 E(VDW )=1901.776 E(ELEC)=-33380.745 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=97.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-26016.869 grad(E)=1.078 E(BOND)=800.073 E(ANGL)=405.761 | | E(DIHE)=4066.689 E(IMPR)=91.552 E(VDW )=1901.885 E(ELEC)=-33383.090 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=97.383 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-26018.074 grad(E)=1.423 E(BOND)=799.491 E(ANGL)=405.812 | | E(DIHE)=4066.721 E(IMPR)=92.142 E(VDW )=1902.042 E(ELEC)=-33384.504 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=97.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-26023.953 grad(E)=1.678 E(BOND)=797.404 E(ANGL)=404.618 | | E(DIHE)=4066.520 E(IMPR)=92.222 E(VDW )=1902.763 E(ELEC)=-33387.733 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=97.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-26024.006 grad(E)=1.528 E(BOND)=797.470 E(ANGL)=404.646 | | E(DIHE)=4066.534 E(IMPR)=91.862 E(VDW )=1902.689 E(ELEC)=-33387.454 | | E(HARM)=0.000 E(CDIH)=2.938 E(NCS )=0.000 E(NOE )=97.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-26031.168 grad(E)=1.351 E(BOND)=796.011 E(ANGL)=403.784 | | E(DIHE)=4066.409 E(IMPR)=90.933 E(VDW )=1903.718 E(ELEC)=-33392.370 | | E(HARM)=0.000 E(CDIH)=3.078 E(NCS )=0.000 E(NOE )=97.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-26031.490 grad(E)=1.657 E(BOND)=795.975 E(ANGL)=403.791 | | E(DIHE)=4066.395 E(IMPR)=91.582 E(VDW )=1904.031 E(ELEC)=-33393.651 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=97.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-26040.027 grad(E)=1.518 E(BOND)=796.036 E(ANGL)=404.124 | | E(DIHE)=4066.228 E(IMPR)=90.411 E(VDW )=1905.822 E(ELEC)=-33402.947 | | E(HARM)=0.000 E(CDIH)=3.058 E(NCS )=0.000 E(NOE )=97.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-26040.199 grad(E)=1.745 E(BOND)=796.344 E(ANGL)=404.391 | | E(DIHE)=4066.215 E(IMPR)=90.861 E(VDW )=1906.159 E(ELEC)=-33404.464 | | E(HARM)=0.000 E(CDIH)=3.052 E(NCS )=0.000 E(NOE )=97.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-26043.673 grad(E)=2.685 E(BOND)=799.301 E(ANGL)=405.571 | | E(DIHE)=4066.193 E(IMPR)=94.172 E(VDW )=1908.698 E(ELEC)=-33417.759 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=97.272 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-26045.638 grad(E)=1.543 E(BOND)=797.693 E(ANGL)=404.832 | | E(DIHE)=4066.188 E(IMPR)=90.572 E(VDW )=1907.668 E(ELEC)=-33412.778 | | E(HARM)=0.000 E(CDIH)=2.935 E(NCS )=0.000 E(NOE )=97.253 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-26051.854 grad(E)=1.049 E(BOND)=798.888 E(ANGL)=404.678 | | E(DIHE)=4065.983 E(IMPR)=90.048 E(VDW )=1908.670 E(ELEC)=-33420.242 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=97.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-26053.540 grad(E)=1.431 E(BOND)=801.130 E(ANGL)=405.245 | | E(DIHE)=4065.861 E(IMPR)=91.102 E(VDW )=1909.661 E(ELEC)=-33426.630 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=97.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-26056.922 grad(E)=2.449 E(BOND)=803.717 E(ANGL)=404.819 | | E(DIHE)=4065.163 E(IMPR)=94.192 E(VDW )=1911.800 E(ELEC)=-33436.737 | | E(HARM)=0.000 E(CDIH)=2.911 E(NCS )=0.000 E(NOE )=97.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-26058.063 grad(E)=1.558 E(BOND)=802.489 E(ANGL)=404.734 | | E(DIHE)=4065.382 E(IMPR)=91.562 E(VDW )=1911.035 E(ELEC)=-33433.366 | | E(HARM)=0.000 E(CDIH)=2.866 E(NCS )=0.000 E(NOE )=97.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-26063.627 grad(E)=1.045 E(BOND)=803.665 E(ANGL)=403.780 | | E(DIHE)=4065.063 E(IMPR)=90.620 E(VDW )=1912.590 E(ELEC)=-33439.466 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=97.136 | | 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= 48 ------ stepsize= 0.0001 ----------------------- | Etotal =-26063.939 grad(E)=1.275 E(BOND)=804.421 E(ANGL)=403.712 | | E(DIHE)=4064.984 E(IMPR)=90.994 E(VDW )=1913.096 E(ELEC)=-33441.284 | | E(HARM)=0.000 E(CDIH)=3.029 E(NCS )=0.000 E(NOE )=97.111 | | 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= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-26068.754 grad(E)=1.012 E(BOND)=805.163 E(ANGL)=402.873 | | E(DIHE)=4065.046 E(IMPR)=90.443 E(VDW )=1914.609 E(ELEC)=-33446.846 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=97.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-26069.011 grad(E)=1.252 E(BOND)=805.664 E(ANGL)=402.802 | | E(DIHE)=4065.089 E(IMPR)=90.895 E(VDW )=1915.080 E(ELEC)=-33448.454 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=97.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-26073.508 grad(E)=1.389 E(BOND)=806.345 E(ANGL)=403.028 | | E(DIHE)=4064.879 E(IMPR)=90.897 E(VDW )=1916.893 E(ELEC)=-33455.305 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=96.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-26073.536 grad(E)=1.284 E(BOND)=806.214 E(ANGL)=402.954 | | E(DIHE)=4064.892 E(IMPR)=90.690 E(VDW )=1916.750 E(ELEC)=-33454.801 | | E(HARM)=0.000 E(CDIH)=2.801 E(NCS )=0.000 E(NOE )=96.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-26078.528 grad(E)=1.106 E(BOND)=805.403 E(ANGL)=403.398 | | E(DIHE)=4064.858 E(IMPR)=89.855 E(VDW )=1918.223 E(ELEC)=-33460.066 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=96.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-26078.582 grad(E)=1.224 E(BOND)=805.434 E(ANGL)=403.530 | | E(DIHE)=4064.865 E(IMPR)=90.040 E(VDW )=1918.407 E(ELEC)=-33460.667 | | E(HARM)=0.000 E(CDIH)=2.871 E(NCS )=0.000 E(NOE )=96.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-26083.556 grad(E)=1.118 E(BOND)=802.820 E(ANGL)=402.639 | | E(DIHE)=4064.901 E(IMPR)=90.152 E(VDW )=1920.179 E(ELEC)=-33464.221 | | E(HARM)=0.000 E(CDIH)=2.999 E(NCS )=0.000 E(NOE )=96.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-26083.592 grad(E)=1.215 E(BOND)=802.702 E(ANGL)=402.640 | | E(DIHE)=4064.909 E(IMPR)=90.355 E(VDW )=1920.356 E(ELEC)=-33464.546 | | E(HARM)=0.000 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=96.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-26084.923 grad(E)=2.137 E(BOND)=800.163 E(ANGL)=402.120 | | E(DIHE)=4064.839 E(IMPR)=93.146 E(VDW )=1922.946 E(ELEC)=-33468.072 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=97.063 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-26086.444 grad(E)=1.124 E(BOND)=800.908 E(ANGL)=402.115 | | E(DIHE)=4064.859 E(IMPR)=90.503 E(VDW )=1921.813 E(ELEC)=-33466.589 | | E(HARM)=0.000 E(CDIH)=2.924 E(NCS )=0.000 E(NOE )=97.023 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-26089.729 grad(E)=0.754 E(BOND)=799.510 E(ANGL)=402.052 | | E(DIHE)=4064.588 E(IMPR)=89.995 E(VDW )=1923.222 E(ELEC)=-33468.935 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=97.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-26090.174 grad(E)=0.987 E(BOND)=799.183 E(ANGL)=402.267 | | E(DIHE)=4064.458 E(IMPR)=90.282 E(VDW )=1923.997 E(ELEC)=-33470.169 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=97.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-26093.082 grad(E)=1.169 E(BOND)=798.950 E(ANGL)=402.579 | | E(DIHE)=4064.319 E(IMPR)=90.289 E(VDW )=1925.736 E(ELEC)=-33474.837 | | E(HARM)=0.000 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=97.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-26093.082 grad(E)=1.181 E(BOND)=798.953 E(ANGL)=402.586 | | E(DIHE)=4064.317 E(IMPR)=90.308 E(VDW )=1925.755 E(ELEC)=-33474.888 | | E(HARM)=0.000 E(CDIH)=2.798 E(NCS )=0.000 E(NOE )=97.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-26096.165 grad(E)=1.035 E(BOND)=799.588 E(ANGL)=402.930 | | E(DIHE)=4064.112 E(IMPR)=90.050 E(VDW )=1927.603 E(ELEC)=-33480.543 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=97.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-26096.176 grad(E)=1.098 E(BOND)=799.669 E(ANGL)=402.980 | | E(DIHE)=4064.100 E(IMPR)=90.141 E(VDW )=1927.725 E(ELEC)=-33480.902 | | E(HARM)=0.000 E(CDIH)=2.960 E(NCS )=0.000 E(NOE )=97.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-26099.205 grad(E)=1.007 E(BOND)=800.205 E(ANGL)=402.579 | | E(DIHE)=4063.793 E(IMPR)=90.258 E(VDW )=1929.678 E(ELEC)=-33485.904 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=97.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-26099.256 grad(E)=1.145 E(BOND)=800.363 E(ANGL)=402.571 | | E(DIHE)=4063.751 E(IMPR)=90.529 E(VDW )=1929.979 E(ELEC)=-33486.649 | | E(HARM)=0.000 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=97.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-26102.364 grad(E)=0.921 E(BOND)=801.460 E(ANGL)=402.072 | | E(DIHE)=4063.670 E(IMPR)=90.372 E(VDW )=1932.266 E(ELEC)=-33492.374 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=97.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-26102.365 grad(E)=0.929 E(BOND)=801.478 E(ANGL)=402.072 | | E(DIHE)=4063.670 E(IMPR)=90.385 E(VDW )=1932.287 E(ELEC)=-33492.426 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=97.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-26105.021 grad(E)=0.699 E(BOND)=802.427 E(ANGL)=401.627 | | E(DIHE)=4063.799 E(IMPR)=89.979 E(VDW )=1933.935 E(ELEC)=-33496.933 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=97.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-26105.280 grad(E)=0.914 E(BOND)=803.067 E(ANGL)=401.582 | | E(DIHE)=4063.867 E(IMPR)=90.247 E(VDW )=1934.660 E(ELEC)=-33498.848 | | E(HARM)=0.000 E(CDIH)=2.787 E(NCS )=0.000 E(NOE )=97.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-26107.758 grad(E)=1.199 E(BOND)=805.055 E(ANGL)=400.688 | | E(DIHE)=4064.189 E(IMPR)=90.525 E(VDW )=1937.389 E(ELEC)=-33505.817 | | E(HARM)=0.000 E(CDIH)=2.865 E(NCS )=0.000 E(NOE )=97.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-26107.796 grad(E)=1.063 E(BOND)=804.763 E(ANGL)=400.741 | | E(DIHE)=4064.152 E(IMPR)=90.318 E(VDW )=1937.082 E(ELEC)=-33505.054 | | E(HARM)=0.000 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=97.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-26110.077 grad(E)=1.010 E(BOND)=806.454 E(ANGL)=400.326 | | E(DIHE)=4064.410 E(IMPR)=90.053 E(VDW )=1939.672 E(ELEC)=-33511.213 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=97.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-26110.097 grad(E)=0.920 E(BOND)=806.270 E(ANGL)=400.335 | | E(DIHE)=4064.386 E(IMPR)=89.937 E(VDW )=1939.447 E(ELEC)=-33510.689 | | E(HARM)=0.000 E(CDIH)=2.876 E(NCS )=0.000 E(NOE )=97.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-26112.486 grad(E)=0.690 E(BOND)=806.253 E(ANGL)=400.241 | | E(DIHE)=4064.353 E(IMPR)=89.497 E(VDW )=1941.190 E(ELEC)=-33514.136 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=97.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-26112.894 grad(E)=0.961 E(BOND)=806.554 E(ANGL)=400.385 | | E(DIHE)=4064.345 E(IMPR)=89.713 E(VDW )=1942.301 E(ELEC)=-33516.262 | | E(HARM)=0.000 E(CDIH)=2.790 E(NCS )=0.000 E(NOE )=97.280 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-26114.186 grad(E)=1.544 E(BOND)=805.883 E(ANGL)=400.498 | | E(DIHE)=4064.232 E(IMPR)=90.584 E(VDW )=1945.443 E(ELEC)=-33520.770 | | E(HARM)=0.000 E(CDIH)=2.767 E(NCS )=0.000 E(NOE )=97.176 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-26114.713 grad(E)=0.947 E(BOND)=805.976 E(ANGL)=400.363 | | E(DIHE)=4064.267 E(IMPR)=89.570 E(VDW )=1944.323 E(ELEC)=-33519.195 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=97.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-26117.060 grad(E)=0.680 E(BOND)=804.708 E(ANGL)=400.098 | | E(DIHE)=4064.177 E(IMPR)=89.338 E(VDW )=1946.398 E(ELEC)=-33521.699 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=97.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-26117.345 grad(E)=0.900 E(BOND)=804.333 E(ANGL)=400.127 | | E(DIHE)=4064.143 E(IMPR)=89.631 E(VDW )=1947.444 E(ELEC)=-33522.923 | | E(HARM)=0.000 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=97.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-26119.065 grad(E)=1.133 E(BOND)=803.101 E(ANGL)=400.350 | | E(DIHE)=4063.907 E(IMPR)=90.297 E(VDW )=1950.324 E(ELEC)=-33526.824 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=96.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-26119.209 grad(E)=0.865 E(BOND)=803.277 E(ANGL)=400.241 | | E(DIHE)=4063.956 E(IMPR)=89.807 E(VDW )=1949.686 E(ELEC)=-33525.977 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=96.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-26121.315 grad(E)=0.595 E(BOND)=802.555 E(ANGL)=400.794 | | E(DIHE)=4063.775 E(IMPR)=89.445 E(VDW )=1951.726 E(ELEC)=-33529.272 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=96.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-26121.429 grad(E)=0.725 E(BOND)=802.494 E(ANGL)=401.053 | | E(DIHE)=4063.726 E(IMPR)=89.566 E(VDW )=1952.337 E(ELEC)=-33530.235 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=96.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-26123.416 grad(E)=0.607 E(BOND)=801.901 E(ANGL)=400.935 | | E(DIHE)=4063.402 E(IMPR)=89.650 E(VDW )=1954.248 E(ELEC)=-33533.118 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=96.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-26123.573 grad(E)=0.787 E(BOND)=801.853 E(ANGL)=400.997 | | E(DIHE)=4063.291 E(IMPR)=89.945 E(VDW )=1954.973 E(ELEC)=-33534.184 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=96.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-26125.388 grad(E)=1.051 E(BOND)=801.656 E(ANGL)=400.769 | | E(DIHE)=4063.367 E(IMPR)=90.001 E(VDW )=1957.700 E(ELEC)=-33538.494 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=96.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-26125.431 grad(E)=0.905 E(BOND)=801.622 E(ANGL)=400.759 | | E(DIHE)=4063.354 E(IMPR)=89.821 E(VDW )=1957.330 E(ELEC)=-33537.922 | | E(HARM)=0.000 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=96.880 | | 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= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-26127.335 grad(E)=0.782 E(BOND)=802.159 E(ANGL)=400.751 | | E(DIHE)=4063.422 E(IMPR)=89.230 E(VDW )=1959.794 E(ELEC)=-33542.303 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=96.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-26127.337 grad(E)=0.801 E(BOND)=802.183 E(ANGL)=400.758 | | E(DIHE)=4063.425 E(IMPR)=89.243 E(VDW )=1959.857 E(ELEC)=-33542.413 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=96.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-26129.137 grad(E)=0.677 E(BOND)=803.279 E(ANGL)=400.732 | | E(DIHE)=4063.294 E(IMPR)=88.998 E(VDW )=1961.999 E(ELEC)=-33546.944 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=96.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-26129.217 grad(E)=0.828 E(BOND)=803.661 E(ANGL)=400.786 | | E(DIHE)=4063.264 E(IMPR)=89.145 E(VDW )=1962.567 E(ELEC)=-33548.123 | | E(HARM)=0.000 E(CDIH)=2.662 E(NCS )=0.000 E(NOE )=96.820 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-26130.575 grad(E)=1.006 E(BOND)=805.609 E(ANGL)=401.015 | | E(DIHE)=4063.073 E(IMPR)=89.425 E(VDW )=1965.502 E(ELEC)=-33554.516 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=96.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-26130.689 grad(E)=0.767 E(BOND)=805.108 E(ANGL)=400.914 | | E(DIHE)=4063.112 E(IMPR)=89.099 E(VDW )=1964.855 E(ELEC)=-33553.127 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=96.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-26132.328 grad(E)=0.612 E(BOND)=805.835 E(ANGL)=400.819 | | E(DIHE)=4063.105 E(IMPR)=88.714 E(VDW )=1966.915 E(ELEC)=-33556.996 | | E(HARM)=0.000 E(CDIH)=2.569 E(NCS )=0.000 E(NOE )=96.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-26132.486 grad(E)=0.807 E(BOND)=806.285 E(ANGL)=400.862 | | E(DIHE)=4063.107 E(IMPR)=88.826 E(VDW )=1967.796 E(ELEC)=-33558.622 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=96.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-26133.662 grad(E)=1.131 E(BOND)=806.827 E(ANGL)=400.743 | | E(DIHE)=4063.178 E(IMPR)=89.151 E(VDW )=1970.651 E(ELEC)=-33563.417 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=96.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-26133.822 grad(E)=0.815 E(BOND)=806.613 E(ANGL)=400.724 | | E(DIHE)=4063.158 E(IMPR)=88.745 E(VDW )=1969.909 E(ELEC)=-33562.188 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=96.651 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-26135.570 grad(E)=0.555 E(BOND)=806.463 E(ANGL)=400.620 | | E(DIHE)=4063.072 E(IMPR)=88.452 E(VDW )=1972.046 E(ELEC)=-33565.413 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=96.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-26135.755 grad(E)=0.715 E(BOND)=806.565 E(ANGL)=400.682 | | E(DIHE)=4063.041 E(IMPR)=88.599 E(VDW )=1973.018 E(ELEC)=-33566.850 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=96.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-26137.491 grad(E)=0.692 E(BOND)=806.373 E(ANGL)=400.922 | | E(DIHE)=4062.732 E(IMPR)=88.534 E(VDW )=1975.408 E(ELEC)=-33570.604 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=96.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-26137.540 grad(E)=0.817 E(BOND)=806.410 E(ANGL)=401.021 | | E(DIHE)=4062.673 E(IMPR)=88.674 E(VDW )=1975.890 E(ELEC)=-33571.347 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=96.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-26139.004 grad(E)=0.837 E(BOND)=806.420 E(ANGL)=401.410 | | E(DIHE)=4062.581 E(IMPR)=88.728 E(VDW )=1978.757 E(ELEC)=-33576.018 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=96.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-26139.053 grad(E)=0.699 E(BOND)=806.363 E(ANGL)=401.313 | | E(DIHE)=4062.593 E(IMPR)=88.555 E(VDW )=1978.315 E(ELEC)=-33575.310 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=96.488 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-26140.529 grad(E)=0.548 E(BOND)=805.929 E(ANGL)=401.105 | | E(DIHE)=4062.609 E(IMPR)=88.550 E(VDW )=1979.952 E(ELEC)=-33577.761 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=96.471 | | 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= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-26140.713 grad(E)=0.743 E(BOND)=805.882 E(ANGL)=401.101 | | E(DIHE)=4062.624 E(IMPR)=88.799 E(VDW )=1980.780 E(ELEC)=-33578.977 | | E(HARM)=0.000 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=96.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-26141.377 grad(E)=1.216 E(BOND)=805.299 E(ANGL)=400.877 | | E(DIHE)=4062.417 E(IMPR)=89.518 E(VDW )=1983.206 E(ELEC)=-33581.767 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=96.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-26141.750 grad(E)=0.707 E(BOND)=805.419 E(ANGL)=400.898 | | E(DIHE)=4062.492 E(IMPR)=88.806 E(VDW )=1982.287 E(ELEC)=-33580.724 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=96.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-26143.028 grad(E)=0.514 E(BOND)=804.713 E(ANGL)=400.622 | | E(DIHE)=4062.440 E(IMPR)=88.608 E(VDW )=1983.597 E(ELEC)=-33582.073 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=96.447 | | 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= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-26143.217 grad(E)=0.697 E(BOND)=804.454 E(ANGL)=400.557 | | E(DIHE)=4062.418 E(IMPR)=88.771 E(VDW )=1984.343 E(ELEC)=-33582.826 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=96.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-26144.539 grad(E)=0.814 E(BOND)=804.113 E(ANGL)=400.268 | | E(DIHE)=4062.690 E(IMPR)=88.705 E(VDW )=1986.390 E(ELEC)=-33585.780 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=96.445 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-26144.546 grad(E)=0.757 E(BOND)=804.116 E(ANGL)=400.275 | | E(DIHE)=4062.671 E(IMPR)=88.650 E(VDW )=1986.250 E(ELEC)=-33585.581 | | E(HARM)=0.000 E(CDIH)=2.630 E(NCS )=0.000 E(NOE )=96.444 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-26145.842 grad(E)=0.719 E(BOND)=804.500 E(ANGL)=400.082 | | E(DIHE)=4062.897 E(IMPR)=88.627 E(VDW )=1988.201 E(ELEC)=-33589.234 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=96.453 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-26145.843 grad(E)=0.701 E(BOND)=804.484 E(ANGL)=400.082 | | E(DIHE)=4062.891 E(IMPR)=88.608 E(VDW )=1988.154 E(ELEC)=-33589.147 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=96.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-26147.242 grad(E)=0.549 E(BOND)=805.184 E(ANGL)=399.877 | | E(DIHE)=4062.976 E(IMPR)=88.505 E(VDW )=1989.755 E(ELEC)=-33592.634 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=96.447 | | 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= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-26147.341 grad(E)=0.699 E(BOND)=805.527 E(ANGL)=399.870 | | E(DIHE)=4063.010 E(IMPR)=88.667 E(VDW )=1990.317 E(ELEC)=-33593.837 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=96.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-26148.508 grad(E)=0.832 E(BOND)=806.499 E(ANGL)=399.524 | | E(DIHE)=4063.093 E(IMPR)=88.862 E(VDW )=1992.362 E(ELEC)=-33597.973 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=96.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-26148.565 grad(E)=0.674 E(BOND)=806.278 E(ANGL)=399.551 | | E(DIHE)=4063.077 E(IMPR)=88.659 E(VDW )=1991.996 E(ELEC)=-33597.244 | | E(HARM)=0.000 E(CDIH)=2.701 E(NCS )=0.000 E(NOE )=96.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-26149.941 grad(E)=0.481 E(BOND)=806.845 E(ANGL)=399.138 | | E(DIHE)=4063.130 E(IMPR)=88.290 E(VDW )=1993.615 E(ELEC)=-33600.052 | | E(HARM)=0.000 E(CDIH)=2.721 E(NCS )=0.000 E(NOE )=96.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-26150.005 grad(E)=0.583 E(BOND)=807.089 E(ANGL)=399.088 | | E(DIHE)=4063.148 E(IMPR)=88.321 E(VDW )=1994.054 E(ELEC)=-33600.797 | | E(HARM)=0.000 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=96.362 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-26151.388 grad(E)=0.537 E(BOND)=807.573 E(ANGL)=398.766 | | E(DIHE)=4063.229 E(IMPR)=88.337 E(VDW )=1995.544 E(ELEC)=-33603.821 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=96.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-26151.507 grad(E)=0.712 E(BOND)=807.894 E(ANGL)=398.715 | | E(DIHE)=4063.266 E(IMPR)=88.530 E(VDW )=1996.138 E(ELEC)=-33605.002 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=96.281 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 1054042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-26152.422 grad(E)=1.031 E(BOND)=808.853 E(ANGL)=399.077 | | E(DIHE)=4063.271 E(IMPR)=88.789 E(VDW )=1998.224 E(ELEC)=-33609.554 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=96.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-26152.587 grad(E)=0.714 E(BOND)=808.513 E(ANGL)=398.925 | | E(DIHE)=4063.268 E(IMPR)=88.431 E(VDW )=1997.631 E(ELEC)=-33608.279 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=96.252 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-26153.858 grad(E)=0.575 E(BOND)=808.729 E(ANGL)=399.193 | | E(DIHE)=4063.223 E(IMPR)=88.231 E(VDW )=1999.140 E(ELEC)=-33611.320 | | E(HARM)=0.000 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=96.236 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-26153.900 grad(E)=0.682 E(BOND)=808.830 E(ANGL)=399.287 | | E(DIHE)=4063.216 E(IMPR)=88.319 E(VDW )=1999.471 E(ELEC)=-33611.974 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=96.233 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-26155.066 grad(E)=0.703 E(BOND)=808.617 E(ANGL)=399.230 | | E(DIHE)=4063.268 E(IMPR)=88.319 E(VDW )=2001.179 E(ELEC)=-33614.634 | | E(HARM)=0.000 E(CDIH)=2.746 E(NCS )=0.000 E(NOE )=96.208 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-26155.067 grad(E)=0.686 E(BOND)=808.616 E(ANGL)=399.228 | | E(DIHE)=4063.267 E(IMPR)=88.301 E(VDW )=2001.136 E(ELEC)=-33614.568 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=96.208 | | 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= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-26156.155 grad(E)=0.650 E(BOND)=807.932 E(ANGL)=398.959 | | E(DIHE)=4063.434 E(IMPR)=88.189 E(VDW )=2002.908 E(ELEC)=-33616.459 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=96.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-26156.161 grad(E)=0.607 E(BOND)=807.960 E(ANGL)=398.966 | | E(DIHE)=4063.422 E(IMPR)=88.151 E(VDW )=2002.794 E(ELEC)=-33616.340 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=96.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-26157.159 grad(E)=0.547 E(BOND)=807.227 E(ANGL)=398.898 | | E(DIHE)=4063.508 E(IMPR)=88.075 E(VDW )=2004.093 E(ELEC)=-33617.804 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=96.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-26157.188 grad(E)=0.646 E(BOND)=807.121 E(ANGL)=398.909 | | E(DIHE)=4063.527 E(IMPR)=88.157 E(VDW )=2004.356 E(ELEC)=-33618.096 | | E(HARM)=0.000 E(CDIH)=2.680 E(NCS )=0.000 E(NOE )=96.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-26158.140 grad(E)=0.646 E(BOND)=806.640 E(ANGL)=399.125 | | E(DIHE)=4063.608 E(IMPR)=88.022 E(VDW )=2006.049 E(ELEC)=-33620.436 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=96.165 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-26158.145 grad(E)=0.600 E(BOND)=806.659 E(ANGL)=399.102 | | E(DIHE)=4063.602 E(IMPR)=87.986 E(VDW )=2005.932 E(ELEC)=-33620.277 | | E(HARM)=0.000 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=96.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-26159.292 grad(E)=0.417 E(BOND)=806.540 E(ANGL)=399.110 | | E(DIHE)=4063.550 E(IMPR)=87.761 E(VDW )=2007.408 E(ELEC)=-33622.552 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=96.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-26159.495 grad(E)=0.565 E(BOND)=806.632 E(ANGL)=399.223 | | E(DIHE)=4063.524 E(IMPR)=87.829 E(VDW )=2008.358 E(ELEC)=-33623.989 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=96.192 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-26160.660 grad(E)=0.715 E(BOND)=806.639 E(ANGL)=398.871 | | E(DIHE)=4063.404 E(IMPR)=88.194 E(VDW )=2010.553 E(ELEC)=-33627.191 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=96.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-26160.661 grad(E)=0.695 E(BOND)=806.631 E(ANGL)=398.875 | | E(DIHE)=4063.407 E(IMPR)=88.166 E(VDW )=2010.492 E(ELEC)=-33627.103 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=96.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-26161.444 grad(E)=0.835 E(BOND)=806.961 E(ANGL)=398.521 | | E(DIHE)=4063.494 E(IMPR)=88.459 E(VDW )=2012.451 E(ELEC)=-33630.179 | | E(HARM)=0.000 E(CDIH)=2.655 E(NCS )=0.000 E(NOE )=96.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-26161.539 grad(E)=0.605 E(BOND)=806.830 E(ANGL)=398.575 | | E(DIHE)=4063.471 E(IMPR)=88.193 E(VDW )=2011.963 E(ELEC)=-33629.422 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=96.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-26162.469 grad(E)=0.449 E(BOND)=807.077 E(ANGL)=398.246 | | E(DIHE)=4063.482 E(IMPR)=88.112 E(VDW )=2013.003 E(ELEC)=-33631.278 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=96.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-26162.647 grad(E)=0.630 E(BOND)=807.358 E(ANGL)=398.098 | | E(DIHE)=4063.496 E(IMPR)=88.290 E(VDW )=2013.709 E(ELEC)=-33632.514 | | E(HARM)=0.000 E(CDIH)=2.706 E(NCS )=0.000 E(NOE )=96.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-26163.475 grad(E)=0.764 E(BOND)=808.358 E(ANGL)=397.954 | | E(DIHE)=4063.461 E(IMPR)=88.458 E(VDW )=2015.423 E(ELEC)=-33636.135 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=96.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-26163.532 grad(E)=0.596 E(BOND)=808.112 E(ANGL)=397.955 | | E(DIHE)=4063.467 E(IMPR)=88.280 E(VDW )=2015.072 E(ELEC)=-33635.404 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=96.253 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-26164.431 grad(E)=0.494 E(BOND)=808.780 E(ANGL)=398.034 | | E(DIHE)=4063.597 E(IMPR)=88.063 E(VDW )=2016.249 E(ELEC)=-33638.171 | | E(HARM)=0.000 E(CDIH)=2.707 E(NCS )=0.000 E(NOE )=96.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-26164.449 grad(E)=0.565 E(BOND)=808.918 E(ANGL)=398.065 | | E(DIHE)=4063.620 E(IMPR)=88.099 E(VDW )=2016.441 E(ELEC)=-33638.616 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=96.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-26165.310 grad(E)=0.570 E(BOND)=809.206 E(ANGL)=398.161 | | E(DIHE)=4063.586 E(IMPR)=87.989 E(VDW )=2017.618 E(ELEC)=-33640.912 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=96.371 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-26165.311 grad(E)=0.595 E(BOND)=809.228 E(ANGL)=398.171 | | E(DIHE)=4063.585 E(IMPR)=88.006 E(VDW )=2017.672 E(ELEC)=-33641.017 | | E(HARM)=0.000 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=96.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-26166.231 grad(E)=0.515 E(BOND)=809.183 E(ANGL)=398.162 | | E(DIHE)=4063.468 E(IMPR)=87.860 E(VDW )=2018.835 E(ELEC)=-33642.828 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=96.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-26166.235 grad(E)=0.549 E(BOND)=809.193 E(ANGL)=398.170 | | E(DIHE)=4063.460 E(IMPR)=87.884 E(VDW )=2018.918 E(ELEC)=-33642.955 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=96.409 | | 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= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-26167.246 grad(E)=0.401 E(BOND)=808.791 E(ANGL)=398.051 | | E(DIHE)=4063.495 E(IMPR)=87.758 E(VDW )=2019.809 E(ELEC)=-33644.279 | | E(HARM)=0.000 E(CDIH)=2.736 E(NCS )=0.000 E(NOE )=96.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-26167.337 grad(E)=0.517 E(BOND)=808.724 E(ANGL)=398.064 | | E(DIHE)=4063.513 E(IMPR)=87.846 E(VDW )=2020.176 E(ELEC)=-33644.811 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=96.391 | | 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= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-26168.084 grad(E)=0.739 E(BOND)=808.298 E(ANGL)=398.302 | | E(DIHE)=4063.531 E(IMPR)=87.976 E(VDW )=2021.290 E(ELEC)=-33646.559 | | E(HARM)=0.000 E(CDIH)=2.719 E(NCS )=0.000 E(NOE )=96.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-26168.128 grad(E)=0.590 E(BOND)=808.339 E(ANGL)=398.230 | | E(DIHE)=4063.527 E(IMPR)=87.840 E(VDW )=2021.074 E(ELEC)=-33646.228 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=96.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-26168.878 grad(E)=0.537 E(BOND)=808.026 E(ANGL)=398.487 | | E(DIHE)=4063.444 E(IMPR)=87.836 E(VDW )=2021.964 E(ELEC)=-33647.666 | | E(HARM)=0.000 E(CDIH)=2.688 E(NCS )=0.000 E(NOE )=96.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-26168.880 grad(E)=0.511 E(BOND)=808.033 E(ANGL)=398.469 | | E(DIHE)=4063.448 E(IMPR)=87.814 E(VDW )=2021.921 E(ELEC)=-33647.598 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=96.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-26169.538 grad(E)=0.481 E(BOND)=807.648 E(ANGL)=398.462 | | E(DIHE)=4063.465 E(IMPR)=87.883 E(VDW )=2022.509 E(ELEC)=-33648.531 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=96.327 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-26169.556 grad(E)=0.566 E(BOND)=807.596 E(ANGL)=398.475 | | E(DIHE)=4063.470 E(IMPR)=87.965 E(VDW )=2022.625 E(ELEC)=-33648.712 | | E(HARM)=0.000 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=96.324 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-26170.294 grad(E)=0.447 E(BOND)=807.113 E(ANGL)=398.306 | | E(DIHE)=4063.592 E(IMPR)=87.906 E(VDW )=2023.306 E(ELEC)=-33649.539 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=96.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-26170.300 grad(E)=0.489 E(BOND)=807.080 E(ANGL)=398.300 | | E(DIHE)=4063.605 E(IMPR)=87.939 E(VDW )=2023.377 E(ELEC)=-33649.623 | | E(HARM)=0.000 E(CDIH)=2.734 E(NCS )=0.000 E(NOE )=96.289 | | E(COUP)=0.000 E(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 =-26171.041 grad(E)=0.409 E(BOND)=806.816 E(ANGL)=398.044 | | E(DIHE)=4063.641 E(IMPR)=87.956 E(VDW )=2023.872 E(ELEC)=-33650.326 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=96.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-26171.132 grad(E)=0.560 E(BOND)=806.763 E(ANGL)=397.964 | | E(DIHE)=4063.664 E(IMPR)=88.098 E(VDW )=2024.121 E(ELEC)=-33650.668 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=96.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-26171.726 grad(E)=0.679 E(BOND)=807.142 E(ANGL)=397.792 | | E(DIHE)=4063.824 E(IMPR)=88.181 E(VDW )=2024.884 E(ELEC)=-33652.379 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=96.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-26171.779 grad(E)=0.514 E(BOND)=807.023 E(ANGL)=397.809 | | E(DIHE)=4063.788 E(IMPR)=88.042 E(VDW )=2024.712 E(ELEC)=-33652.001 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=96.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-26172.489 grad(E)=0.371 E(BOND)=807.577 E(ANGL)=397.695 | | E(DIHE)=4063.854 E(IMPR)=88.005 E(VDW )=2025.174 E(ELEC)=-33653.593 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=96.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-26172.561 grad(E)=0.484 E(BOND)=807.884 E(ANGL)=397.686 | | E(DIHE)=4063.889 E(IMPR)=88.108 E(VDW )=2025.381 E(ELEC)=-33654.287 | | E(HARM)=0.000 E(CDIH)=2.650 E(NCS )=0.000 E(NOE )=96.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-26173.310 grad(E)=0.460 E(BOND)=808.614 E(ANGL)=397.830 | | E(DIHE)=4063.889 E(IMPR)=87.764 E(VDW )=2025.958 E(ELEC)=-33656.073 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=96.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-26173.314 grad(E)=0.498 E(BOND)=808.692 E(ANGL)=397.852 | | E(DIHE)=4063.890 E(IMPR)=87.766 E(VDW )=2026.008 E(ELEC)=-33656.224 | | E(HARM)=0.000 E(CDIH)=2.668 E(NCS )=0.000 E(NOE )=96.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-26173.903 grad(E)=0.609 E(BOND)=809.148 E(ANGL)=398.057 | | E(DIHE)=4063.970 E(IMPR)=87.557 E(VDW )=2026.524 E(ELEC)=-33657.744 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=95.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-26173.932 grad(E)=0.492 E(BOND)=809.038 E(ANGL)=398.003 | | E(DIHE)=4063.955 E(IMPR)=87.510 E(VDW )=2026.430 E(ELEC)=-33657.474 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=95.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-26174.640 grad(E)=0.400 E(BOND)=809.084 E(ANGL)=398.001 | | E(DIHE)=4063.883 E(IMPR)=87.410 E(VDW )=2026.742 E(ELEC)=-33658.291 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=95.924 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-26174.661 grad(E)=0.472 E(BOND)=809.130 E(ANGL)=398.022 | | E(DIHE)=4063.871 E(IMPR)=87.449 E(VDW )=2026.809 E(ELEC)=-33658.460 | | E(HARM)=0.000 E(CDIH)=2.603 E(NCS )=0.000 E(NOE )=95.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-26175.075 grad(E)=0.754 E(BOND)=809.224 E(ANGL)=398.011 | | E(DIHE)=4063.868 E(IMPR)=87.741 E(VDW )=2026.982 E(ELEC)=-33659.418 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=95.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-26175.147 grad(E)=0.529 E(BOND)=809.168 E(ANGL)=397.995 | | E(DIHE)=4063.868 E(IMPR)=87.530 E(VDW )=2026.932 E(ELEC)=-33659.154 | | E(HARM)=0.000 E(CDIH)=2.624 E(NCS )=0.000 E(NOE )=95.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-26175.770 grad(E)=0.336 E(BOND)=809.254 E(ANGL)=398.001 | | E(DIHE)=4063.916 E(IMPR)=87.407 E(VDW )=2027.031 E(ELEC)=-33659.914 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=95.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-26175.824 grad(E)=0.419 E(BOND)=809.343 E(ANGL)=398.039 | | E(DIHE)=4063.937 E(IMPR)=87.449 E(VDW )=2027.074 E(ELEC)=-33660.214 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=95.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-26176.420 grad(E)=0.325 E(BOND)=809.239 E(ANGL)=398.055 | | E(DIHE)=4063.885 E(IMPR)=87.442 E(VDW )=2027.148 E(ELEC)=-33660.682 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=95.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-26176.536 grad(E)=0.464 E(BOND)=809.255 E(ANGL)=398.123 | | E(DIHE)=4063.854 E(IMPR)=87.562 E(VDW )=2027.204 E(ELEC)=-33660.995 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=95.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-26176.978 grad(E)=0.654 E(BOND)=808.860 E(ANGL)=398.177 | | E(DIHE)=4063.798 E(IMPR)=87.720 E(VDW )=2027.402 E(ELEC)=-33661.326 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=95.797 | | 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= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-26177.052 grad(E)=0.457 E(BOND)=808.931 E(ANGL)=398.137 | | E(DIHE)=4063.813 E(IMPR)=87.550 E(VDW )=2027.345 E(ELEC)=-33661.237 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=95.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-26177.626 grad(E)=0.390 E(BOND)=808.363 E(ANGL)=398.037 | | E(DIHE)=4063.817 E(IMPR)=87.442 E(VDW )=2027.522 E(ELEC)=-33661.209 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=95.781 | | E(COUP)=0.000 E(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 =-26177.639 grad(E)=0.452 E(BOND)=808.284 E(ANGL)=398.033 | | E(DIHE)=4063.819 E(IMPR)=87.471 E(VDW )=2027.555 E(ELEC)=-33661.203 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=95.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-26178.161 grad(E)=0.520 E(BOND)=807.933 E(ANGL)=398.045 | | E(DIHE)=4063.921 E(IMPR)=87.267 E(VDW )=2027.774 E(ELEC)=-33661.529 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=95.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-26178.166 grad(E)=0.473 E(BOND)=807.952 E(ANGL)=398.038 | | E(DIHE)=4063.912 E(IMPR)=87.253 E(VDW )=2027.754 E(ELEC)=-33661.501 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=95.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-26178.731 grad(E)=0.409 E(BOND)=808.003 E(ANGL)=398.101 | | E(DIHE)=4063.934 E(IMPR)=87.126 E(VDW )=2028.004 E(ELEC)=-33662.316 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=95.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-26178.734 grad(E)=0.440 E(BOND)=808.016 E(ANGL)=398.112 | | E(DIHE)=4063.936 E(IMPR)=87.140 E(VDW )=2028.024 E(ELEC)=-33662.380 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=95.744 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-26179.305 grad(E)=0.393 E(BOND)=808.346 E(ANGL)=398.157 | | E(DIHE)=4063.836 E(IMPR)=87.105 E(VDW )=2028.356 E(ELEC)=-33663.477 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=95.735 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-26179.321 grad(E)=0.462 E(BOND)=808.436 E(ANGL)=398.181 | | E(DIHE)=4063.817 E(IMPR)=87.148 E(VDW )=2028.422 E(ELEC)=-33663.689 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=95.733 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-26179.631 grad(E)=0.684 E(BOND)=808.846 E(ANGL)=398.221 | | E(DIHE)=4063.715 E(IMPR)=87.307 E(VDW )=2028.863 E(ELEC)=-33664.925 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=95.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-26179.720 grad(E)=0.441 E(BOND)=808.685 E(ANGL)=398.190 | | E(DIHE)=4063.747 E(IMPR)=87.122 E(VDW )=2028.719 E(ELEC)=-33664.531 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=95.723 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-26180.234 grad(E)=0.295 E(BOND)=808.825 E(ANGL)=398.166 | | E(DIHE)=4063.671 E(IMPR)=87.063 E(VDW )=2028.974 E(ELEC)=-33665.298 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=95.715 | | 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= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-26180.337 grad(E)=0.395 E(BOND)=808.998 E(ANGL)=398.201 | | E(DIHE)=4063.622 E(IMPR)=87.130 E(VDW )=2029.156 E(ELEC)=-33665.827 | | E(HARM)=0.000 E(CDIH)=2.673 E(NCS )=0.000 E(NOE )=95.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-26180.844 grad(E)=0.436 E(BOND)=809.356 E(ANGL)=398.304 | | E(DIHE)=4063.481 E(IMPR)=87.154 E(VDW )=2029.507 E(ELEC)=-33667.003 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=95.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-26180.844 grad(E)=0.447 E(BOND)=809.369 E(ANGL)=398.309 | | E(DIHE)=4063.477 E(IMPR)=87.162 E(VDW )=2029.516 E(ELEC)=-33667.034 | | E(HARM)=0.000 E(CDIH)=2.672 E(NCS )=0.000 E(NOE )=95.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-26181.319 grad(E)=0.423 E(BOND)=809.795 E(ANGL)=398.437 | | E(DIHE)=4063.274 E(IMPR)=87.212 E(VDW )=2029.921 E(ELEC)=-33668.258 | | E(HARM)=0.000 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=95.642 | | 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= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-26181.321 grad(E)=0.396 E(BOND)=809.762 E(ANGL)=398.425 | | E(DIHE)=4063.286 E(IMPR)=87.191 E(VDW )=2029.896 E(ELEC)=-33668.184 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=95.645 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-26181.786 grad(E)=0.331 E(BOND)=809.797 E(ANGL)=398.495 | | E(DIHE)=4063.238 E(IMPR)=87.203 E(VDW )=2030.223 E(ELEC)=-33669.010 | | E(HARM)=0.000 E(CDIH)=2.657 E(NCS )=0.000 E(NOE )=95.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-26181.817 grad(E)=0.421 E(BOND)=809.841 E(ANGL)=398.538 | | E(DIHE)=4063.223 E(IMPR)=87.270 E(VDW )=2030.333 E(ELEC)=-33669.281 | | E(HARM)=0.000 E(CDIH)=2.659 E(NCS )=0.000 E(NOE )=95.600 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-26182.198 grad(E)=0.509 E(BOND)=809.645 E(ANGL)=398.659 | | E(DIHE)=4063.236 E(IMPR)=87.394 E(VDW )=2030.710 E(ELEC)=-33670.121 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=95.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-26182.220 grad(E)=0.407 E(BOND)=809.664 E(ANGL)=398.625 | | E(DIHE)=4063.233 E(IMPR)=87.312 E(VDW )=2030.638 E(ELEC)=-33669.965 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=95.590 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.5)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.5)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.022, #(violat.> 0.4)= 0 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.4)= 0 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 896 ========== set-i-atoms 88 LEU HN set-j-atoms 88 LEU HG R= 3.730 NOE= 0.00 (- 0.00/+ 3.41) Delta= -0.320 E(NOE)= 5.135 NOEPRI: RMS diff. = 0.022, #(violat.> 0.3)= 1 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.3)= 1 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 22 THR HA set-j-atoms 22 THR HB R= 2.818 NOE= 0.00 (- 0.00/+ 2.56) Delta= -0.258 E(NOE)= 3.327 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.069 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.229 E(NOE)= 2.619 ========== 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= 4.191 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.201 E(NOE)= 2.021 ========== spectrum 1 restraint 896 ========== set-i-atoms 88 LEU HN set-j-atoms 88 LEU HG R= 3.730 NOE= 0.00 (- 0.00/+ 3.41) Delta= -0.320 E(NOE)= 5.135 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.066 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.226 E(NOE)= 2.551 ========== spectrum 1 restraint 2203 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HB2 R= 5.705 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.205 E(NOE)= 2.096 ========== 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= 4.191 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.201 E(NOE)= 2.020 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.730 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.230 E(NOE)= 2.651 ========== spectrum 1 restraint 4058 ========== set-i-atoms 388 LEU HA set-j-atoms 388 LEU HD11 388 LEU HD12 388 LEU HD13 388 LEU HD21 388 LEU HD22 388 LEU HD23 R= 3.295 NOE= 0.00 (- 0.00/+ 3.09) Delta= -0.205 E(NOE)= 2.096 NOEPRI: RMS diff. = 0.022, #(violat.> 0.2)= 9 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.2)= 9 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 9.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 22 THR HA set-j-atoms 22 THR HB R= 2.818 NOE= 0.00 (- 0.00/+ 2.56) Delta= -0.258 E(NOE)= 3.327 ========== spectrum 1 restraint 43 ========== set-i-atoms 84 LEU HA set-j-atoms 84 LEU HD21 84 LEU HD22 84 LEU HD23 R= 3.404 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.194 E(NOE)= 1.885 ========== spectrum 1 restraint 190 ========== set-i-atoms 19 GLU HG1 19 GLU HG2 set-j-atoms 21 ALA HB1 21 ALA HB2 21 ALA HB3 R= 4.212 NOE= 0.00 (- 0.00/+ 4.10) Delta= -0.112 E(NOE)= 0.633 ========== spectrum 1 restraint 266 ========== set-i-atoms 11 LEU HN set-j-atoms 11 LEU HG R= 4.069 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.229 E(NOE)= 2.619 ========== spectrum 1 restraint 298 ========== set-i-atoms 19 GLU HB1 set-j-atoms 22 THR HG21 22 THR HG22 22 THR HG23 R= 4.952 NOE= 0.00 (- 0.00/+ 4.85) Delta= -0.102 E(NOE)= 0.522 ========== spectrum 1 restraint 416 ========== set-i-atoms 32 ARG HG1 32 ARG HG2 set-j-atoms 33 GLU HB1 33 GLU HB2 R= 4.356 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.126 E(NOE)= 0.790 ========== spectrum 1 restraint 459 ========== set-i-atoms 33 GLU HA set-j-atoms 36 ARG HD1 R= 5.522 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.152 E(NOE)= 1.149 ========== spectrum 1 restraint 462 ========== set-i-atoms 36 ARG HN set-j-atoms 36 ARG HD1 R= 5.628 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.128 E(NOE)= 0.822 ========== spectrum 1 restraint 469 ========== set-i-atoms 36 ARG HG1 set-j-atoms 40 ARG HN R= 5.419 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.119 E(NOE)= 0.705 ========== spectrum 1 restraint 535 ========== set-i-atoms 46 LYS HB1 set-j-atoms 47 GLU HN R= 3.853 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.153 E(NOE)= 1.166 ========== spectrum 1 restraint 556 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HB2 R= 5.699 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.199 E(NOE)= 1.983 ========== spectrum 1 restraint 626 ========== set-i-atoms 56 GLU HB1 56 GLU HB2 set-j-atoms 338 TRP HH2 R= 5.649 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.149 E(NOE)= 1.104 ========== spectrum 1 restraint 656 ========== set-i-atoms 59 LEU HD11 59 LEU HD12 59 LEU HD13 set-j-atoms 81 ALA HN R= 5.596 NOE= 0.00 (- 0.00/+ 5.48) Delta= -0.116 E(NOE)= 0.670 ========== spectrum 1 restraint 730 ========== set-i-atoms 66 ILE HN set-j-atoms 66 ILE HD11 66 ILE HD12 66 ILE HD13 R= 3.653 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.153 E(NOE)= 1.176 ========== 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= 4.191 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.201 E(NOE)= 2.021 ========== spectrum 1 restraint 896 ========== set-i-atoms 88 LEU HN set-j-atoms 88 LEU HG R= 3.730 NOE= 0.00 (- 0.00/+ 3.41) Delta= -0.320 E(NOE)= 5.135 ========== spectrum 1 restraint 962 ========== set-i-atoms 39 LEU HD11 39 LEU HD12 39 LEU HD13 set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.035 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.135 E(NOE)= 0.915 ========== spectrum 1 restraint 963 ========== set-i-atoms 63 PRO HD1 set-j-atoms 66 ILE HG12 R= 5.639 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.139 E(NOE)= 0.964 ========== spectrum 1 restraint 975 ========== set-i-atoms 49 MET HA set-j-atoms 49 MET HE1 49 MET HE2 49 MET HE3 R= 4.162 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 1141 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HE22 R= 5.686 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.186 E(NOE)= 1.738 ========== spectrum 1 restraint 1144 ========== set-i-atoms 23 GLY HN set-j-atoms 26 GLU HN R= 5.603 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.103 E(NOE)= 0.527 ========== spectrum 1 restraint 1166 ========== set-i-atoms 60 GLY HA1 set-j-atoms 67 GLN HE21 R= 4.326 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.106 E(NOE)= 0.564 ========== spectrum 1 restraint 1220 ========== set-i-atoms 89 ARG HN set-j-atoms 90 ARG HN R= 4.350 NOE= 0.00 (- 0.00/+ 4.24) Delta= -0.110 E(NOE)= 0.604 ========== spectrum 1 restraint 1456 ========== set-i-atoms 83 ALA HN set-j-atoms 324 PRO HG1 R= 5.404 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.174 E(NOE)= 1.519 ========== spectrum 1 restraint 1617 ========== set-i-atoms 82 ALA HB1 82 ALA HB2 82 ALA HB3 set-j-atoms 325 GLN HB1 325 GLN HB2 R= 3.693 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.183 E(NOE)= 1.678 ========== spectrum 1 restraint 1638 ========== set-i-atoms 18 TYR HE1 18 TYR HE2 set-j-atoms 362 LEU HG R= 5.104 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.154 E(NOE)= 1.180 ========== spectrum 1 restraint 1895 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.024 NOE= 0.00 (- 0.00/+ 3.90) Delta= -0.124 E(NOE)= 0.765 ========== spectrum 1 restraint 1902 ========== set-i-atoms 311 LEU HN set-j-atoms 311 LEU HG R= 4.066 NOE= 0.00 (- 0.00/+ 3.84) Delta= -0.226 E(NOE)= 2.551 ========== spectrum 1 restraint 2109 ========== set-i-atoms 333 GLU HA set-j-atoms 336 ARG HD1 R= 5.527 NOE= 0.00 (- 0.00/+ 5.37) Delta= -0.157 E(NOE)= 1.237 ========== spectrum 1 restraint 2112 ========== set-i-atoms 336 ARG HN set-j-atoms 336 ARG HD1 R= 5.635 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.135 E(NOE)= 0.913 ========== spectrum 1 restraint 2118 ========== set-i-atoms 336 ARG HG1 set-j-atoms 340 ARG HN R= 5.459 NOE= 0.00 (- 0.00/+ 5.30) Delta= -0.159 E(NOE)= 1.266 ========== spectrum 1 restraint 2179 ========== set-i-atoms 346 LYS HB1 set-j-atoms 347 GLU HN R= 3.829 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.129 E(NOE)= 0.831 ========== spectrum 1 restraint 2203 ========== set-i-atoms 339 LEU HD11 339 LEU HD12 339 LEU HD13 set-j-atoms 349 MET HB2 R= 5.705 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.205 E(NOE)= 2.096 ========== spectrum 1 restraint 2366 ========== set-i-atoms 366 ILE HN set-j-atoms 366 ILE HD11 366 ILE HD12 366 ILE HD13 R= 3.647 NOE= 0.00 (- 0.00/+ 3.50) Delta= -0.147 E(NOE)= 1.080 ========== 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= 4.191 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.201 E(NOE)= 2.020 ========== spectrum 1 restraint 2585 ========== set-i-atoms 363 PRO HD1 set-j-atoms 366 ILE HG12 R= 5.632 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.132 E(NOE)= 0.869 ========== spectrum 1 restraint 2598 ========== set-i-atoms 349 MET HA set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 4.178 NOE= 0.00 (- 0.00/+ 4.06) Delta= -0.118 E(NOE)= 0.694 ========== spectrum 1 restraint 2655 ========== set-i-atoms 384 LEU HA set-j-atoms 384 LEU HD21 384 LEU HD22 384 LEU HD23 R= 3.405 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.195 E(NOE)= 1.910 ========== spectrum 1 restraint 2761 ========== set-i-atoms 330 GLN HA set-j-atoms 330 GLN HE22 R= 5.730 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.230 E(NOE)= 2.651 ========== spectrum 1 restraint 2787 ========== set-i-atoms 360 GLY HA1 set-j-atoms 367 GLN HE21 R= 4.329 NOE= 0.00 (- 0.00/+ 4.22) Delta= -0.109 E(NOE)= 0.596 ========== spectrum 1 restraint 2839 ========== set-i-atoms 389 ARG HN set-j-atoms 390 ARG HN R= 4.379 NOE= 0.00 (- 0.00/+ 4.24) Delta= -0.139 E(NOE)= 0.960 ========== spectrum 1 restraint 3005 ========== set-i-atoms 349 MET HN set-j-atoms 349 MET HE1 349 MET HE2 349 MET HE3 R= 3.988 NOE= 0.00 (- 0.00/+ 3.88) Delta= -0.108 E(NOE)= 0.587 ========== spectrum 1 restraint 3085 ========== set-i-atoms 24 PRO HG1 set-j-atoms 383 ALA HN R= 5.405 NOE= 0.00 (- 0.00/+ 5.23) Delta= -0.175 E(NOE)= 1.524 ========== spectrum 1 restraint 3115 ========== set-i-atoms 337 GLN HA set-j-atoms 337 GLN HE22 R= 5.673 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.173 E(NOE)= 1.488 ========== spectrum 1 restraint 3247 ========== set-i-atoms 313 PHE HD1 313 PHE HD2 set-j-atoms 331 LEU HG R= 4.452 NOE= 0.00 (- 0.00/+ 4.34) Delta= -0.112 E(NOE)= 0.622 ========== spectrum 1 restraint 3259 ========== set-i-atoms 317 HIS HD2 set-j-atoms 319 GLU HB2 R= 5.290 NOE= 0.00 (- 0.00/+ 5.16) Delta= -0.130 E(NOE)= 0.839 ========== spectrum 1 restraint 3263 ========== set-i-atoms 25 GLN HB1 25 GLN HB2 set-j-atoms 382 ALA HB1 382 ALA HB2 382 ALA HB3 R= 3.635 NOE= 0.00 (- 0.00/+ 3.51) Delta= -0.125 E(NOE)= 0.779 ========== spectrum 1 restraint 3295 ========== set-i-atoms 62 LEU HG set-j-atoms 318 TYR HE1 318 TYR HE2 R= 5.089 NOE= 0.00 (- 0.00/+ 4.95) Delta= -0.139 E(NOE)= 0.959 ========== spectrum 1 restraint 3401 ========== set-i-atoms 25 GLN HG1 25 GLN HG2 set-j-atoms 26 GLU HN R= 4.500 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.120 E(NOE)= 0.721 ========== spectrum 1 restraint 3483 ========== set-i-atoms 32 ARG HB1 32 ARG HB2 set-j-atoms 350 LEU HD11 350 LEU HD12 350 LEU HD13 350 LEU HD21 350 LEU HD22 350 LEU HD23 R= 5.206 NOE= 0.00 (- 0.00/+ 5.09) Delta= -0.116 E(NOE)= 0.672 ========== spectrum 1 restraint 3586 ========== set-i-atoms 47 GLU HG1 47 GLU HG2 set-j-atoms 48 GLN HN R= 3.978 NOE= 0.00 (- 0.00/+ 3.87) Delta= -0.108 E(NOE)= 0.586 ========== spectrum 1 restraint 3613 ========== set-i-atoms 51 GLU HN set-j-atoms 51 GLU HG1 51 GLU HG2 R= 3.775 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.185 E(NOE)= 1.703 ========== spectrum 1 restraint 3733 ========== 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 HD1 74 ARG HD2 R= 3.650 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.130 E(NOE)= 0.840 ========== spectrum 1 restraint 3830 ========== set-i-atoms 325 GLN HG1 325 GLN HG2 set-j-atoms 326 GLU HN R= 4.489 NOE= 0.00 (- 0.00/+ 4.38) Delta= -0.109 E(NOE)= 0.591 ========== spectrum 1 restraint 3938 ========== set-i-atoms 351 GLU HN set-j-atoms 351 GLU HG1 351 GLU HG2 R= 3.771 NOE= 0.00 (- 0.00/+ 3.59) Delta= -0.181 E(NOE)= 1.639 ========== spectrum 1 restraint 4058 ========== set-i-atoms 388 LEU HA set-j-atoms 388 LEU HD11 388 LEU HD12 388 LEU HD13 388 LEU HD21 388 LEU HD22 388 LEU HD23 R= 3.295 NOE= 0.00 (- 0.00/+ 3.09) Delta= -0.205 E(NOE)= 2.096 NOEPRI: RMS diff. = 0.022, #(violat.> 0.1)= 56 of 4063 NOEs NOEPRI: RMS diff. class NIL = 0.022, #(viol.> 0.1)= 56 of 4063 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 56.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.216919E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.408 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.408494 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 39 CG | 39 CD1 ) 1.459 1.521 -0.062 0.956 250.000 ( 49 CB | 49 CG ) 1.467 1.520 -0.053 0.696 250.000 ( 88 N | 88 CA ) 1.381 1.458 -0.077 1.497 250.000 ( 88 CB | 88 CG ) 1.477 1.530 -0.053 0.702 250.000 ( 89 C | 90 N ) 1.267 1.329 -0.062 0.967 250.000 ( 319 N | 319 CA ) 1.401 1.458 -0.057 0.821 250.000 ( 318 C | 319 N ) 1.277 1.329 -0.052 0.665 250.000 ( 325 CD | 325 NE2 ) 1.275 1.328 -0.053 0.713 250.000 ( 339 CG | 339 CD1 ) 1.455 1.521 -0.066 1.088 250.000 ( 389 C | 390 N ) 1.276 1.329 -0.053 0.698 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.018 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.179483E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 10 CD | 10 NE | 10 HE ) 112.805 118.099 -5.294 0.427 50.000 ( 10 HH11| 10 NH1 | 10 HH12) 112.686 120.002 -7.316 0.815 50.000 ( 10 HH21| 10 NH2 | 10 HH22) 114.831 120.002 -5.170 0.407 50.000 ( 11 HN | 11 N | 11 CA ) 113.017 119.237 -6.219 0.589 50.000 ( 11 CB | 11 CG | 11 HG ) 100.151 109.249 -9.098 1.261 50.000 ( 12 HH11| 12 NH1 | 12 HH12) 114.119 120.002 -5.883 0.527 50.000 ( 14 CZ | 14 NH2 | 14 HH22) 125.621 119.999 5.621 0.481 50.000 ( 14 HH21| 14 NH2 | 14 HH22) 114.526 120.002 -5.476 0.457 50.000 ( 22 N | 22 CA | 22 CB ) 104.772 111.488 -6.715 3.434 250.000 ( 22 CA | 22 CB | 22 HB ) 97.661 108.278 -10.616 1.717 50.000 ( 22 CA | 22 CB | 22 CG2 ) 116.846 110.488 6.358 3.079 250.000 ( 25 CB | 25 CG | 25 CD ) 117.857 112.594 5.263 2.109 250.000 ( 32 HH11| 32 NH1 | 32 HH12) 113.912 120.002 -6.089 0.565 50.000 ( 39 CG | 39 CD1 | 39 HD13) 103.996 109.473 -5.476 0.457 50.000 ( 46 C | 47 N | 47 HN ) 113.959 119.249 -5.290 0.426 50.000 ( 49 CG | 49 SD | 49 CE ) 95.033 100.899 -5.865 2.620 250.000 ( 62 CA | 62 CB | 62 HB2 ) 103.157 109.283 -6.126 0.572 50.000 ( 74 HD2 | 74 CD | 74 NE ) 114.480 108.903 5.577 0.474 50.000 ( 74 HH21| 74 NH2 | 74 HH22) 114.264 120.002 -5.738 0.501 50.000 ( 84 N | 84 CA | 84 HA ) 99.147 108.051 -8.904 1.207 50.000 ( 84 N | 84 CA | 84 CB ) 117.896 110.476 7.419 4.192 250.000 ( 88 HN | 88 N | 88 CA ) 109.843 119.237 -9.393 1.344 50.000 ( 88 CB | 88 CG | 88 HG ) 96.275 109.249 -12.974 2.564 50.000 ( 88 HG | 88 CG | 88 CD1 ) 115.505 108.128 7.377 0.829 50.000 ( 87 C | 88 N | 88 HN ) 127.470 119.249 8.222 1.030 50.000 ( 89 HH11| 89 NH1 | 89 HH12) 114.021 120.002 -5.981 0.545 50.000 ( 90 HN | 90 N | 90 CA ) 124.587 119.237 5.350 0.436 50.000 ( 310 HH11| 310 NH1 | 310 HH12) 114.158 120.002 -5.843 0.520 50.000 ( 311 HN | 311 N | 311 CA ) 113.243 119.237 -5.993 0.547 50.000 ( 311 CB | 311 CG | 311 HG ) 100.104 109.249 -9.145 1.274 50.000 ( 325 CB | 325 CG | 325 CD ) 117.973 112.594 5.379 2.203 250.000 ( 333 N | 333 CA | 333 HA ) 113.601 108.051 5.550 0.469 50.000 ( 339 CG | 339 CD1 | 339 HD13) 104.262 109.473 -5.210 0.413 50.000 ( 340 HN | 340 N | 340 CA ) 114.049 119.237 -5.188 0.410 50.000 ( 345 CB | 345 OG | 345 HG ) 104.362 109.497 -5.135 0.402 50.000 ( 347 N | 347 CA | 347 HA ) 102.606 108.051 -5.445 0.452 50.000 ( 347 HA | 347 CA | 347 C ) 103.678 108.991 -5.314 0.430 50.000 ( 349 CG | 349 SD | 349 CE ) 95.791 100.899 -5.108 1.987 250.000 ( 355 CA | 355 CB | 355 HB1 ) 102.900 109.283 -6.383 0.621 50.000 ( 374 N | 374 CA | 374 HA ) 102.876 108.051 -5.175 0.408 50.000 ( 374 N | 374 CA | 374 CB ) 116.324 110.476 5.848 2.604 250.000 ( 384 N | 384 CA | 384 HA ) 99.818 108.051 -8.232 1.032 50.000 ( 384 N | 384 CA | 384 CB ) 117.947 110.476 7.470 4.250 250.000 ( 388 HA | 388 CA | 388 C ) 102.863 108.991 -6.129 0.572 50.000 ( 389 CZ | 389 NH1 | 389 HH11) 125.201 119.999 5.202 0.412 50.000 ( 389 HH11| 389 NH1 | 389 HH12) 112.286 120.002 -7.716 0.907 50.000 ( 389 HH21| 389 NH2 | 389 HH22) 114.197 120.002 -5.805 0.513 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 47 RMS deviation= 1.232 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.23214 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 47.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) 173.160 180.000 6.840 1.425 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -172.589 180.000 -7.411 1.673 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) 174.648 180.000 5.352 0.873 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 174.256 180.000 5.744 1.005 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) 172.861 180.000 7.139 1.552 100.000 0 ( 70 CA | 70 C | 71 N | 71 CA ) -174.862 180.000 -5.138 0.804 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -174.693 180.000 -5.307 0.858 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) 174.719 180.000 5.281 0.850 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) -170.988 180.000 -9.012 2.474 100.000 0 ( 313 CA | 313 C | 314 N | 314 CA ) -171.016 180.000 -8.984 2.459 100.000 0 ( 317 CA | 317 C | 318 N | 318 CA ) 173.641 180.000 6.359 1.232 100.000 0 ( 342 CA | 342 C | 343 N | 343 CA ) -172.189 180.000 -7.811 1.858 100.000 0 ( 361 CA | 361 C | 362 N | 362 CA ) 174.592 180.000 5.408 0.891 100.000 0 ( 370 CA | 370 C | 371 N | 371 CA ) -174.792 180.000 -5.208 0.826 100.000 0 ( 373 CA | 373 C | 374 N | 374 CA ) -171.425 180.000 -8.575 2.240 100.000 0 ( 377 CA | 377 C | 378 N | 378 CA ) -174.204 180.000 -5.796 1.023 100.000 0 ( 387 CA | 387 C | 388 N | 388 CA ) -174.909 180.000 -5.091 0.789 100.000 0 ( 388 CA | 388 C | 389 N | 389 CA ) 173.220 180.000 6.780 1.400 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 18 RMS deviation= 1.156 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.15648 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 18.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7423 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 2941 atoms have been selected out of 7423 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 352767 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-6848.353 grad(E)=3.014 E(BOND)=83.783 E(ANGL)=339.893 | | E(DIHE)=812.647 E(IMPR)=87.312 E(VDW )=-743.127 E(ELEC)=-7527.135 | | E(HARM)=0.000 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=95.590 | | 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 | ------------------------------------------------------------------------------- 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 7423 ASSFIL: file /u/francis/znf42/9valid/160b-dup/refined_input/refined_19.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= 7423 current= 0 HEAP: maximum use= 3146695 current use= 822672 X-PLOR: total CPU time= 1525.1500 s X-PLOR: entry time at 16:28:04 21-Dec-05 X-PLOR: exit time at 16:53:31 21-Dec-05