============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.2 Status: Developmental version ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-1999 Yale University ============================================================ Running on machine: hostname unknown (x86_64/Linux,64-bit) Program started by: gliu Program started at: 14:06:07 on 13-Sep-2010 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>!$Revision: 2.6 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: re_h2o.inp,v $ CNSsolve> CNSsolve>{* ========================================================================== *} CNSsolve>remarks re_h2o.inp (derived from sa_l.inp) CNSsolve>remarks Author: Michael Nilges, Jens Linge 26.8.98 CNSsolve>remarks seperated from ARIA1.2 and modified by Jinwon Jung 2003.2.25 CNSsolve>{* ========================================================================== *} CNSsolve> CNSsolve>{* ============ things you want to change ================= *} CNSsolve>evaluate ($seed = 535993160 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.535993E+09 (real) CNSsolve>evaluate ($count = 2 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 2.00000 (real) CNSsolve>evaluate ($strucfile = "hr44_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "hr44_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6 EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve> PROLSQ|CONTACT *} CNSsolve>evaluate ($heatingc = "200") EVALUATE: symbol $HEATINGC set to "200" (string) CNSsolve>evaluate ($hotcycle = "1000") EVALUATE: symbol $HOTCYCLE set to "1000" (string) CNSsolve>evaluate ($coolcycl = "100") EVALUATE: symbol $COOLCYCL set to "100" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($rootname = "cnsPDB/sa_cns_") EVALUATE: symbol $ROOTNAME set to "cnsPDB/sa_cns_" (string) CNSsolve>evaluate ($outname = "refinedPDB/resa_") EVALUATE: symbol $OUTNAME set to "refinedPDB/resa_" (string) CNSsolve>evaluate ($outwatr = "refinedPDB_w/resa_") EVALUATE: symbol $OUTWATR set to "refinedPDB_w/resa_" (string) CNSsolve>evaluate ($finomega = 100) EVALUATE: symbol $FINOMEGA set to 100.000 (real) CNSsolve>evaluate ($wpdb = "TOPOWAT:boxtyp20.pdb") {* For generate_water.cns *} EVALUATE: symbol $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve> CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveHbond = "yes") EVALUATE: symbol $HAVEHBOND set to "yes" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "hr44_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "hr44_noe.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "hr44_hbond.tbl") EVALUATE: symbol $HBN_RSTRS set to "hr44_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "hr44_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "hr44_dihe.tbl" (string) CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($HaveJcoup = "no") CNSsolve>evaluate ($filejcoup = "hr44_Jhnha.tbl") CNSsolve>evaluate ($HaveRDC = "no") CNSsolve>evaluate ($filesani = "hr44_sani.tbl") ! file with RDC restraints CNSsolve>evaluate ($axispdb = "axis.pdb") ! file with axis COORDS CNSsolve>evaluate ($HaveCaCbShifts = "no") CNSsolve>evaluate ($fileshifts_CaCb = "hr44_shiftsCACB.tbl") CNSsolve>**********************} CNSsolve> CNSsolve>{* =============== things yo don't want to change ================ *} CNSsolve>{* -- from here down you need to change nothing unless you know -- *} CNSsolve>{* -- what you are doing ....... -- *} CNSsolve>{* ==== protocol starts ==== *} CNSsolve> CNSsolve>set seed $seed end CNSsolve>set abort normal end CNSsolve>topology RTFRDR> @@TOPOWAT:topallhdg5.3.pro ASSFIL: file /farm/software/WaterRefinement_cns/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR> @@TOPOWAT:topallhdg5.3.sol RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> @@TOPOWAT:ion.top RTFRDR>remarks file toppar/ion.top RTFRDR>remarks topology and masses for common ions RTFRDR>remarks Dingle atom ion residues are given the name of the element. RTFRDR>remarks By default the atom will be uncharged (eg. the residue MG will RTFRDR>remarks contain the atom called MG with zero charge). RTFRDR>remarks To use the charged species the charge state is appended to RTFRDR>remarks the atom name (eg to use MG2+ the residue name is MG2, and the RTFRDR>remarks atom name is MG+2 and has charge +2.0). RTFRDR>remarks NOTE: not all ionic species are represented RTFRDR>remarks PDA 02/09/99 RTFRDR> RTFRDR>set echo=false end Program version= 1.2 File version= 1.2 %RTFRDR-ERR: duplicate (P-)RESIdue name CO RTFRDR>end CNSsolve> CNSsolve>! read coordinate and copy to reference coordinate set CNSsolve> CNSsolve>! the water refinement uses a full Lenard-Jones potential: CNSsolve>evaluate ($par_nonbonded = $miparm) CNSsolve>!!evaluate ($par_nonbonded = $toppar.par_nonbonded) CNSsolve> CNSsolve>!read the parameter files: CNSsolve>PARAMETER PARRDR> @@TOPOWAT:parallhdg5.3.pro 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> remark Using PARAM19 choice (RTT) PARRDR> set echo off message off end PARRDR> @@TOPOWAT:ion.param PARRDR>remarks file toppar/ion.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set echo=off end Program version= 1.2 File version= 1.2 PARRDR> PARRDR> nbonds {* load a few defaults, main load is done below *} NBDSET> nbxmod=5 tolerance 0.5 wmin=1.5 NBDSET> end PARRDR>end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> CNSsolve>{* -- adjust NBONds depending on param being used -- *} CNSsolve>{* CNSsolve> -- depending on the choice of paramaters to be used here the CNSsolve> -- most advised selection for nonbonded parameters is done. CNSsolve>*} CNSsolve> if ( $miparm = "OPLSX" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 atom cdiel shift CNSsolve> repel=0.0 tolerance 0.5 CNSsolve> eps=1.0 e14fac=0.4 inhibit 0.25 CNSsolve> end CNSsolve> end {* this to end parameter *} CNSsolve> {---------------- PROLSQ ---------------------} CNSsolve> elseif ( $miparm = "PROLSQ" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> {-----------------PARAM19---------------------} CNSsolve> elseif ( $miparm = "PARAM19" ) then CNSsolve> parameter PARRDR> nbonds NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 NBDSET> nbxmod=5 atom cdiel shift NBDSET> repel=0.0 tolerance 0.5 NBDSET> end PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> {----------------PARMALLH6--------------------} CNSsolve> elseif ( $miparm = "PARMALLH6" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=0.8 tolerance 0.5 CNSsolve> rexponent=2 irexponent=2 rconst=5.0 CNSsolve> end CNSsolve> end CNSsolve> {---------------- CONTACT -----------------} CNSsolve> elseif ( $miparm = "CONTACT" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=7.0 ctofnb=6.0 ctonnb=5.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve>{* before it was a cycle, now it is done only once *} CNSsolve> CNSsolve> evaluate ($pdbfile = $rootname+encode($count)+".pdb") CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 200000) NBOND= 0(MAXB= 200000) -> NTHETA= 0(MAXT= 400000) NGRP= 0(MAXGRP= 200000) -> NPHI= 0(MAXP= 400000) NIMPHI= 0(MAXIMP= 200000) -> NNB= 0(MAXNB= 200000) CNSsolve> structure @@$strucfile end STRUcture>data_cns_mtf REMARKS FILENAME="/farm/data/gliu/projects/HR4495E/cns/calc15/hr44_h2o.mtf" REMARKS coordinates built for more than 100 hundred atoms REMARKS DATE:13-Sep-2010 14:04:24 created by user: gliu REMARKS VERSION:1.2 Status of internal molecular topology database: -> NATOM= 1980(MAXA= 200000) NBOND= 1999(MAXB= 200000) -> NTHETA= 3620(MAXT= 400000) NGRP= 128(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) STRUcture> STRUcture> end CNSsolve> CNSsolve> evaluate ($HaveCis = "no") {* -- Apply possible CIS peptide patches -- *} CNSsolve> if ( $HaveCis = "yes" ) then CNSsolve> !CISpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHisd = "no") {* -- Apply possible HISD peptide patches -- *} CNSsolve> if ( $HaveHisd = "yes" ) then CNSsolve> !HISDpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHise = "no") {* -- Apply possible HISE peptide patches -- *} CNSsolve> if ( $HaveHise = "yes" ) then CNSsolve> !HISEpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} CNSsolve> if ( $HaveDisu = "yes" ) then CNSsolve> !SSBridge info CNSsolve> end if CNSsolve> CNSsolve> coor init end CNSsolve> coor @@$pdbfile COOR>REMARK FILENAME="/farm/data/gliu/projects/HR4495E/cns/calc15/cnsPDB/sa_cns_2." COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:13-Sep-2010 14:04:34 created by user: gliu COOR>REMARK VERSION:1.2 COOR>ATOM 1 HA MET 1 2.550 -29.156 -5.231 1.00 71.31 COOR>ATOM 2 CB MET 1 3.012 -27.518 -6.539 1.00 32.12 CNSsolve> do (refx = x) (all) CNSsolve> do (refy = y) (all) CNSsolve> do (refz = z) (all) CNSsolve> CNSsolve> ! generate water layer CNSsolve> do (segid = "PROT") (segid " ") CNSsolve> @TOPOWAT:generate_water.cns CNSsolve>!$Revision: 2.2 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: generate_water.cns,v $ CNSsolve> CNSsolve>! generate_water.cns CNSsolve>! soaks a protein structure in a layer of water CNSsolve>! can be applied iteratively (using dyncount > 1) CNSsolve>! CNSsolve>! ************************************ CNSsolve>! * Authors and copyright: * CNSsolve>! * Michael Nilges, Jens Linge, EMBL * CNSsolve>! * No warranty implied or expressed * CNSsolve>! * All rights reserved * CNSsolve>! ************************************ CNSsolve> CNSsolve>eval ($boxlength = 18.856) ! length of Brooks' water box CNSsolve>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) CNSsolve>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) CNSsolve>eval ($water_diam = 2.4) ! diameter of water molecule CNSsolve>eval ($dyncount = 1) ! iteration number (usually 1) CNSsolve> CNSsolve>eval ($water = "WAT" + encode($dyncount)) CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 29.333000 CNSsolve>evaluate ($xmax = $result) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -7.783000 CNSsolve>evaluate ($xmin = $result) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = -10.440000 CNSsolve>evaluate ($ymax = $result) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -46.056000 CNSsolve>evaluate ($ymin = $result) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 46.549000 CNSsolve>evaluate ($zmax = $result) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -8.692000 CNSsolve>evaluate ($zmin = $result) CNSsolve> CNSsolve> CNSsolve>! loop over several iterations of water filling and dynamics CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>! determine how many boxes are necessary in each dimension CNSsolve>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) CNSsolve>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) CNSsolve>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) CNSsolve> CNSsolve>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) CNSsolve>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) CNSsolve>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) CNSsolve> CNSsolve>set echo on message on end CNSsolve>eval ($xcount=0) EVALUATE: symbol $XCOUNT set to 0.00000 (real) CNSsolve>eval ($xtrans = $xmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $XTRANS set to -27.6110 (real) CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 1.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to -8.75500 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -65.8840 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -47.0280 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2628(MAXA= 200000) NBOND= 2431(MAXB= 200000) -> NTHETA= 3836(MAXT= 400000) NGRP= 344(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2628 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2628 COOR: using atom subset. COOR: translation vector =( -8.755000 -47.028000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2628 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 2628 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2628 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 215 atoms have been selected out of 2628 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 2628 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1983(MAXA= 200000) NBOND= 2001(MAXB= 200000) -> NTHETA= 3621(MAXT= 400000) NGRP= 129(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 1983 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2631(MAXA= 200000) NBOND= 2433(MAXB= 200000) -> NTHETA= 3837(MAXT= 400000) NGRP= 345(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2631 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2631 COOR: using atom subset. COOR: translation vector =( -8.755000 -47.028000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2631 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 2631 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2631 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 185 atoms have been selected out of 2631 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 573 atoms have been selected out of 2631 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2058(MAXA= 200000) NBOND= 2051(MAXB= 200000) -> NTHETA= 3646(MAXT= 400000) NGRP= 154(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 75 atoms have been selected out of 2058 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2706(MAXA= 200000) NBOND= 2483(MAXB= 200000) -> NTHETA= 3862(MAXT= 400000) NGRP= 370(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2706 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2706 COOR: using atom subset. COOR: translation vector =( -8.755000 -47.028000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2706 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 22 atoms have been selected out of 2706 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2706 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 152 atoms have been selected out of 2706 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 522 atoms have been selected out of 2706 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2184(MAXA= 200000) NBOND= 2135(MAXB= 200000) -> NTHETA= 3688(MAXT= 400000) NGRP= 196(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 126 atoms have been selected out of 2184 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2832(MAXA= 200000) NBOND= 2567(MAXB= 200000) -> NTHETA= 3904(MAXT= 400000) NGRP= 412(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2832 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2832 COOR: using atom subset. COOR: translation vector =( -8.755000 -47.028000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2832 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 3 atoms have been selected out of 2832 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2832 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 191 atoms have been selected out of 2832 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 582 atoms have been selected out of 2832 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2250(MAXA= 200000) NBOND= 2179(MAXB= 200000) -> NTHETA= 3710(MAXT= 400000) NGRP= 218(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 66 atoms have been selected out of 2250 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2898(MAXA= 200000) NBOND= 2611(MAXB= 200000) -> NTHETA= 3926(MAXT= 400000) NGRP= 434(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2898 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2898 COOR: using atom subset. COOR: translation vector =( -8.755000 -47.028000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2898 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 2898 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2898 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2898 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2898 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2250(MAXA= 200000) NBOND= 2179(MAXB= 200000) -> NTHETA= 3710(MAXT= 400000) NGRP= 218(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W115" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2250 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -28.1720 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2898(MAXA= 200000) NBOND= 2611(MAXB= 200000) -> NTHETA= 3926(MAXT= 400000) NGRP= 434(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2898 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2898 COOR: using atom subset. COOR: translation vector =( -8.755000 -28.172000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2898 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 2898 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2898 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 168 atoms have been selected out of 2898 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 522 atoms have been selected out of 2898 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2376(MAXA= 200000) NBOND= 2263(MAXB= 200000) -> NTHETA= 3752(MAXT= 400000) NGRP= 260(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 126 atoms have been selected out of 2376 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3024(MAXA= 200000) NBOND= 2695(MAXB= 200000) -> NTHETA= 3968(MAXT= 400000) NGRP= 476(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3024 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3024 COOR: using atom subset. COOR: translation vector =( -8.755000 -28.172000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3024 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 35 atoms have been selected out of 3024 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3024 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 112 atoms have been selected out of 3024 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 441 atoms have been selected out of 3024 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2583(MAXA= 200000) NBOND= 2401(MAXB= 200000) -> NTHETA= 3821(MAXT= 400000) NGRP= 329(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 207 atoms have been selected out of 2583 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3231(MAXA= 200000) NBOND= 2833(MAXB= 200000) -> NTHETA= 4037(MAXT= 400000) NGRP= 545(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3231 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3231 COOR: using atom subset. COOR: translation vector =( -8.755000 -28.172000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3231 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 100 atoms have been selected out of 3231 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3231 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 60 atoms have been selected out of 3231 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 480 atoms have been selected out of 3231 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2751(MAXA= 200000) NBOND= 2513(MAXB= 200000) -> NTHETA= 3877(MAXT= 400000) NGRP= 385(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 168 atoms have been selected out of 2751 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3399(MAXA= 200000) NBOND= 2945(MAXB= 200000) -> NTHETA= 4093(MAXT= 400000) NGRP= 601(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3399 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3399 COOR: using atom subset. COOR: translation vector =( -8.755000 -28.172000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3399 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 3399 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3399 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 182 atoms have been selected out of 3399 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 3399 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2835(MAXA= 200000) NBOND= 2569(MAXB= 200000) -> NTHETA= 3905(MAXT= 400000) NGRP= 413(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 2835 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3483(MAXA= 200000) NBOND= 3001(MAXB= 200000) -> NTHETA= 4121(MAXT= 400000) NGRP= 629(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3483 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3483 COOR: using atom subset. COOR: translation vector =( -8.755000 -28.172000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3483 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3483 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3483 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3483 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3483 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2835(MAXA= 200000) NBOND= 2569(MAXB= 200000) -> NTHETA= 3905(MAXT= 400000) NGRP= 413(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W125" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2835 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -9.31600 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3483(MAXA= 200000) NBOND= 3001(MAXB= 200000) -> NTHETA= 4121(MAXT= 400000) NGRP= 629(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3483 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3483 COOR: using atom subset. COOR: translation vector =( -8.755000 -9.316000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3483 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3483 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3483 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3483 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3483 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2835(MAXA= 200000) NBOND= 2569(MAXB= 200000) -> NTHETA= 3905(MAXT= 400000) NGRP= 413(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2835 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3483(MAXA= 200000) NBOND= 3001(MAXB= 200000) -> NTHETA= 4121(MAXT= 400000) NGRP= 629(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3483 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3483 COOR: using atom subset. COOR: translation vector =( -8.755000 -9.316000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3483 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 7 atoms have been selected out of 3483 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3483 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 181 atoms have been selected out of 3483 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 3483 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2919(MAXA= 200000) NBOND= 2625(MAXB= 200000) -> NTHETA= 3933(MAXT= 400000) NGRP= 441(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 2919 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3567(MAXA= 200000) NBOND= 3057(MAXB= 200000) -> NTHETA= 4149(MAXT= 400000) NGRP= 657(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3567 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3567 COOR: using atom subset. COOR: translation vector =( -8.755000 -9.316000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3567 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 22 atoms have been selected out of 3567 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3567 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 147 atoms have been selected out of 3567 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 507 atoms have been selected out of 3567 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3060(MAXA= 200000) NBOND= 2719(MAXB= 200000) -> NTHETA= 3980(MAXT= 400000) NGRP= 488(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 141 atoms have been selected out of 3060 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3708(MAXA= 200000) NBOND= 3151(MAXB= 200000) -> NTHETA= 4196(MAXT= 400000) NGRP= 704(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3708 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3708 COOR: using atom subset. COOR: translation vector =( -8.755000 -9.316000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3708 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3708 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3708 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 3708 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 3708 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3069(MAXA= 200000) NBOND= 2725(MAXB= 200000) -> NTHETA= 3983(MAXT= 400000) NGRP= 491(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 3069 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3717(MAXA= 200000) NBOND= 3157(MAXB= 200000) -> NTHETA= 4199(MAXT= 400000) NGRP= 707(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3717 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3717 COOR: using atom subset. COOR: translation vector =( -8.755000 -9.316000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3717 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3717 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3717 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3717 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3717 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3069(MAXA= 200000) NBOND= 2725(MAXB= 200000) -> NTHETA= 3983(MAXT= 400000) NGRP= 491(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W135" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3069 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 2.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to 10.1010 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -65.8840 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -47.0280 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3717(MAXA= 200000) NBOND= 3157(MAXB= 200000) -> NTHETA= 4199(MAXT= 400000) NGRP= 707(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3717 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3717 COOR: using atom subset. COOR: translation vector =( 10.101000 -47.028000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3717 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 3717 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3717 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 3717 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 3717 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3078(MAXA= 200000) NBOND= 2731(MAXB= 200000) -> NTHETA= 3986(MAXT= 400000) NGRP= 494(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 3078 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3726(MAXA= 200000) NBOND= 3163(MAXB= 200000) -> NTHETA= 4202(MAXT= 400000) NGRP= 710(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3726 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3726 COOR: using atom subset. COOR: translation vector =( 10.101000 -47.028000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3726 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 12 atoms have been selected out of 3726 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3726 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 165 atoms have been selected out of 3726 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 531 atoms have been selected out of 3726 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3195(MAXA= 200000) NBOND= 2809(MAXB= 200000) -> NTHETA= 4025(MAXT= 400000) NGRP= 533(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 117 atoms have been selected out of 3195 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3843(MAXA= 200000) NBOND= 3241(MAXB= 200000) -> NTHETA= 4241(MAXT= 400000) NGRP= 749(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3843 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3843 COOR: using atom subset. COOR: translation vector =( 10.101000 -47.028000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3843 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 92 atoms have been selected out of 3843 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3843 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 62 atoms have been selected out of 3843 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 3843 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3381(MAXA= 200000) NBOND= 2933(MAXB= 200000) -> NTHETA= 4087(MAXT= 400000) NGRP= 595(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 3381 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4029(MAXA= 200000) NBOND= 3365(MAXB= 200000) -> NTHETA= 4303(MAXT= 400000) NGRP= 811(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4029 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4029 COOR: using atom subset. COOR: translation vector =( 10.101000 -47.028000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4029 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 32 atoms have been selected out of 4029 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4029 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 142 atoms have been selected out of 4029 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 522 atoms have been selected out of 4029 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3507(MAXA= 200000) NBOND= 3017(MAXB= 200000) -> NTHETA= 4129(MAXT= 400000) NGRP= 637(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 126 atoms have been selected out of 3507 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4155(MAXA= 200000) NBOND= 3449(MAXB= 200000) -> NTHETA= 4345(MAXT= 400000) NGRP= 853(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4155 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4155 COOR: using atom subset. COOR: translation vector =( 10.101000 -47.028000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4155 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 4155 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4155 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4155 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4155 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3507(MAXA= 200000) NBOND= 3017(MAXB= 200000) -> NTHETA= 4129(MAXT= 400000) NGRP= 637(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W215" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3507 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -28.1720 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4155(MAXA= 200000) NBOND= 3449(MAXB= 200000) -> NTHETA= 4345(MAXT= 400000) NGRP= 853(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4155 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4155 COOR: using atom subset. COOR: translation vector =( 10.101000 -28.172000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4155 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 44 atoms have been selected out of 4155 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4155 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 101 atoms have been selected out of 4155 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 435 atoms have been selected out of 4155 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3720(MAXA= 200000) NBOND= 3159(MAXB= 200000) -> NTHETA= 4200(MAXT= 400000) NGRP= 708(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 213 atoms have been selected out of 3720 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4368(MAXA= 200000) NBOND= 3591(MAXB= 200000) -> NTHETA= 4416(MAXT= 400000) NGRP= 924(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4368 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4368 COOR: using atom subset. COOR: translation vector =( 10.101000 -28.172000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4368 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 156 atoms have been selected out of 4368 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4368 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 4 atoms have been selected out of 4368 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 480 atoms have been selected out of 4368 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3888(MAXA= 200000) NBOND= 3271(MAXB= 200000) -> NTHETA= 4256(MAXT= 400000) NGRP= 764(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 168 atoms have been selected out of 3888 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4536(MAXA= 200000) NBOND= 3703(MAXB= 200000) -> NTHETA= 4472(MAXT= 400000) NGRP= 980(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4536 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4536 COOR: using atom subset. COOR: translation vector =( 10.101000 -28.172000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4536 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 215 atoms have been selected out of 4536 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4536 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 4536 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 4536 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3891(MAXA= 200000) NBOND= 3273(MAXB= 200000) -> NTHETA= 4257(MAXT= 400000) NGRP= 765(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 3891 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4539(MAXA= 200000) NBOND= 3705(MAXB= 200000) -> NTHETA= 4473(MAXT= 400000) NGRP= 981(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4539 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4539 COOR: using atom subset. COOR: translation vector =( 10.101000 -28.172000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4539 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 48 atoms have been selected out of 4539 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4539 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 104 atoms have been selected out of 4539 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 456 atoms have been selected out of 4539 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4083(MAXA= 200000) NBOND= 3401(MAXB= 200000) -> NTHETA= 4321(MAXT= 400000) NGRP= 829(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 192 atoms have been selected out of 4083 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4731(MAXA= 200000) NBOND= 3833(MAXB= 200000) -> NTHETA= 4537(MAXT= 400000) NGRP= 1045(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4731 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4731 COOR: using atom subset. COOR: translation vector =( 10.101000 -28.172000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4731 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 4731 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4731 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4731 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4731 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4083(MAXA= 200000) NBOND= 3401(MAXB= 200000) -> NTHETA= 4321(MAXT= 400000) NGRP= 829(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W225" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4083 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -9.31600 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4731(MAXA= 200000) NBOND= 3833(MAXB= 200000) -> NTHETA= 4537(MAXT= 400000) NGRP= 1045(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4731 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4731 COOR: using atom subset. COOR: translation vector =( 10.101000 -9.316000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4731 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 4731 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4731 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 210 atoms have been selected out of 4731 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 4731 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4101(MAXA= 200000) NBOND= 3413(MAXB= 200000) -> NTHETA= 4327(MAXT= 400000) NGRP= 835(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 4101 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4749(MAXA= 200000) NBOND= 3845(MAXB= 200000) -> NTHETA= 4543(MAXT= 400000) NGRP= 1051(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4749 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4749 COOR: using atom subset. COOR: translation vector =( 10.101000 -9.316000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4749 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 34 atoms have been selected out of 4749 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4749 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 125 atoms have been selected out of 4749 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 477 atoms have been selected out of 4749 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4272(MAXA= 200000) NBOND= 3527(MAXB= 200000) -> NTHETA= 4384(MAXT= 400000) NGRP= 892(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 171 atoms have been selected out of 4272 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4920(MAXA= 200000) NBOND= 3959(MAXB= 200000) -> NTHETA= 4600(MAXT= 400000) NGRP= 1108(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4920 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4920 COOR: using atom subset. COOR: translation vector =( 10.101000 -9.316000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4920 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 69 atoms have been selected out of 4920 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4920 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 85 atoms have been selected out of 4920 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 4920 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4458(MAXA= 200000) NBOND= 3651(MAXB= 200000) -> NTHETA= 4446(MAXT= 400000) NGRP= 954(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 4458 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5106(MAXA= 200000) NBOND= 4083(MAXB= 200000) -> NTHETA= 4662(MAXT= 400000) NGRP= 1170(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5106 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5106 COOR: using atom subset. COOR: translation vector =( 10.101000 -9.316000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 197 atoms have been selected out of 5106 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 591 atoms have been selected out of 5106 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4515(MAXA= 200000) NBOND= 3689(MAXB= 200000) -> NTHETA= 4465(MAXT= 400000) NGRP= 973(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 57 atoms have been selected out of 4515 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5163(MAXA= 200000) NBOND= 4121(MAXB= 200000) -> NTHETA= 4681(MAXT= 400000) NGRP= 1189(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5163 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5163 COOR: using atom subset. COOR: translation vector =( 10.101000 -9.316000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5163 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5163 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5163 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5163 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5163 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4515(MAXA= 200000) NBOND= 3689(MAXB= 200000) -> NTHETA= 4465(MAXT= 400000) NGRP= 973(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W235" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4515 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 3.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to 28.9570 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -65.8840 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -47.0280 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5163(MAXA= 200000) NBOND= 4121(MAXB= 200000) -> NTHETA= 4681(MAXT= 400000) NGRP= 1189(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5163 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5163 COOR: using atom subset. COOR: translation vector =( 28.957000 -47.028000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5163 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5163 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5163 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5163 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5163 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4515(MAXA= 200000) NBOND= 3689(MAXB= 200000) -> NTHETA= 4465(MAXT= 400000) NGRP= 973(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4515 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5163(MAXA= 200000) NBOND= 4121(MAXB= 200000) -> NTHETA= 4681(MAXT= 400000) NGRP= 1189(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5163 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5163 COOR: using atom subset. COOR: translation vector =( 28.957000 -47.028000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5163 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 5 atoms have been selected out of 5163 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5163 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 192 atoms have been selected out of 5163 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 591 atoms have been selected out of 5163 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4572(MAXA= 200000) NBOND= 3727(MAXB= 200000) -> NTHETA= 4484(MAXT= 400000) NGRP= 992(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 57 atoms have been selected out of 4572 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5220(MAXA= 200000) NBOND= 4159(MAXB= 200000) -> NTHETA= 4700(MAXT= 400000) NGRP= 1208(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5220 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5220 COOR: using atom subset. COOR: translation vector =( 28.957000 -47.028000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5220 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 22 atoms have been selected out of 5220 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5220 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 153 atoms have been selected out of 5220 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 5220 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4695(MAXA= 200000) NBOND= 3809(MAXB= 200000) -> NTHETA= 4525(MAXT= 400000) NGRP= 1033(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 4695 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5343(MAXA= 200000) NBOND= 4241(MAXB= 200000) -> NTHETA= 4741(MAXT= 400000) NGRP= 1249(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5343 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5343 COOR: using atom subset. COOR: translation vector =( 28.957000 -47.028000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5343 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 3 atoms have been selected out of 5343 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5343 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 199 atoms have been selected out of 5343 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 5343 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4737(MAXA= 200000) NBOND= 3837(MAXB= 200000) -> NTHETA= 4539(MAXT= 400000) NGRP= 1047(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 4737 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5385(MAXA= 200000) NBOND= 4269(MAXB= 200000) -> NTHETA= 4755(MAXT= 400000) NGRP= 1263(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5385 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5385 COOR: using atom subset. COOR: translation vector =( 28.957000 -47.028000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5385 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5385 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5385 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5385 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5385 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4737(MAXA= 200000) NBOND= 3837(MAXB= 200000) -> NTHETA= 4539(MAXT= 400000) NGRP= 1047(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W315" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4737 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -28.1720 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5385(MAXA= 200000) NBOND= 4269(MAXB= 200000) -> NTHETA= 4755(MAXT= 400000) NGRP= 1263(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5385 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5385 COOR: using atom subset. COOR: translation vector =( 28.957000 -28.172000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5385 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5385 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5385 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5385 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5385 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4737(MAXA= 200000) NBOND= 3837(MAXB= 200000) -> NTHETA= 4539(MAXT= 400000) NGRP= 1047(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4737 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5385(MAXA= 200000) NBOND= 4269(MAXB= 200000) -> NTHETA= 4755(MAXT= 400000) NGRP= 1263(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5385 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5385 COOR: using atom subset. COOR: translation vector =( 28.957000 -28.172000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5385 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 19 atoms have been selected out of 5385 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5385 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 149 atoms have been selected out of 5385 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 504 atoms have been selected out of 5385 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4881(MAXA= 200000) NBOND= 3933(MAXB= 200000) -> NTHETA= 4587(MAXT= 400000) NGRP= 1095(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 144 atoms have been selected out of 4881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5529 COOR: using atom subset. COOR: translation vector =( 28.957000 -28.172000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5529 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 60 atoms have been selected out of 5529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 90 atoms have been selected out of 5529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 450 atoms have been selected out of 5529 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5079(MAXA= 200000) NBOND= 4065(MAXB= 200000) -> NTHETA= 4653(MAXT= 400000) NGRP= 1161(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 198 atoms have been selected out of 5079 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5727(MAXA= 200000) NBOND= 4497(MAXB= 200000) -> NTHETA= 4869(MAXT= 400000) NGRP= 1377(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5727 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5727 COOR: using atom subset. COOR: translation vector =( 28.957000 -28.172000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5727 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5727 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5727 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 193 atoms have been selected out of 5727 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 579 atoms have been selected out of 5727 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5148(MAXA= 200000) NBOND= 4111(MAXB= 200000) -> NTHETA= 4676(MAXT= 400000) NGRP= 1184(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 69 atoms have been selected out of 5148 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5796(MAXA= 200000) NBOND= 4543(MAXB= 200000) -> NTHETA= 4892(MAXT= 400000) NGRP= 1400(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5796 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5796 COOR: using atom subset. COOR: translation vector =( 28.957000 -28.172000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5796 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5796 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5796 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5796 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5796 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5148(MAXA= 200000) NBOND= 4111(MAXB= 200000) -> NTHETA= 4676(MAXT= 400000) NGRP= 1184(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W325" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5148 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -9.31600 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5796(MAXA= 200000) NBOND= 4543(MAXB= 200000) -> NTHETA= 4892(MAXT= 400000) NGRP= 1400(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5796 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5796 COOR: using atom subset. COOR: translation vector =( 28.957000 -9.316000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5796 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5796 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5796 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5796 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5796 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5148(MAXA= 200000) NBOND= 4111(MAXB= 200000) -> NTHETA= 4676(MAXT= 400000) NGRP= 1184(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5148 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5796(MAXA= 200000) NBOND= 4543(MAXB= 200000) -> NTHETA= 4892(MAXT= 400000) NGRP= 1400(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5796 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5796 COOR: using atom subset. COOR: translation vector =( 28.957000 -9.316000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5796 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 8 atoms have been selected out of 5796 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5796 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 168 atoms have been selected out of 5796 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 528 atoms have been selected out of 5796 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5268(MAXA= 200000) NBOND= 4191(MAXB= 200000) -> NTHETA= 4716(MAXT= 400000) NGRP= 1224(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 120 atoms have been selected out of 5268 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5916(MAXA= 200000) NBOND= 4623(MAXB= 200000) -> NTHETA= 4932(MAXT= 400000) NGRP= 1440(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5916 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5916 COOR: using atom subset. COOR: translation vector =( 28.957000 -9.316000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5916 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 55 atoms have been selected out of 5916 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5916 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 100 atoms have been selected out of 5916 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 5916 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5451(MAXA= 200000) NBOND= 4313(MAXB= 200000) -> NTHETA= 4777(MAXT= 400000) NGRP= 1285(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 5451 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6099(MAXA= 200000) NBOND= 4745(MAXB= 200000) -> NTHETA= 4993(MAXT= 400000) NGRP= 1501(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6099 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6099 COOR: using atom subset. COOR: translation vector =( 28.957000 -9.316000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6099 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 6099 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6099 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 184 atoms have been selected out of 6099 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 6099 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 28.957000 -9.316000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W335" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 4.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to 47.8130 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -65.8840 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -47.0280 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -47.028000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -47.028000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -47.028000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -47.028000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -47.028000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W415" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -28.1720 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -28.172000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -28.172000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -28.172000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -28.172000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -28.172000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W425" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -9.31600 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.5200 (real) CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 1.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -9.66400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -9.316000 -9.664000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 9.19200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -9.316000 9.192000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 28.0480 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -9.316000 28.048000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.9040 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -9.316000 46.904000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.7600 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6177(MAXA= 200000) NBOND= 4797(MAXB= 200000) -> NTHETA= 5019(MAXT= 400000) NGRP= 1527(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6177 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6177 COOR: using atom subset. COOR: translation vector =( 47.813000 -9.316000 65.760000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6177 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6177 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6177 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W435" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as false CNSsolve> eval ($xcount=$xcount+1) CNSsolve> eval ($xtrans = $xtrans + $boxlength) CNSsolve> CNSsolve> eval ($ycount=0) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ytrans < $ymtran) loop wat2 CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve> CNSsolve>! now, give waters a unique resid so that we get the segid to play around with CNSsolve>ident (store1) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve>show min (store1) (segid w*) SELRPN: 3549 atoms have been selected out of 5529 SHOW: minimum of selected elements = 1981.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3549 atoms have been selected out of 5529 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3549 atoms have been selected out of 5529 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3549 atoms have been selected out of 5529 CNSsolve> CNSsolve>! shave off any waters that left CNSsolve>delete sele= (byres (name oh2 and not (not (resn tip3 or resn ani or hydro)) around $thickness)) end SELRPN: 0 atoms have been selected out of 5529 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4365(MAXB= 200000) -> NTHETA= 4803(MAXT= 400000) NGRP= 1311(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") CNSsolve>! write coordinates sele= (all) output =$filename end CNSsolve> CNSsolve>set echo on message on end CNSsolve> do (segid = " ") (segid "PROT") SELRPN: 1980 atoms have been selected out of 5529 CNSsolve> CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec end CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_2_waterIni.pdb" (string) CNSsolve> write coordinates output = $waternam0 end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB_w/resa_2_waterIni.pdb opened. CNSsolve> CNSsolve> noe {* -- NOE section -- *} NOE> reset NOE> ceiling 1000 NOE> nrestraints 10000 NOE: allocating space for 10000 restraints. NOE> end CNSsolve> CNSsolve> if ( $HaveNoe = "yes" ) then {* -- load only if present -- *} NEXTCD: condition evaluated as true CNSsolve> noe class dist @@$noe_rstrs end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/hr44_noe.tbl opened. NOE> assign ((resid 10 and name HB2 )) ((resid 11 and name HN )) 4.21 2.41 0.42 reading restraint 1 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 10 and name HB1 )) ((resid 11 and name HN )) 4.21 2.41 0.42 restraint successfully read: 1 reading restraint 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HA )) ((resid 12 and name HN )) 3.48 1.68 0.35 restraint successfully read: 2 reading restraint 3 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HB2 )) ((resid 12 and name HN )) 4.46 2.66 0.45 restraint successfully read: 3 reading restraint 4 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HB1 )) ((resid 12 and name HN )) 4.46 2.66 0.45 restraint successfully read: 4 reading restraint 5 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HG2 )) ((resid 12 and name HN )) 5.11 3.31 0.51 restraint successfully read: 5 reading restraint 6 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HG1 )) ((resid 12 and name HN )) 5.11 3.31 0.51 restraint successfully read: 6 reading restraint 7 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HN )) ((resid 13 and name HN )) 5.01 3.21 0.50 restraint successfully read: 7 reading restraint 8 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HA )) ((resid 13 and name HN )) 3.52 1.72 0.35 restraint successfully read: 8 reading restraint 9 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB2 )) ((resid 13 and name HN )) 4.45 2.65 0.44 restraint successfully read: 9 reading restraint 10 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB1 )) ((resid 13 and name HN )) 4.45 2.65 0.44 restraint successfully read: 10 reading restraint 11 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HN )) ((resid 14 and name HN )) 4.50 2.70 0.45 restraint successfully read: 11 reading restraint 12 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB2 )) ((resid 14 and name HN )) 4.19 2.39 0.42 restraint successfully read: 12 reading restraint 13 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB1 )) ((resid 14 and name HN )) 4.19 2.39 0.42 restraint successfully read: 13 reading restraint 14 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 15 and name HN )) 3.48 1.68 0.35 restraint successfully read: 14 reading restraint 15 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HB1 )) ((resid 16 and name HN )) 3.86 2.06 0.39 restraint successfully read: 15 reading restraint 16 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HN )) ((resid 17 and name HN )) 3.58 1.78 0.36 restraint successfully read: 16 reading restraint 17 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB2 )) ((resid 17 and name HN )) 4.33 2.53 0.43 restraint successfully read: 17 reading restraint 18 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB1 )) ((resid 17 and name HN )) 4.64 2.84 0.46 restraint successfully read: 18 reading restraint 19 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HG2 )) ((resid 17 and name HN )) 4.45 2.65 0.44 restraint successfully read: 19 reading restraint 20 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HG1 )) ((resid 17 and name HN )) 4.45 2.65 0.44 restraint successfully read: 20 reading restraint 21 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HB )) ((resid 18 and name HN )) 3.74 1.94 0.37 restraint successfully read: 21 reading restraint 22 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 18 and name HN )) 4.09 2.29 0.41 restraint successfully read: 22 reading restraint 23 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HN )) ((resid 19 and name HN )) 3.60 1.80 0.36 restraint successfully read: 23 reading restraint 24 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HB )) ((resid 19 and name HN )) 3.32 1.52 0.33 restraint successfully read: 24 reading restraint 25 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 19 and name HN )) 3.79 1.99 0.38 restraint successfully read: 25 reading restraint 26 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 19 and name HN )) 3.66 1.86 0.37 restraint successfully read: 26 reading restraint 27 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HN )) ((resid 20 and name HN )) 3.63 1.83 0.36 restraint successfully read: 27 reading restraint 28 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HB )) ((resid 20 and name HN )) 3.32 1.52 0.33 restraint successfully read: 28 reading restraint 29 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HB2 )) ((resid 21 and name HN )) 4.03 2.23 0.40 restraint successfully read: 29 reading restraint 30 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HB1 )) ((resid 21 and name HN )) 4.03 2.23 0.40 restraint successfully read: 30 reading restraint 31 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE3 )) ((resid 21 and name HN )) 4.43 2.63 0.44 restraint successfully read: 31 reading restraint 32 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HN )) ((resid 22 and name HN )) 3.63 1.83 0.36 restraint successfully read: 32 reading restraint 33 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB1 )) ((resid 22 and name HN )) 4.19 2.39 0.42 restraint successfully read: 33 reading restraint 34 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HG )) ((resid 22 and name HN )) 4.68 2.88 0.47 restraint successfully read: 34 reading restraint 35 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 26 and name HG2* )) 5.50 3.70 0.55 restraint successfully read: 35 reading restraint 36 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 23 and name HN )) 3.39 1.59 0.34 restraint successfully read: 36 reading restraint 37 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HB )) ((resid 23 and name HN )) 3.47 1.67 0.35 restraint successfully read: 37 reading restraint 38 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 23 and name HN )) 3.60 1.80 0.36 restraint successfully read: 38 reading restraint 39 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG11 )) ((resid 23 and name HN )) 4.16 2.36 0.42 restraint successfully read: 39 reading restraint 40 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG12 )) ((resid 23 and name HN )) 5.03 3.23 0.50 restraint successfully read: 40 reading restraint 41 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 23 and name HN )) 4.39 2.59 0.44 restraint successfully read: 41 reading restraint 42 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB2 )) ((resid 25 and name HN )) 4.46 2.66 0.45 restraint successfully read: 42 reading restraint 43 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB1 )) ((resid 25 and name HN )) 4.46 2.66 0.45 restraint successfully read: 43 reading restraint 44 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HG )) ((resid 25 and name HN )) 4.86 3.06 0.49 restraint successfully read: 44 reading restraint 45 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HN )) ((resid 27 and name HN )) 2.93 1.13 0.29 restraint successfully read: 45 reading restraint 46 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HA )) ((resid 27 and name HN )) 3.25 1.45 0.33 restraint successfully read: 46 reading restraint 47 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HB )) ((resid 27 and name HN )) 4.20 2.40 0.42 restraint successfully read: 47 reading restraint 48 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG2* )) ((resid 27 and name HN )) 3.19 1.39 0.32 restraint successfully read: 48 reading restraint 49 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HN )) ((resid 28 and name HN )) 4.53 2.73 0.45 restraint successfully read: 49 reading restraint 50 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HA )) ((resid 28 and name HN )) 2.81 1.01 0.28 restraint successfully read: 50 reading restraint 51 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HB1 )) ((resid 28 and name HN )) 4.52 2.72 0.45 restraint successfully read: 51 reading restraint 52 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HB2 )) ((resid 28 and name HN )) 4.38 2.58 0.44 restraint successfully read: 52 reading restraint 53 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HG )) ((resid 28 and name HN )) 3.73 1.93 0.37 restraint successfully read: 53 reading restraint 54 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD1* )) ((resid 28 and name HN )) 3.10 1.30 0.31 restraint successfully read: 54 reading restraint 55 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HA )) ((resid 29 and name HN )) 2.59 0.79 0.26 restraint successfully read: 55 reading restraint 56 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HB2 )) ((resid 29 and name HN )) 3.20 1.40 0.32 restraint successfully read: 56 reading restraint 57 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HA )) ((resid 31 and name HN )) 3.46 1.66 0.35 restraint successfully read: 57 reading restraint 58 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB1 )) ((resid 31 and name HN )) 4.42 2.62 0.44 restraint successfully read: 58 reading restraint 59 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 32 and name HN )) 3.77 1.97 0.38 restraint successfully read: 59 reading restraint 60 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HA )) ((resid 32 and name HN )) 3.51 1.71 0.35 restraint successfully read: 60 reading restraint 61 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HB2 )) ((resid 32 and name HN )) 3.97 2.17 0.40 restraint successfully read: 61 reading restraint 62 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HB1 )) ((resid 32 and name HN )) 3.97 2.17 0.40 restraint successfully read: 62 reading restraint 63 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HG2 )) ((resid 32 and name HN )) 5.46 3.66 0.55 restraint successfully read: 63 reading restraint 64 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HG1 )) ((resid 32 and name HN )) 5.46 3.66 0.55 restraint successfully read: 64 reading restraint 65 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG2 )) ((resid 32 and name HN )) 4.64 2.84 0.46 restraint successfully read: 65 reading restraint 66 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HN )) ((resid 33 and name HN )) 4.58 2.78 0.46 restraint successfully read: 66 reading restraint 67 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HA )) ((resid 33 and name HN )) 2.88 1.08 0.29 restraint successfully read: 67 reading restraint 68 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB2 )) ((resid 33 and name HN )) 3.54 1.74 0.35 restraint successfully read: 68 reading restraint 69 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB1 )) ((resid 33 and name HN )) 3.54 1.74 0.35 restraint successfully read: 69 reading restraint 70 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HG2 )) ((resid 33 and name HN )) 4.82 3.02 0.48 restraint successfully read: 70 reading restraint 71 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HG1 )) ((resid 33 and name HN )) 4.82 3.02 0.48 restraint successfully read: 71 reading restraint 72 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HA )) ((resid 34 and name HN )) 2.75 0.95 0.28 restraint successfully read: 72 reading restraint 73 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 35 and name HB2 )) ((resid 36 and name HN )) 5.16 3.36 0.52 restraint successfully read: 73 reading restraint 74 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HB2 )) ((resid 38 and name HN )) 3.93 2.13 0.39 restraint successfully read: 74 reading restraint 75 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HG2 )) ((resid 38 and name HN )) 3.37 1.57 0.34 restraint successfully read: 75 reading restraint 76 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HD1 )) ((resid 38 and name HN )) 4.36 2.56 0.44 restraint successfully read: 76 reading restraint 77 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HN )) ((resid 39 and name HN )) 3.09 1.29 0.31 restraint successfully read: 77 reading restraint 78 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HB1 )) ((resid 39 and name HN )) 3.74 1.94 0.37 restraint successfully read: 78 reading restraint 79 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HB2 )) ((resid 39 and name HN )) 3.52 1.72 0.35 restraint successfully read: 79 reading restraint 80 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB2 )) ((resid 79 and name HD22 )) 5.38 3.58 0.54 restraint successfully read: 80 reading restraint 81 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HB2 )) ((resid 41 and name HN )) 4.27 2.47 0.43 restraint successfully read: 81 reading restraint 82 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HB1 )) ((resid 41 and name HN )) 4.27 2.47 0.43 restraint successfully read: 82 reading restraint 83 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HD* )) ((resid 41 and name HN )) 4.08 2.28 0.41 restraint successfully read: 83 reading restraint 84 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB2 )) ((resid 42 and name HN )) 3.89 2.09 0.39 restraint successfully read: 84 reading restraint 85 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HN )) ((resid 42 and name HB1 )) 3.24 1.44 0.32 restraint successfully read: 85 reading restraint 86 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HG )) ((resid 42 and name HN )) 4.80 3.00 0.48 restraint successfully read: 86 reading restraint 87 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HN )) ((resid 43 and name HN )) 3.36 1.56 0.34 restraint successfully read: 87 reading restraint 88 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB2 )) ((resid 43 and name HN )) 3.89 2.09 0.39 restraint successfully read: 88 reading restraint 89 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB1 )) ((resid 43 and name HN )) 3.50 1.70 0.35 restraint successfully read: 89 reading restraint 90 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 43 and name HN )) 4.51 2.71 0.45 restraint successfully read: 90 reading restraint 91 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HN )) ((resid 44 and name HN )) 3.27 1.47 0.33 restraint successfully read: 91 reading restraint 92 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HB* )) ((resid 44 and name HN )) 3.13 1.33 0.31 restraint successfully read: 92 reading restraint 93 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HN )) ((resid 45 and name HN )) 3.44 1.64 0.34 restraint successfully read: 93 reading restraint 94 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HB2 )) ((resid 45 and name HN )) 4.26 2.46 0.43 restraint successfully read: 94 reading restraint 95 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HB1 )) ((resid 45 and name HN )) 4.26 2.46 0.43 restraint successfully read: 95 reading restraint 96 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 46 and name HN )) 3.12 1.32 0.31 restraint successfully read: 96 reading restraint 97 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HN )) ((resid 46 and name HB2 )) 3.08 1.28 0.31 restraint successfully read: 97 reading restraint 98 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD2* )) ((resid 46 and name HN )) 5.10 3.30 0.51 restraint successfully read: 98 reading restraint 99 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HN )) ((resid 47 and name HN )) 3.51 1.71 0.35 restraint successfully read: 99 reading restraint 100 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB2 )) ((resid 47 and name HN )) 3.95 2.15 0.40 restraint successfully read: 100 reading restraint 101 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB1 )) ((resid 47 and name HN )) 3.55 1.75 0.35 restraint successfully read: 101 reading restraint 102 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HG2 )) ((resid 47 and name HN )) 4.06 2.26 0.41 restraint successfully read: 102 reading restraint 103 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HD2 )) ((resid 47 and name HN )) 5.77 3.97 0.58 restraint successfully read: 103 reading restraint 104 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HD1 )) ((resid 47 and name HN )) 5.25 3.45 0.53 restraint successfully read: 104 reading restraint 105 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HB )) ((resid 50 and name HN )) 3.86 2.06 0.39 restraint successfully read: 105 reading restraint 106 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 50 and name HN )) 3.86 2.06 0.39 restraint successfully read: 106 reading restraint 107 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 50 and name HN )) 4.05 2.25 0.41 restraint successfully read: 107 reading restraint 108 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HN )) ((resid 51 and name HN )) 4.19 2.39 0.42 restraint successfully read: 108 reading restraint 109 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HB )) ((resid 51 and name HN )) 4.16 2.36 0.42 restraint successfully read: 109 reading restraint 110 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD2* )) ((resid 51 and name HN )) 4.15 2.35 0.42 restraint successfully read: 110 reading restraint 111 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HG1* )) ((resid 51 and name HN )) 4.42 2.62 0.44 restraint successfully read: 111 reading restraint 112 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HG2* )) ((resid 51 and name HN )) 4.35 2.55 0.44 restraint successfully read: 112 reading restraint 113 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HN )) ((resid 52 and name HN )) 3.87 2.07 0.39 restraint successfully read: 113 reading restraint 114 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB2 )) ((resid 52 and name HN )) 4.59 2.79 0.46 restraint successfully read: 114 reading restraint 115 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB1 )) ((resid 52 and name HN )) 4.59 2.79 0.46 restraint successfully read: 115 reading restraint 116 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HG )) ((resid 52 and name HN )) 5.17 3.37 0.52 restraint successfully read: 116 reading restraint 117 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD1* )) ((resid 52 and name HN )) 4.79 2.99 0.48 restraint successfully read: 117 reading restraint 118 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB1 )) ((resid 53 and name HN )) 4.26 2.46 0.43 restraint successfully read: 118 reading restraint 119 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HB2 )) ((resid 54 and name HN )) 4.17 2.37 0.42 restraint successfully read: 119 reading restraint 120 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HB1 )) ((resid 54 and name HN )) 4.17 2.37 0.42 restraint successfully read: 120 reading restraint 121 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HG1 )) ((resid 54 and name HN )) 5.17 3.37 0.52 restraint successfully read: 121 reading restraint 122 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HN )) ((resid 55 and name HN )) 3.53 1.73 0.35 restraint successfully read: 122 reading restraint 123 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HB2 )) ((resid 55 and name HN )) 4.25 2.45 0.43 restraint successfully read: 123 reading restraint 124 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HB1 )) ((resid 55 and name HN )) 4.25 2.45 0.43 restraint successfully read: 124 reading restraint 125 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HN )) ((resid 117 and name HD2* )) 4.67 2.87 0.47 restraint successfully read: 125 reading restraint 126 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HG )) ((resid 55 and name HN )) 4.04 2.24 0.40 restraint successfully read: 126 reading restraint 127 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD2* )) ((resid 55 and name HN )) 4.33 2.53 0.43 restraint successfully read: 127 reading restraint 128 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB1 )) ((resid 56 and name HN )) 3.46 1.66 0.35 restraint successfully read: 128 reading restraint 129 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB2 )) ((resid 56 and name HN )) 4.25 2.45 0.43 restraint successfully read: 129 reading restraint 130 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HG )) ((resid 56 and name HN )) 4.19 2.39 0.42 restraint successfully read: 130 reading restraint 131 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HN )) ((resid 63 and name HD1* )) 5.44 3.64 0.54 restraint successfully read: 131 reading restraint 132 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 56 and name HN )) 4.83 3.03 0.48 restraint successfully read: 132 reading restraint 133 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HB2 )) ((resid 57 and name HN )) 3.44 1.64 0.34 restraint successfully read: 133 reading restraint 134 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HB1 )) ((resid 57 and name HN )) 3.96 2.16 0.40 restraint successfully read: 134 reading restraint 135 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HB2 )) ((resid 58 and name HN )) 3.71 1.91 0.37 restraint successfully read: 135 reading restraint 136 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HB1 )) ((resid 58 and name HN )) 3.71 1.91 0.37 restraint successfully read: 136 reading restraint 137 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HB1 )) 3.73 1.93 0.37 restraint successfully read: 137 reading restraint 138 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HN )) ((resid 59 and name HN )) 3.14 1.34 0.31 restraint successfully read: 138 reading restraint 139 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HB2 )) ((resid 59 and name HN )) 3.45 1.65 0.34 restraint successfully read: 139 reading restraint 140 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HB1 )) ((resid 59 and name HN )) 3.89 2.09 0.39 restraint successfully read: 140 reading restraint 141 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HG )) ((resid 59 and name HN )) 3.99 2.19 0.40 restraint successfully read: 141 reading restraint 142 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD1* )) ((resid 59 and name HN )) 4.64 2.84 0.46 restraint successfully read: 142 reading restraint 143 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 60 and name HA )) ((resid 61 and name HN )) 3.11 1.31 0.31 restraint successfully read: 143 reading restraint 144 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 60 and name HB2 )) ((resid 61 and name HN )) 4.41 2.61 0.44 restraint successfully read: 144 reading restraint 145 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 61 and name HN )) ((resid 63 and name HB )) 4.90 3.10 0.49 restraint successfully read: 145 reading restraint 146 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 61 and name HN )) ((resid 62 and name HN )) 3.56 1.76 0.36 restraint successfully read: 146 reading restraint 147 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 62 and name HN )) 4.41 2.61 0.44 restraint successfully read: 147 reading restraint 148 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HB )) ((resid 63 and name HN )) 3.78 1.98 0.38 restraint successfully read: 148 reading restraint 149 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 63 and name HN )) 4.08 2.28 0.41 restraint successfully read: 149 reading restraint 150 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HA )) ((resid 64 and name HN )) 3.17 1.37 0.32 restraint successfully read: 150 reading restraint 151 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 64 and name HN )) 3.64 1.84 0.36 restraint successfully read: 151 reading restraint 152 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 64 and name HN )) 3.96 2.16 0.40 restraint successfully read: 152 reading restraint 153 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HN )) ((resid 65 and name HN )) 3.07 1.27 0.31 restraint successfully read: 153 reading restraint 154 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HB1 )) ((resid 65 and name HN )) 3.11 1.31 0.31 restraint successfully read: 154 reading restraint 155 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HG1 )) ((resid 65 and name HN )) 4.62 2.82 0.46 restraint successfully read: 155 reading restraint 156 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HG2 )) ((resid 65 and name HN )) 4.30 2.50 0.43 restraint successfully read: 156 reading restraint 157 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HN )) ((resid 67 and name HD* )) 5.32 3.52 0.53 restraint successfully read: 157 reading restraint 158 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HA )) ((resid 66 and name HN )) 2.65 0.85 0.27 restraint successfully read: 158 reading restraint 159 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HB2 )) ((resid 66 and name HN )) 4.88 3.08 0.49 restraint successfully read: 159 reading restraint 160 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HB1 )) ((resid 66 and name HN )) 4.88 3.08 0.49 restraint successfully read: 160 reading restraint 161 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HA )) ((resid 67 and name HN )) 3.13 1.33 0.31 restraint successfully read: 161 reading restraint 162 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HB )) ((resid 67 and name HN )) 4.29 2.49 0.43 restraint successfully read: 162 reading restraint 163 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 68 and name HA )) ((resid 69 and name HN )) 3.54 1.74 0.35 restraint successfully read: 163 reading restraint 164 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 68 and name HB1 )) ((resid 69 and name HN )) 4.30 2.50 0.43 restraint successfully read: 164 reading restraint 165 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 68 and name HG2 )) ((resid 69 and name HN )) 3.12 1.32 0.31 restraint successfully read: 165 reading restraint 166 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 68 and name HG1 )) ((resid 69 and name HN )) 4.11 2.31 0.41 restraint successfully read: 166 reading restraint 167 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 68 and name HD2 )) ((resid 69 and name HN )) 3.31 1.51 0.33 restraint successfully read: 167 reading restraint 168 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB2 )) ((resid 71 and name HN )) 4.17 2.37 0.42 restraint successfully read: 168 reading restraint 169 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB1 )) ((resid 71 and name HN )) 4.43 2.63 0.44 restraint successfully read: 169 reading restraint 170 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HA )) ((resid 72 and name HN )) 3.84 2.04 0.38 restraint successfully read: 170 reading restraint 171 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HB2 )) ((resid 72 and name HN )) 4.18 2.38 0.42 restraint successfully read: 171 reading restraint 172 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HB1 )) ((resid 72 and name HN )) 4.18 2.38 0.42 restraint successfully read: 172 reading restraint 173 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 72 and name HN )) ((resid 75 and name HB2 )) 4.08 2.28 0.41 restraint successfully read: 173 reading restraint 174 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 72 and name HB2 )) ((resid 73 and name HN )) 4.77 2.97 0.48 restraint successfully read: 174 reading restraint 175 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HN )) ((resid 74 and name HN )) 4.55 2.75 0.46 restraint successfully read: 175 reading restraint 176 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HB2 )) ((resid 74 and name HN )) 4.04 2.24 0.40 restraint successfully read: 176 reading restraint 177 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HB1 )) ((resid 74 and name HN )) 4.04 2.24 0.40 restraint successfully read: 177 reading restraint 178 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB1 )) ((resid 75 and name HN )) 4.44 2.64 0.44 restraint successfully read: 178 reading restraint 179 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HN )) ((resid 76 and name HN )) 3.40 1.60 0.34 restraint successfully read: 179 reading restraint 180 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HB2 )) ((resid 76 and name HN )) 4.03 2.23 0.40 restraint successfully read: 180 reading restraint 181 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HB1 )) ((resid 76 and name HN )) 4.51 2.71 0.45 restraint successfully read: 181 reading restraint 182 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HB2 )) ((resid 77 and name HN )) 4.02 2.22 0.40 restraint successfully read: 182 reading restraint 183 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HB1 )) ((resid 77 and name HN )) 4.02 2.22 0.40 restraint successfully read: 183 reading restraint 184 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HN )) ((resid 78 and name HN )) 3.56 1.76 0.36 restraint successfully read: 184 reading restraint 185 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HB1 )) ((resid 78 and name HN )) 3.95 2.15 0.40 restraint successfully read: 185 reading restraint 186 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HB2 )) ((resid 78 and name HN )) 3.90 2.10 0.39 restraint successfully read: 186 reading restraint 187 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HG )) ((resid 78 and name HN )) 4.56 2.76 0.46 restraint successfully read: 187 reading restraint 188 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD1* )) ((resid 78 and name HN )) 4.82 3.02 0.48 restraint successfully read: 188 reading restraint 189 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HN )) ((resid 79 and name HN )) 3.43 1.63 0.34 restraint successfully read: 189 reading restraint 190 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HB2 )) ((resid 79 and name HN )) 3.83 2.03 0.38 restraint successfully read: 190 reading restraint 191 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HB1 )) ((resid 79 and name HN )) 3.83 2.03 0.38 restraint successfully read: 191 reading restraint 192 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HB2 )) ((resid 80 and name HN )) 4.08 2.28 0.41 restraint successfully read: 192 reading restraint 193 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HB1 )) ((resid 80 and name HN )) 4.08 2.28 0.41 restraint successfully read: 193 reading restraint 194 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HD21 )) ((resid 80 and name HN )) 5.39 3.59 0.54 restraint successfully read: 194 reading restraint 195 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HB )) ((resid 81 and name HN )) 3.68 1.88 0.37 restraint successfully read: 195 reading restraint 196 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG11 )) ((resid 81 and name HN )) 5.12 3.32 0.51 restraint successfully read: 196 reading restraint 197 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 81 and name HN )) 3.95 2.15 0.40 restraint successfully read: 197 reading restraint 198 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 82 and name HN )) 3.63 1.83 0.36 restraint successfully read: 198 reading restraint 199 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB2 )) ((resid 82 and name HN )) 4.20 2.40 0.42 restraint successfully read: 199 reading restraint 200 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB1 )) ((resid 82 and name HN )) 4.20 2.40 0.42 restraint successfully read: 200 reading restraint 201 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HN )) ((resid 83 and name HB2 )) 6.20 4.40 0.62 restraint successfully read: 201 reading restraint 202 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HN )) ((resid 83 and name HN )) 3.54 1.74 0.35 restraint successfully read: 202 reading restraint 203 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HB2 )) ((resid 83 and name HN )) 4.24 2.44 0.42 restraint successfully read: 203 reading restraint 204 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HB1 )) ((resid 83 and name HN )) 4.24 2.44 0.42 restraint successfully read: 204 reading restraint 205 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HB2 )) ((resid 84 and name HN )) 4.25 2.45 0.43 restraint successfully read: 205 reading restraint 206 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HD* )) ((resid 84 and name HN )) 4.21 2.41 0.42 restraint successfully read: 206 reading restraint 207 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HN )) ((resid 85 and name HN )) 3.68 1.88 0.37 restraint successfully read: 207 reading restraint 208 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HB1 )) ((resid 85 and name HN )) 4.03 2.23 0.40 restraint successfully read: 208 reading restraint 209 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HB2 )) ((resid 85 and name HN )) 3.31 1.51 0.33 restraint successfully read: 209 reading restraint 210 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 85 and name HN )) 4.92 3.12 0.49 restraint successfully read: 210 reading restraint 211 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 85 and name HN )) 4.65 2.85 0.47 restraint successfully read: 211 reading restraint 212 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HN )) ((resid 86 and name HN )) 3.63 1.83 0.36 restraint successfully read: 212 reading restraint 213 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HB2 )) ((resid 86 and name HN )) 4.23 2.43 0.42 restraint successfully read: 213 reading restraint 214 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HB1 )) ((resid 86 and name HN )) 4.23 2.43 0.42 restraint successfully read: 214 reading restraint 215 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HN )) ((resid 88 and name HN )) 3.44 1.64 0.34 restraint successfully read: 215 reading restraint 216 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 88 and name HN )) 3.80 2.00 0.38 restraint successfully read: 216 reading restraint 217 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB2 )) ((resid 88 and name HN )) 3.57 1.77 0.36 restraint successfully read: 217 reading restraint 218 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 89 and name HN )) ((resid 90 and name HN )) 3.12 1.32 0.31 restraint successfully read: 218 reading restraint 219 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 89 and name HB* )) ((resid 90 and name HN )) 3.06 1.26 0.31 restraint successfully read: 219 reading restraint 220 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 90 and name HB1 )) ((resid 91 and name HN )) 3.79 1.99 0.38 restraint successfully read: 220 reading restraint 221 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 91 and name HN )) 3.89 2.09 0.39 restraint successfully read: 221 reading restraint 222 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 90 and name HB2 )) ((resid 91 and name HN )) 4.32 2.52 0.43 restraint successfully read: 222 reading restraint 223 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB2 )) ((resid 92 and name HN )) 4.38 2.58 0.44 restraint successfully read: 223 reading restraint 224 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB1 )) ((resid 92 and name HN )) 3.97 2.17 0.40 restraint successfully read: 224 reading restraint 225 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 92 and name HN )) 5.63 3.83 0.56 restraint successfully read: 225 reading restraint 226 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD1* )) ((resid 92 and name HN )) 5.34 3.54 0.53 restraint successfully read: 226 reading restraint 227 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HN )) ((resid 93 and name HN )) 3.39 1.59 0.34 restraint successfully read: 227 reading restraint 228 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HA )) ((resid 93 and name HN )) 3.10 1.30 0.31 restraint successfully read: 228 reading restraint 229 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HB2 )) ((resid 93 and name HN )) 4.54 2.74 0.45 restraint successfully read: 229 reading restraint 230 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HB1 )) ((resid 93 and name HN )) 4.54 2.74 0.45 restraint successfully read: 230 reading restraint 231 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HA )) ((resid 94 and name HN )) 2.74 0.94 0.27 restraint successfully read: 231 reading restraint 232 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB2 )) ((resid 94 and name HN )) 3.67 1.87 0.37 restraint successfully read: 232 reading restraint 233 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB1 )) ((resid 94 and name HN )) 3.67 1.87 0.37 restraint successfully read: 233 reading restraint 234 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 94 and name HN )) 4.33 2.53 0.43 restraint successfully read: 234 reading restraint 235 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 94 and name HN )) 3.90 2.10 0.39 restraint successfully read: 235 reading restraint 236 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HA )) ((resid 95 and name HN )) 2.65 0.85 0.27 restraint successfully read: 236 reading restraint 237 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HB2 )) ((resid 95 and name HN )) 4.16 2.36 0.42 restraint successfully read: 237 reading restraint 238 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HB1 )) ((resid 95 and name HN )) 4.16 2.36 0.42 restraint successfully read: 238 reading restraint 239 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 95 and name HA )) ((resid 96 and name HN )) 3.46 1.66 0.35 restraint successfully read: 239 reading restraint 240 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 95 and name HB )) ((resid 96 and name HN )) 2.98 1.18 0.30 restraint successfully read: 240 reading restraint 241 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HA )) ((resid 97 and name HN )) 3.20 1.40 0.32 restraint successfully read: 241 reading restraint 242 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB2 )) ((resid 97 and name HN )) 3.44 1.64 0.34 restraint successfully read: 242 reading restraint 243 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB1 )) ((resid 97 and name HN )) 3.81 2.01 0.38 restraint successfully read: 243 reading restraint 244 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 97 and name HN )) 3.83 2.03 0.38 restraint successfully read: 244 reading restraint 245 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HA )) ((resid 98 and name HN )) 3.09 1.29 0.31 restraint successfully read: 245 reading restraint 246 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HB1 )) ((resid 98 and name HN )) 4.47 2.67 0.45 restraint successfully read: 246 reading restraint 247 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HN )) ((resid 99 and name HN )) 3.69 1.89 0.37 restraint successfully read: 247 reading restraint 248 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HB* )) ((resid 99 and name HN )) 3.35 1.55 0.34 restraint successfully read: 248 reading restraint 249 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HB2 )) ((resid 100 and name HN )) 3.84 2.04 0.38 restraint successfully read: 249 reading restraint 250 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HB1 )) ((resid 100 and name HN )) 4.37 2.57 0.44 restraint successfully read: 250 reading restraint 251 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HN )) ((resid 101 and name HN )) 3.43 1.63 0.34 restraint successfully read: 251 reading restraint 252 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB2 )) ((resid 101 and name HN )) 4.23 2.43 0.42 restraint successfully read: 252 reading restraint 253 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB1 )) ((resid 101 and name HN )) 4.23 2.43 0.42 restraint successfully read: 253 reading restraint 254 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HG )) ((resid 102 and name HN )) 4.68 2.88 0.47 restraint successfully read: 254 reading restraint 255 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD1* )) ((resid 102 and name HN )) 4.46 2.66 0.45 restraint successfully read: 255 reading restraint 256 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD2* )) ((resid 102 and name HN )) 4.40 2.60 0.44 restraint successfully read: 256 reading restraint 257 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HN )) ((resid 103 and name HN )) 3.73 1.93 0.37 restraint successfully read: 257 reading restraint 258 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HB2 )) ((resid 103 and name HN )) 4.06 2.26 0.41 restraint successfully read: 258 reading restraint 259 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HB1 )) ((resid 103 and name HN )) 3.91 2.11 0.39 restraint successfully read: 259 reading restraint 260 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HB1 )) ((resid 104 and name HN )) 5.07 3.27 0.51 restraint successfully read: 260 reading restraint 261 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HB2 )) ((resid 104 and name HN )) 4.54 2.74 0.45 restraint successfully read: 261 reading restraint 262 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HG2 )) ((resid 104 and name HN )) 5.10 3.30 0.51 restraint successfully read: 262 reading restraint 263 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 104 and name HN )) ((resid 105 and name HN )) 3.48 1.68 0.35 restraint successfully read: 263 reading restraint 264 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HN )) ((resid 106 and name HN )) 3.78 1.98 0.38 restraint successfully read: 264 reading restraint 265 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HA )) ((resid 106 and name HN )) 3.13 1.33 0.31 restraint successfully read: 265 reading restraint 266 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HB2 )) ((resid 106 and name HN )) 4.00 2.20 0.40 restraint successfully read: 266 reading restraint 267 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HB1 )) ((resid 106 and name HN )) 4.00 2.20 0.40 restraint successfully read: 267 reading restraint 268 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB1 )) ((resid 107 and name HN )) 4.48 2.68 0.45 restraint successfully read: 268 reading restraint 269 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB2 )) ((resid 107 and name HN )) 4.76 2.96 0.48 restraint successfully read: 269 reading restraint 270 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HN )) ((resid 108 and name HN )) 3.73 1.93 0.37 restraint successfully read: 270 reading restraint 271 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HB2 )) ((resid 108 and name HN )) 4.42 2.62 0.44 restraint successfully read: 271 reading restraint 272 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HB1 )) ((resid 108 and name HN )) 4.16 2.36 0.42 restraint successfully read: 272 reading restraint 273 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HB1 )) ((resid 109 and name HN )) 4.03 2.23 0.40 restraint successfully read: 273 reading restraint 274 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HD22 )) ((resid 109 and name HN )) 4.99 3.19 0.50 restraint successfully read: 274 reading restraint 275 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB1 )) ((resid 110 and name HN )) 4.01 2.21 0.40 restraint successfully read: 275 reading restraint 276 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB2 )) ((resid 110 and name HN )) 3.93 2.13 0.39 restraint successfully read: 276 reading restraint 277 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HG2 )) ((resid 110 and name HN )) 5.32 3.52 0.53 restraint successfully read: 277 reading restraint 278 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HG1 )) ((resid 110 and name HN )) 5.32 3.52 0.53 restraint successfully read: 278 reading restraint 279 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HD2 )) ((resid 110 and name HN )) 6.20 4.40 0.62 restraint successfully read: 279 reading restraint 280 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HD1 )) ((resid 110 and name HN )) 6.20 4.40 0.62 restraint successfully read: 280 reading restraint 281 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG2* )) ((resid 111 and name HN )) 4.14 2.34 0.41 restraint successfully read: 281 reading restraint 282 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HN )) ((resid 112 and name HN )) 3.42 1.62 0.34 restraint successfully read: 282 reading restraint 283 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HB1 )) ((resid 112 and name HN )) 3.44 1.64 0.34 restraint successfully read: 283 reading restraint 284 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HB2 )) ((resid 112 and name HN )) 3.58 1.78 0.36 restraint successfully read: 284 reading restraint 285 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HG )) ((resid 112 and name HN )) 4.82 3.02 0.48 restraint successfully read: 285 reading restraint 286 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HD2* )) ((resid 112 and name HN )) 5.15 3.35 0.52 restraint successfully read: 286 reading restraint 287 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HN )) ((resid 113 and name HN )) 3.16 1.36 0.32 restraint successfully read: 287 reading restraint 288 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HB1 )) ((resid 114 and name HN )) 3.96 2.16 0.40 restraint successfully read: 288 reading restraint 289 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HB2 )) ((resid 115 and name HN )) 3.53 1.73 0.35 restraint successfully read: 289 reading restraint 290 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HB1 )) ((resid 115 and name HN )) 4.32 2.52 0.43 restraint successfully read: 290 reading restraint 291 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HG )) ((resid 115 and name HN )) 4.41 2.61 0.44 restraint successfully read: 291 reading restraint 292 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HG )) ((resid 115 and name HN )) 5.04 3.24 0.50 restraint successfully read: 292 reading restraint 293 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HB )) ((resid 116 and name HN )) 3.57 1.77 0.36 restraint successfully read: 293 reading restraint 294 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 116 and name HN )) 3.79 1.99 0.38 restraint successfully read: 294 reading restraint 295 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HN )) ((resid 117 and name HN )) 3.67 1.87 0.37 restraint successfully read: 295 reading restraint 296 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HB )) ((resid 117 and name HN )) 3.75 1.95 0.38 restraint successfully read: 296 reading restraint 297 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HB1 )) ((resid 118 and name HN )) 3.80 2.00 0.38 restraint successfully read: 297 reading restraint 298 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HB2 )) ((resid 118 and name HN )) 4.44 2.64 0.44 restraint successfully read: 298 reading restraint 299 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HG )) ((resid 118 and name HN )) 4.68 2.88 0.47 restraint successfully read: 299 reading restraint 300 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HN )) ((resid 120 and name HG2* )) 4.29 2.49 0.43 restraint successfully read: 300 reading restraint 301 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HN )) ((resid 119 and name HN )) 3.41 1.61 0.34 restraint successfully read: 301 reading restraint 302 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 119 and name HN )) 4.65 2.85 0.47 restraint successfully read: 302 reading restraint 303 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HB1 )) ((resid 119 and name HN )) 3.54 1.74 0.35 restraint successfully read: 303 reading restraint 304 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HB2 )) ((resid 120 and name HN )) 3.68 1.88 0.37 restraint successfully read: 304 reading restraint 305 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HB1 )) ((resid 120 and name HN )) 3.62 1.82 0.36 restraint successfully read: 305 reading restraint 306 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HG2 )) ((resid 120 and name HN )) 5.06 3.26 0.51 restraint successfully read: 306 reading restraint 307 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HN )) ((resid 121 and name HN )) 3.46 1.66 0.35 restraint successfully read: 307 reading restraint 308 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HB )) ((resid 121 and name HN )) 4.01 2.21 0.40 restraint successfully read: 308 reading restraint 309 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HG1* )) ((resid 121 and name HN )) 4.19 2.39 0.42 restraint successfully read: 309 reading restraint 310 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HN )) ((resid 122 and name HN )) 2.59 0.79 0.26 restraint successfully read: 310 reading restraint 311 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HB )) ((resid 122 and name HN )) 3.96 2.16 0.40 restraint successfully read: 311 reading restraint 312 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HB* )) ((resid 123 and name HN )) 3.15 1.35 0.32 restraint successfully read: 312 reading restraint 313 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HN )) ((resid 124 and name HN )) 3.14 1.34 0.31 restraint successfully read: 313 reading restraint 314 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HA )) ((resid 124 and name HN )) 3.52 1.72 0.35 restraint successfully read: 314 reading restraint 315 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HB2 )) ((resid 124 and name HN )) 3.99 2.19 0.40 restraint successfully read: 315 reading restraint 316 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HB1 )) ((resid 124 and name HN )) 3.99 2.19 0.40 restraint successfully read: 316 reading restraint 317 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HB )) ((resid 125 and name HN )) 3.79 1.99 0.38 restraint successfully read: 317 reading restraint 318 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HG2* )) ((resid 125 and name HN )) 3.74 1.94 0.37 restraint successfully read: 318 reading restraint 319 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HG11 )) ((resid 125 and name HN )) 4.50 2.70 0.45 restraint successfully read: 319 reading restraint 320 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HG12 )) ((resid 125 and name HN )) 5.14 3.34 0.51 restraint successfully read: 320 reading restraint 321 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 125 and name HN )) ((resid 126 and name HD1* )) 6.20 4.40 0.62 restraint successfully read: 321 reading restraint 322 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 125 and name HN )) ((resid 126 and name HD2* )) 5.96 4.16 0.60 restraint successfully read: 322 reading restraint 323 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 125 and name HN )) ((resid 126 and name HN )) 3.12 1.32 0.31 restraint successfully read: 323 reading restraint 324 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HA )) ((resid 12 and name HD21 )) 4.64 2.84 0.46 restraint successfully read: 324 reading restraint 325 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB2 )) ((resid 12 and name HD21 )) 4.06 2.26 0.41 restraint successfully read: 325 reading restraint 326 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB1 )) ((resid 12 and name HD21 )) 4.06 2.26 0.41 restraint successfully read: 326 reading restraint 327 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HA )) ((resid 12 and name HD22 )) 4.64 2.84 0.46 restraint successfully read: 327 reading restraint 328 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB2 )) ((resid 12 and name HD22 )) 4.06 2.26 0.41 restraint successfully read: 328 reading restraint 329 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB1 )) ((resid 12 and name HD22 )) 4.06 2.26 0.41 restraint successfully read: 329 reading restraint 330 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HA )) ((resid 79 and name HD22 )) 4.72 2.92 0.47 restraint successfully read: 330 reading restraint 331 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB2 )) ((resid 79 and name HD22 )) 4.11 2.31 0.41 restraint successfully read: 331 reading restraint 332 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HA )) ((resid 99 and name HD21 )) 4.78 2.98 0.48 restraint successfully read: 332 reading restraint 333 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HB1 )) ((resid 99 and name HD22 )) 4.09 2.29 0.41 restraint successfully read: 333 reading restraint 334 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB1 )) ((resid 106 and name HD22 )) 3.89 2.09 0.39 restraint successfully read: 334 reading restraint 335 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB2 )) ((resid 106 and name HD22 )) 3.65 1.85 0.37 restraint successfully read: 335 reading restraint 336 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HA )) ((resid 118 and name HD22 )) 4.88 3.08 0.49 restraint successfully read: 336 reading restraint 337 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB2 )) ((resid 16 and name HE21 )) 4.86 3.06 0.49 restraint successfully read: 337 reading restraint 338 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB1 )) ((resid 16 and name HE21 )) 5.35 3.55 0.54 restraint successfully read: 338 reading restraint 339 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HG2 )) ((resid 16 and name HE21 )) 3.97 2.17 0.40 restraint successfully read: 339 reading restraint 340 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HG1 )) ((resid 16 and name HE21 )) 3.97 2.17 0.40 restraint successfully read: 340 reading restraint 341 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB2 )) ((resid 16 and name HE22 )) 4.86 3.06 0.49 restraint successfully read: 341 reading restraint 342 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB1 )) ((resid 16 and name HE22 )) 5.35 3.55 0.54 restraint successfully read: 342 reading restraint 343 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HG2 )) ((resid 16 and name HE22 )) 3.97 2.17 0.40 restraint successfully read: 343 reading restraint 344 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HG1 )) ((resid 16 and name HE22 )) 3.97 2.17 0.40 restraint successfully read: 344 reading restraint 345 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB2 )) ((resid 42 and name HE21 )) 4.81 3.01 0.48 restraint successfully read: 345 reading restraint 346 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB1 )) ((resid 42 and name HE21 )) 5.07 3.27 0.51 restraint successfully read: 346 reading restraint 347 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE21 )) ((resid 101 and name HG )) 5.33 3.53 0.53 restraint successfully read: 347 reading restraint 348 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HA )) ((resid 103 and name HE21 )) 4.80 3.00 0.48 restraint successfully read: 348 reading restraint 349 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HB1 )) ((resid 103 and name HE21 )) 4.89 3.09 0.49 restraint successfully read: 349 reading restraint 350 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HB2 )) ((resid 103 and name HE21 )) 4.88 3.08 0.49 restraint successfully read: 350 reading restraint 351 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HG2 )) ((resid 103 and name HE21 )) 3.44 1.64 0.34 restraint successfully read: 351 reading restraint 352 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HG2 )) ((resid 103 and name HE22 )) 3.90 2.10 0.39 restraint successfully read: 352 reading restraint 353 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HN )) ((resid 11 and name HG2 )) 5.64 3.84 0.56 restraint successfully read: 353 reading restraint 354 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HN )) ((resid 11 and name HG1 )) 5.64 3.84 0.56 restraint successfully read: 354 reading restraint 355 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HN )) ((resid 12 and name HB2 )) 4.14 2.34 0.41 restraint successfully read: 355 reading restraint 356 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HN )) ((resid 12 and name HB1 )) 4.14 2.34 0.41 restraint successfully read: 356 reading restraint 357 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HN )) ((resid 14 and name HB* )) 3.06 1.26 0.31 restraint successfully read: 357 reading restraint 358 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HN )) ((resid 15 and name HB2 )) 3.36 1.56 0.34 restraint successfully read: 358 reading restraint 359 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HN )) ((resid 15 and name HB1 )) 3.64 1.84 0.36 restraint successfully read: 359 reading restraint 360 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HN )) ((resid 15 and name HG2 )) 3.88 2.08 0.39 restraint successfully read: 360 reading restraint 361 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HN )) ((resid 15 and name HG1 )) 3.88 2.08 0.39 restraint successfully read: 361 reading restraint 362 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HB2 )) ((resid 16 and name HN )) 3.42 1.62 0.34 restraint successfully read: 362 reading restraint 363 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HN )) ((resid 16 and name HB1 )) 3.69 1.89 0.37 restraint successfully read: 363 reading restraint 364 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HN )) ((resid 16 and name HG1 )) 4.01 2.21 0.40 restraint successfully read: 364 reading restraint 365 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HN )) ((resid 17 and name HB )) 3.25 1.45 0.33 restraint successfully read: 365 reading restraint 366 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HN )) ((resid 17 and name HG2* )) 3.92 2.12 0.39 restraint successfully read: 366 reading restraint 367 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HN )) ((resid 18 and name HB )) 3.24 1.44 0.32 restraint successfully read: 367 reading restraint 368 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HN )) ((resid 18 and name HG2* )) 3.15 1.35 0.32 restraint successfully read: 368 reading restraint 369 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HN )) ((resid 18 and name HG1* )) 3.81 2.01 0.38 restraint successfully read: 369 reading restraint 370 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HN )) ((resid 19 and name HB )) 3.26 1.46 0.33 restraint successfully read: 370 reading restraint 371 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HN )) ((resid 20 and name HB2 )) 3.35 1.55 0.34 restraint successfully read: 371 reading restraint 372 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HN )) ((resid 20 and name HB1 )) 3.35 1.55 0.34 restraint successfully read: 372 reading restraint 373 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HN )) ((resid 20 and name HE3 )) 4.86 3.06 0.49 restraint successfully read: 373 reading restraint 374 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HN )) ((resid 21 and name HB2 )) 3.60 1.80 0.36 restraint successfully read: 374 reading restraint 375 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HN )) ((resid 21 and name HB1 )) 3.92 2.12 0.39 restraint successfully read: 375 reading restraint 376 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HN )) ((resid 21 and name HG )) 3.35 1.55 0.34 restraint successfully read: 376 reading restraint 377 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HN )) ((resid 21 and name HD1* )) 3.74 1.94 0.37 restraint successfully read: 377 reading restraint 378 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB2 )) ((resid 22 and name HN )) 3.51 1.71 0.35 restraint successfully read: 378 reading restraint 379 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 22 and name HG11 )) 3.38 1.58 0.34 restraint successfully read: 379 reading restraint 380 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 22 and name HG12 )) 3.77 1.97 0.38 restraint successfully read: 380 reading restraint 381 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HN )) ((resid 23 and name HB )) 3.35 1.55 0.34 restraint successfully read: 381 reading restraint 382 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HN )) ((resid 23 and name HG2* )) 3.46 1.66 0.35 restraint successfully read: 382 reading restraint 383 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HN )) ((resid 24 and name HB2 )) 3.60 1.80 0.36 restraint successfully read: 383 reading restraint 384 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HN )) ((resid 24 and name HB1 )) 3.60 1.80 0.36 restraint successfully read: 384 reading restraint 385 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HN )) ((resid 24 and name HG )) 3.18 1.38 0.32 restraint successfully read: 385 reading restraint 386 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HN )) ((resid 24 and name HD2* )) 4.19 2.39 0.42 restraint successfully read: 386 reading restraint 387 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HN )) ((resid 24 and name HD1* )) 3.90 2.10 0.39 restraint successfully read: 387 reading restraint 388 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HN )) ((resid 26 and name HB )) 3.98 2.18 0.40 restraint successfully read: 388 reading restraint 389 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HN )) ((resid 26 and name HG2* )) 2.82 1.02 0.28 restraint successfully read: 389 reading restraint 390 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HN )) ((resid 27 and name HB1 )) 3.44 1.64 0.34 restraint successfully read: 390 reading restraint 391 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HN )) ((resid 27 and name HB2 )) 3.55 1.75 0.35 restraint successfully read: 391 reading restraint 392 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HN )) ((resid 27 and name HG )) 4.45 2.65 0.44 restraint successfully read: 392 reading restraint 393 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HN )) ((resid 27 and name HD1* )) 4.80 3.00 0.48 restraint successfully read: 393 reading restraint 394 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HN )) ((resid 28 and name HB1 )) 2.82 1.02 0.28 restraint successfully read: 394 reading restraint 395 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HN )) ((resid 28 and name HG2 )) 3.28 1.48 0.33 restraint successfully read: 395 reading restraint 396 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HB2 )) 4.18 2.38 0.42 restraint successfully read: 396 reading restraint 397 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HB1 )) 4.18 2.38 0.42 restraint successfully read: 397 reading restraint 398 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HG2 )) 4.52 2.72 0.45 restraint successfully read: 398 reading restraint 399 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HG1 )) 4.52 2.72 0.45 restraint successfully read: 399 reading restraint 400 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG2 )) ((resid 31 and name HN )) 4.84 3.04 0.48 restraint successfully read: 400 reading restraint 401 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HD1 )) 5.80 4.00 0.58 restraint successfully read: 401 reading restraint 402 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HN )) ((resid 32 and name HB2 )) 3.97 2.17 0.40 restraint successfully read: 402 reading restraint 403 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HN )) ((resid 32 and name HB1 )) 3.97 2.17 0.40 restraint successfully read: 403 reading restraint 404 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HN )) ((resid 34 and name HB )) 3.22 1.42 0.32 restraint successfully read: 404 reading restraint 405 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HN )) ((resid 34 and name HG12 )) 3.96 2.16 0.40 restraint successfully read: 405 reading restraint 406 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HG2* )) ((resid 34 and name HN )) 3.33 1.53 0.33 restraint successfully read: 406 reading restraint 407 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HN )) ((resid 34 and name HG11 )) 3.96 2.16 0.40 restraint successfully read: 407 reading restraint 408 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HN )) ((resid 38 and name HB2 )) 3.23 1.43 0.32 restraint successfully read: 408 reading restraint 409 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HN )) ((resid 38 and name HG1 )) 3.21 1.41 0.32 restraint successfully read: 409 reading restraint 410 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HD1 )) ((resid 79 and name HD22 )) 3.85 2.05 0.38 restraint successfully read: 410 reading restraint 411 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HN )) ((resid 40 and name HB2 )) 3.37 1.57 0.34 restraint successfully read: 411 reading restraint 412 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HN )) ((resid 40 and name HB1 )) 3.37 1.57 0.34 restraint successfully read: 412 reading restraint 413 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HN )) ((resid 41 and name HB2 )) 3.46 1.66 0.35 restraint successfully read: 413 reading restraint 414 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HN )) ((resid 41 and name HB1 )) 3.55 1.75 0.35 restraint successfully read: 414 reading restraint 415 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HN )) ((resid 41 and name HG )) 3.76 1.96 0.38 restraint successfully read: 415 reading restraint 416 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HN )) ((resid 42 and name HB2 )) 3.20 1.40 0.32 restraint successfully read: 416 reading restraint 417 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB1 )) ((resid 42 and name HN )) 3.39 1.59 0.34 restraint successfully read: 417 reading restraint 418 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HN )) ((resid 107 and name HZ )) 4.33 2.53 0.43 restraint successfully read: 418 reading restraint 419 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HN )) ((resid 43 and name HB* )) 2.75 0.95 0.28 restraint successfully read: 419 reading restraint 420 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HN )) ((resid 44 and name HB2 )) 3.74 1.94 0.37 restraint successfully read: 420 reading restraint 421 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HN )) ((resid 44 and name HB1 )) 3.74 1.94 0.37 restraint successfully read: 421 reading restraint 422 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 45 and name HB2 )) 3.54 1.74 0.35 restraint successfully read: 422 reading restraint 423 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 45 and name HB1 )) 3.87 2.07 0.39 restraint successfully read: 423 reading restraint 424 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 45 and name HG )) 3.46 1.66 0.35 restraint successfully read: 424 reading restraint 425 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 45 and name HD2* )) 4.06 2.26 0.41 restraint successfully read: 425 reading restraint 426 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 45 and name HD1* )) 3.81 2.01 0.38 restraint successfully read: 426 reading restraint 427 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HN )) ((resid 46 and name HB1 )) 3.15 1.35 0.32 restraint successfully read: 427 reading restraint 428 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HB* )) ((resid 46 and name HN )) 4.70 2.90 0.47 restraint successfully read: 428 reading restraint 429 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HN )) ((resid 46 and name HG1 )) 4.95 3.15 0.49 restraint successfully read: 429 reading restraint 430 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB1 )) ((resid 46 and name HN )) 4.64 2.84 0.46 restraint successfully read: 430 reading restraint 431 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HN )) ((resid 46 and name HD1 )) 4.75 2.95 0.47 restraint successfully read: 431 reading restraint 432 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HN )) ((resid 47 and name HB2 )) 3.68 1.88 0.37 restraint successfully read: 432 reading restraint 433 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HN )) ((resid 47 and name HB1 )) 3.68 1.88 0.37 restraint successfully read: 433 reading restraint 434 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HN )) ((resid 49 and name HB )) 3.48 1.68 0.35 restraint successfully read: 434 reading restraint 435 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HN )) ((resid 49 and name HG2* )) 3.04 1.24 0.30 restraint successfully read: 435 reading restraint 436 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HN )) ((resid 50 and name HB )) 3.82 2.02 0.38 restraint successfully read: 436 reading restraint 437 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HN )) ((resid 50 and name HG1* )) 4.01 2.21 0.40 restraint successfully read: 437 reading restraint 438 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HN )) ((resid 50 and name HG2* )) 3.31 1.51 0.33 restraint successfully read: 438 reading restraint 439 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 51 and name HN )) 4.22 2.42 0.42 restraint successfully read: 439 reading restraint 440 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HN )) ((resid 51 and name HB2 )) 4.10 2.30 0.41 restraint successfully read: 440 reading restraint 441 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HN )) ((resid 51 and name HB1 )) 4.10 2.30 0.41 restraint successfully read: 441 reading restraint 442 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HN )) ((resid 51 and name HG )) 3.76 1.96 0.38 restraint successfully read: 442 reading restraint 443 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HN )) ((resid 51 and name HD2* )) 3.97 2.17 0.40 restraint successfully read: 443 reading restraint 444 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HN )) ((resid 51 and name HD1* )) 3.78 1.98 0.38 restraint successfully read: 444 reading restraint 445 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HN )) ((resid 52 and name HB1 )) 3.81 2.01 0.38 restraint successfully read: 445 reading restraint 446 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HN )) ((resid 52 and name HB2 )) 3.55 1.75 0.35 restraint successfully read: 446 reading restraint 447 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 53 and name HB2 )) 3.68 1.88 0.37 restraint successfully read: 447 reading restraint 448 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 53 and name HG2 )) 3.89 2.09 0.39 restraint successfully read: 448 reading restraint 449 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 53 and name HG1 )) 3.89 2.09 0.39 restraint successfully read: 449 reading restraint 450 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB2 )) ((resid 53 and name HN )) 3.92 2.12 0.39 restraint successfully read: 450 reading restraint 451 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HN )) ((resid 54 and name HB2 )) 3.55 1.75 0.35 restraint successfully read: 451 reading restraint 452 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HN )) ((resid 54 and name HB1 )) 3.55 1.75 0.35 restraint successfully read: 452 reading restraint 453 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HN )) ((resid 54 and name HG )) 4.56 2.76 0.46 restraint successfully read: 453 reading restraint 454 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HN )) ((resid 54 and name HD1* )) 4.32 2.52 0.43 restraint successfully read: 454 reading restraint 455 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HN )) ((resid 54 and name HD2* )) 4.27 2.47 0.43 restraint successfully read: 455 reading restraint 456 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HN )) ((resid 55 and name HB1 )) 3.47 1.67 0.35 restraint successfully read: 456 reading restraint 457 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HN )) ((resid 55 and name HB2 )) 3.48 1.68 0.35 restraint successfully read: 457 reading restraint 458 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HN )) ((resid 55 and name HG )) 4.49 2.69 0.45 restraint successfully read: 458 reading restraint 459 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HN )) ((resid 55 and name HD1* )) 4.16 2.36 0.42 restraint successfully read: 459 reading restraint 460 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HN )) ((resid 55 and name HD2* )) 4.37 2.57 0.44 restraint successfully read: 460 reading restraint 461 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HN )) ((resid 56 and name HB2 )) 3.34 1.54 0.33 restraint successfully read: 461 reading restraint 462 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HN )) ((resid 56 and name HB1 )) 3.46 1.66 0.35 restraint successfully read: 462 reading restraint 463 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HN )) ((resid 57 and name HG1 )) 4.77 2.97 0.48 restraint successfully read: 463 reading restraint 464 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HB2 )) 3.30 1.50 0.33 restraint successfully read: 464 reading restraint 465 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HG )) 3.20 1.40 0.32 restraint successfully read: 465 reading restraint 466 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HD2* )) 3.24 1.44 0.32 restraint successfully read: 466 reading restraint 467 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HN )) ((resid 59 and name HB2 )) 3.52 1.72 0.35 restraint successfully read: 467 reading restraint 468 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HN )) ((resid 59 and name HB1 )) 3.91 2.11 0.39 restraint successfully read: 468 reading restraint 469 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HN )) ((resid 59 and name HG )) 3.59 1.79 0.36 restraint successfully read: 469 reading restraint 470 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HN )) ((resid 59 and name HD2* )) 4.20 2.40 0.42 restraint successfully read: 470 reading restraint 471 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 61 and name HN )) 3.99 2.19 0.40 restraint successfully read: 471 reading restraint 472 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HN )) ((resid 62 and name HB )) 3.49 1.69 0.35 restraint successfully read: 472 reading restraint 473 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HN )) ((resid 62 and name HG2* )) 3.86 2.06 0.39 restraint successfully read: 473 reading restraint 474 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HN )) ((resid 63 and name HB )) 3.20 1.40 0.32 restraint successfully read: 474 reading restraint 475 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HN )) ((resid 63 and name HG11 )) 3.86 2.06 0.39 restraint successfully read: 475 reading restraint 476 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HN )) ((resid 63 and name HG12 )) 3.83 2.03 0.38 restraint successfully read: 476 reading restraint 477 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HN )) ((resid 63 and name HD1* )) 3.89 2.09 0.39 restraint successfully read: 477 reading restraint 478 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HN )) ((resid 64 and name HB1 )) 3.46 1.66 0.35 restraint successfully read: 478 reading restraint 479 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HN )) ((resid 64 and name HG1 )) 5.09 3.29 0.51 restraint successfully read: 479 reading restraint 480 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HN )) ((resid 66 and name HB )) 3.35 1.55 0.34 restraint successfully read: 480 reading restraint 481 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HN )) ((resid 66 and name HG1* )) 3.31 1.51 0.33 restraint successfully read: 481 reading restraint 482 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 66 and name HN )) 4.53 2.73 0.45 restraint successfully read: 482 reading restraint 483 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HN )) ((resid 67 and name HB2 )) 3.68 1.88 0.37 restraint successfully read: 483 reading restraint 484 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HN )) ((resid 69 and name HB2 )) 3.89 2.09 0.39 restraint successfully read: 484 reading restraint 485 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HN )) ((resid 69 and name HB1 )) 3.89 2.09 0.39 restraint successfully read: 485 reading restraint 486 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HN )) ((resid 69 and name HG1 )) 3.92 2.12 0.39 restraint successfully read: 486 reading restraint 487 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HA )) ((resid 71 and name HN )) 2.86 1.06 0.29 restraint successfully read: 487 reading restraint 488 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HB2 )) 3.76 1.96 0.38 restraint successfully read: 488 reading restraint 489 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HB1 )) 3.76 1.96 0.38 restraint successfully read: 489 reading restraint 490 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HN )) ((resid 73 and name HG2 )) 5.67 3.87 0.57 restraint successfully read: 490 reading restraint 491 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HN )) ((resid 73 and name HG1 )) 5.67 3.87 0.57 restraint successfully read: 491 reading restraint 492 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HN )) ((resid 74 and name HB2 )) 3.96 2.16 0.40 restraint successfully read: 492 reading restraint 493 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HN )) ((resid 74 and name HB1 )) 3.96 2.16 0.40 restraint successfully read: 493 reading restraint 494 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HN )) ((resid 75 and name HB2 )) 3.68 1.88 0.37 restraint successfully read: 494 reading restraint 495 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HN )) ((resid 75 and name HB1 )) 3.91 2.11 0.39 restraint successfully read: 495 reading restraint 496 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HN )) ((resid 75 and name HG2 )) 3.76 1.96 0.38 restraint successfully read: 496 reading restraint 497 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HN )) ((resid 75 and name HG1 )) 3.76 1.96 0.38 restraint successfully read: 497 reading restraint 498 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HN )) ((resid 76 and name HB2 )) 3.83 2.03 0.38 restraint successfully read: 498 reading restraint 499 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HN )) ((resid 76 and name HB1 )) 3.83 2.03 0.38 restraint successfully read: 499 reading restraint 500 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HN )) ((resid 77 and name HB1 )) 3.65 1.85 0.37 restraint successfully read: 500 reading restraint 501 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HN )) ((resid 77 and name HB2 )) 3.51 1.71 0.35 restraint successfully read: 501 reading restraint 502 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HN )) ((resid 77 and name HG )) 3.29 1.49 0.33 restraint successfully read: 502 reading restraint 503 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HN )) ((resid 77 and name HD1* )) 3.73 1.93 0.37 restraint successfully read: 503 reading restraint 504 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HN )) ((resid 78 and name HB2 )) 3.57 1.77 0.36 restraint successfully read: 504 reading restraint 505 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HN )) ((resid 78 and name HB1 )) 3.57 1.77 0.36 restraint successfully read: 505 reading restraint 506 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HN )) ((resid 79 and name HB2 )) 3.60 1.80 0.36 restraint successfully read: 506 reading restraint 507 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HN )) ((resid 79 and name HB1 )) 3.60 1.80 0.36 restraint successfully read: 507 reading restraint 508 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HN )) ((resid 79 and name HD21 )) 4.29 2.49 0.43 restraint successfully read: 508 reading restraint 509 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HN )) ((resid 79 and name HD22 )) 4.30 2.50 0.43 restraint successfully read: 509 reading restraint 510 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HN )) ((resid 80 and name HB )) 3.44 1.64 0.34 restraint successfully read: 510 reading restraint 511 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HN )) ((resid 80 and name HG11 )) 3.58 1.78 0.36 restraint successfully read: 511 reading restraint 512 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HN )) ((resid 80 and name HG12 )) 3.82 2.02 0.38 restraint successfully read: 512 reading restraint 513 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HN )) ((resid 80 and name HD1* )) 3.57 1.77 0.36 restraint successfully read: 513 reading restraint 514 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 81 and name HB1 )) 3.78 1.98 0.38 restraint successfully read: 514 reading restraint 515 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HN )) ((resid 82 and name HG2 )) 4.42 2.62 0.44 restraint successfully read: 515 reading restraint 516 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HN )) ((resid 82 and name HG1 )) 4.42 2.62 0.44 restraint successfully read: 516 reading restraint 517 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HN )) ((resid 83 and name HB1 )) 3.38 1.58 0.34 restraint successfully read: 517 reading restraint 518 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HN )) ((resid 83 and name HB2 )) 3.48 1.68 0.35 restraint successfully read: 518 reading restraint 519 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HN )) ((resid 83 and name HD* )) 4.23 2.43 0.42 restraint successfully read: 519 reading restraint 520 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HB1 )) ((resid 84 and name HN )) 3.65 1.85 0.37 restraint successfully read: 520 reading restraint 521 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HB1 )) 3.84 2.04 0.38 restraint successfully read: 521 reading restraint 522 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HB2 )) 3.62 1.82 0.36 restraint successfully read: 522 reading restraint 523 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HG )) 3.74 1.94 0.37 restraint successfully read: 523 reading restraint 524 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HD2* )) 3.81 2.01 0.38 restraint successfully read: 524 reading restraint 525 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HD1* )) 3.73 1.93 0.37 restraint successfully read: 525 reading restraint 526 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HN )) ((resid 85 and name HB2 )) 3.62 1.82 0.36 restraint successfully read: 526 reading restraint 527 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HN )) ((resid 85 and name HB1 )) 3.62 1.82 0.36 restraint successfully read: 527 reading restraint 528 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HN )) ((resid 85 and name HG2 )) 4.62 2.82 0.46 restraint successfully read: 528 reading restraint 529 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HN )) ((resid 85 and name HG1 )) 4.62 2.82 0.46 restraint successfully read: 529 reading restraint 530 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HN )) ((resid 87 and name HB1 )) 3.68 1.88 0.37 restraint successfully read: 530 reading restraint 531 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HN )) ((resid 87 and name HB2 )) 3.37 1.57 0.34 restraint successfully read: 531 reading restraint 532 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 89 and name HN )) ((resid 89 and name HB* )) 2.84 1.04 0.28 restraint successfully read: 532 reading restraint 533 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 90 and name HN )) ((resid 90 and name HB1 )) 3.35 1.55 0.34 restraint successfully read: 533 reading restraint 534 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HN )) ((resid 91 and name HB2 )) 3.47 1.67 0.35 restraint successfully read: 534 reading restraint 535 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HN )) ((resid 91 and name HB1 )) 3.55 1.75 0.35 restraint successfully read: 535 reading restraint 536 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HN )) ((resid 91 and name HG )) 3.37 1.57 0.34 restraint successfully read: 536 reading restraint 537 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 91 and name HN )) 3.71 1.91 0.37 restraint successfully read: 537 reading restraint 538 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HN )) ((resid 91 and name HD1* )) 3.96 2.16 0.40 restraint successfully read: 538 reading restraint 539 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HN )) ((resid 93 and name HD2* )) 4.53 2.73 0.45 restraint successfully read: 539 reading restraint 540 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HN )) ((resid 92 and name HG2 )) 5.22 3.42 0.52 restraint successfully read: 540 reading restraint 541 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HN )) ((resid 92 and name HG1 )) 5.22 3.42 0.52 restraint successfully read: 541 reading restraint 542 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HN )) ((resid 92 and name HD2 )) 6.20 4.40 0.62 restraint successfully read: 542 reading restraint 543 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HN )) ((resid 92 and name HD1 )) 6.20 4.40 0.62 restraint successfully read: 543 reading restraint 544 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HN )) ((resid 93 and name HG )) 3.10 1.30 0.31 restraint successfully read: 544 reading restraint 545 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HN )) ((resid 93 and name HD2* )) 3.63 1.83 0.36 restraint successfully read: 545 reading restraint 546 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 95 and name HN )) ((resid 95 and name HG2* )) 3.44 1.64 0.34 restraint successfully read: 546 reading restraint 547 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HN )) ((resid 96 and name HB2 )) 4.11 2.31 0.41 restraint successfully read: 547 reading restraint 548 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HN )) ((resid 96 and name HB1 )) 4.16 2.36 0.42 restraint successfully read: 548 reading restraint 549 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HN )) ((resid 96 and name HD* )) 3.63 1.83 0.36 restraint successfully read: 549 reading restraint 550 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HN )) ((resid 97 and name HB2 )) 3.55 1.75 0.35 restraint successfully read: 550 reading restraint 551 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HN )) ((resid 98 and name HB* )) 3.05 1.25 0.31 restraint successfully read: 551 reading restraint 552 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HN )) ((resid 99 and name HB2 )) 3.13 1.33 0.31 restraint successfully read: 552 reading restraint 553 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HN )) ((resid 99 and name HB1 )) 3.60 1.80 0.36 restraint successfully read: 553 reading restraint 554 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HN )) ((resid 99 and name HD21 )) 4.24 2.44 0.42 restraint successfully read: 554 reading restraint 555 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HN )) ((resid 99 and name HD22 )) 4.61 2.81 0.46 restraint successfully read: 555 reading restraint 556 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HN )) ((resid 100 and name HB2 )) 3.77 1.97 0.38 restraint successfully read: 556 reading restraint 557 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HN )) ((resid 100 and name HB1 )) 3.77 1.97 0.38 restraint successfully read: 557 reading restraint 558 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HN )) ((resid 101 and name HB2 )) 3.60 1.80 0.36 restraint successfully read: 558 reading restraint 559 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HN )) ((resid 101 and name HB1 )) 3.60 1.80 0.36 restraint successfully read: 559 reading restraint 560 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HN )) ((resid 101 and name HG )) 4.45 2.65 0.44 restraint successfully read: 560 reading restraint 561 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HN )) ((resid 101 and name HD1* )) 4.44 2.64 0.44 restraint successfully read: 561 reading restraint 562 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HN )) ((resid 102 and name HB2 )) 3.63 1.83 0.36 restraint successfully read: 562 reading restraint 563 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HN )) ((resid 102 and name HB1 )) 3.63 1.83 0.36 restraint successfully read: 563 reading restraint 564 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HN )) ((resid 103 and name HB1 )) 3.80 2.00 0.38 restraint successfully read: 564 reading restraint 565 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HN )) ((resid 103 and name HB2 )) 3.46 1.66 0.35 restraint successfully read: 565 reading restraint 566 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HN )) ((resid 103 and name HG1 )) 3.68 1.88 0.37 restraint successfully read: 566 reading restraint 567 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HN )) ((resid 103 and name HG2 )) 3.70 1.90 0.37 restraint successfully read: 567 reading restraint 568 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HA )) ((resid 105 and name HN )) 3.44 1.64 0.34 restraint successfully read: 568 reading restraint 569 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HN )) ((resid 105 and name HB2 )) 3.73 1.93 0.37 restraint successfully read: 569 reading restraint 570 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HN )) ((resid 105 and name HB1 )) 3.73 1.93 0.37 restraint successfully read: 570 reading restraint 571 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HN )) ((resid 105 and name HG2 )) 3.47 1.67 0.35 restraint successfully read: 571 reading restraint 572 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HN )) ((resid 105 and name HG1 )) 3.92 2.12 0.39 restraint successfully read: 572 reading restraint 573 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HN )) ((resid 106 and name HB2 )) 4.04 2.24 0.40 restraint successfully read: 573 reading restraint 574 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HN )) ((resid 107 and name HB2 )) 3.72 1.92 0.37 restraint successfully read: 574 reading restraint 575 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HN )) ((resid 107 and name HB1 )) 3.74 1.94 0.37 restraint successfully read: 575 reading restraint 576 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HN )) ((resid 108 and name HB2 )) 3.64 1.84 0.36 restraint successfully read: 576 reading restraint 577 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HN )) ((resid 108 and name HB1 )) 3.64 1.84 0.36 restraint successfully read: 577 reading restraint 578 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HN )) ((resid 108 and name HD21 )) 4.89 3.09 0.49 restraint successfully read: 578 reading restraint 579 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HN )) ((resid 108 and name HD22 )) 4.94 3.14 0.49 restraint successfully read: 579 reading restraint 580 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HB1 )) 3.76 1.96 0.38 restraint successfully read: 580 reading restraint 581 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HB2 )) 3.19 1.39 0.32 restraint successfully read: 581 reading restraint 582 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HG1 )) 3.88 2.08 0.39 restraint successfully read: 582 reading restraint 583 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HN )) ((resid 110 and name HB )) 3.34 1.54 0.33 restraint successfully read: 583 reading restraint 584 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HN )) ((resid 110 and name HG2* )) 3.13 1.33 0.31 restraint successfully read: 584 reading restraint 585 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HB )) ((resid 111 and name HN )) 3.38 1.58 0.34 restraint successfully read: 585 reading restraint 586 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HN )) ((resid 111 and name HB2 )) 3.33 1.53 0.33 restraint successfully read: 586 reading restraint 587 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HN )) ((resid 111 and name HG )) 4.89 3.09 0.49 restraint successfully read: 587 reading restraint 588 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HN )) ((resid 111 and name HD1* )) 4.05 2.25 0.41 restraint successfully read: 588 reading restraint 589 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HN )) ((resid 111 and name HD2* )) 4.27 2.47 0.43 restraint successfully read: 589 reading restraint 590 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HN )) ((resid 113 and name HB1 )) 3.24 1.44 0.32 restraint successfully read: 590 reading restraint 591 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HN )) ((resid 113 and name HB2 )) 3.15 1.35 0.32 restraint successfully read: 591 reading restraint 592 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HN )) ((resid 114 and name HB2 )) 3.41 1.61 0.34 restraint successfully read: 592 reading restraint 593 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HN )) ((resid 114 and name HB1 )) 3.63 1.83 0.36 restraint successfully read: 593 reading restraint 594 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HN )) ((resid 114 and name HG )) 3.18 1.38 0.32 restraint successfully read: 594 reading restraint 595 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HN )) ((resid 114 and name HD2* )) 3.56 1.76 0.36 restraint successfully read: 595 reading restraint 596 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HN )) ((resid 114 and name HD1* )) 3.81 2.01 0.38 restraint successfully read: 596 reading restraint 597 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HN )) ((resid 115 and name HB )) 3.23 1.43 0.32 restraint successfully read: 597 reading restraint 598 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HN )) ((resid 116 and name HB )) 3.34 1.54 0.33 restraint successfully read: 598 reading restraint 599 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HN )) ((resid 117 and name HB1 )) 3.59 1.79 0.36 restraint successfully read: 599 reading restraint 600 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HN )) ((resid 117 and name HB2 )) 3.33 1.53 0.33 restraint successfully read: 600 reading restraint 601 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HN )) ((resid 117 and name HD1* )) 4.27 2.47 0.43 restraint successfully read: 601 reading restraint 602 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HN )) ((resid 120 and name HG2* )) 4.84 3.04 0.48 restraint successfully read: 602 reading restraint 603 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HN )) ((resid 118 and name HB2 )) 3.24 1.44 0.32 restraint successfully read: 603 reading restraint 604 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HN )) ((resid 118 and name HB1 )) 3.34 1.54 0.33 restraint successfully read: 604 reading restraint 605 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HN )) ((resid 118 and name HD21 )) 4.85 3.05 0.48 restraint successfully read: 605 reading restraint 606 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 119 and name HB2 )) 3.13 1.33 0.31 restraint successfully read: 606 reading restraint 607 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 119 and name HB1 )) 3.64 1.84 0.36 restraint successfully read: 607 reading restraint 608 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 119 and name HG2 )) 4.10 2.30 0.41 restraint successfully read: 608 reading restraint 609 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 119 and name HG1 )) 4.10 2.30 0.41 restraint successfully read: 609 reading restraint 610 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 119 and name HD1 )) 4.21 2.41 0.42 restraint successfully read: 610 reading restraint 611 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HN )) ((resid 121 and name HB )) 3.99 2.19 0.40 restraint successfully read: 611 reading restraint 612 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HN )) ((resid 122 and name HB* )) 2.66 0.86 0.27 restraint successfully read: 612 reading restraint 613 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HN )) ((resid 123 and name HB2 )) 3.41 1.61 0.34 restraint successfully read: 613 reading restraint 614 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HN )) ((resid 123 and name HB1 )) 3.41 1.61 0.34 restraint successfully read: 614 reading restraint 615 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HN )) ((resid 124 and name HB )) 2.90 1.10 0.29 restraint successfully read: 615 reading restraint 616 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HN )) ((resid 124 and name HG2* )) 3.88 2.08 0.39 restraint successfully read: 616 reading restraint 617 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HN )) ((resid 124 and name HG11 )) 3.16 1.36 0.32 restraint successfully read: 617 reading restraint 618 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HN )) ((resid 124 and name HG12 )) 3.41 1.61 0.34 restraint successfully read: 618 reading restraint 619 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HN )) ((resid 124 and name HD1* )) 3.86 2.06 0.39 restraint successfully read: 619 reading restraint 620 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 126 and name HN )) ((resid 126 and name HB2 )) 2.93 1.13 0.29 restraint successfully read: 620 reading restraint 621 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 126 and name HN )) ((resid 126 and name HG )) 3.05 1.25 0.31 restraint successfully read: 621 reading restraint 622 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 126 and name HN )) ((resid 126 and name HD1* )) 3.88 2.08 0.39 restraint successfully read: 622 reading restraint 623 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 126 and name HN )) ((resid 126 and name HD2* )) 4.04 2.24 0.40 restraint successfully read: 623 reading restraint 624 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HN )) ((resid 15 and name HN )) 3.64 1.84 0.36 restraint successfully read: 624 reading restraint 625 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HN )) ((resid 16 and name HN )) 3.80 2.00 0.38 restraint successfully read: 625 reading restraint 626 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HN )) ((resid 18 and name HN )) 3.43 1.63 0.34 restraint successfully read: 626 reading restraint 627 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HN )) ((resid 21 and name HN )) 3.42 1.62 0.34 restraint successfully read: 627 reading restraint 628 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HN )) ((resid 24 and name HN )) 3.59 1.79 0.36 restraint successfully read: 628 reading restraint 629 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HN )) ((resid 25 and name HN )) 3.46 1.66 0.35 restraint successfully read: 629 reading restraint 630 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 25 and name HN )) ((resid 26 and name HN )) 3.23 1.43 0.32 restraint successfully read: 630 reading restraint 631 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HN )) ((resid 29 and name HN )) 4.82 3.02 0.48 restraint successfully read: 631 reading restraint 632 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HN )) ((resid 34 and name HN )) 4.71 2.91 0.47 restraint successfully read: 632 reading restraint 633 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HN )) ((resid 40 and name HN )) 3.19 1.39 0.32 restraint successfully read: 633 reading restraint 634 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HN )) ((resid 41 and name HN )) 3.04 1.24 0.30 restraint successfully read: 634 reading restraint 635 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HN )) ((resid 42 and name HN )) 3.52 1.72 0.35 restraint successfully read: 635 reading restraint 636 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HN )) ((resid 48 and name HN )) 3.42 1.62 0.34 restraint successfully read: 636 reading restraint 637 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HN )) ((resid 49 and name HN )) 4.15 2.35 0.42 restraint successfully read: 637 reading restraint 638 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HN )) ((resid 50 and name HN )) 4.06 2.26 0.41 restraint successfully read: 638 reading restraint 639 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HN )) ((resid 53 and name HN )) 3.50 1.70 0.35 restraint successfully read: 639 reading restraint 640 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 54 and name HN )) 3.43 1.63 0.34 restraint successfully read: 640 reading restraint 641 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HN )) ((resid 56 and name HN )) 3.51 1.71 0.35 restraint successfully read: 641 reading restraint 642 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HN )) ((resid 58 and name HN )) 3.39 1.59 0.34 restraint successfully read: 642 reading restraint 643 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HN )) ((resid 63 and name HN )) 3.26 1.46 0.33 restraint successfully read: 643 reading restraint 644 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HN )) ((resid 64 and name HN )) 4.83 3.03 0.48 restraint successfully read: 644 reading restraint 645 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HN )) ((resid 66 and name HN )) 4.42 2.62 0.44 restraint successfully read: 645 reading restraint 646 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HN )) ((resid 67 and name HN )) 4.68 2.88 0.47 restraint successfully read: 646 reading restraint 647 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 72 and name HN )) 3.23 1.43 0.32 restraint successfully read: 647 reading restraint 648 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HN )) ((resid 75 and name HN )) 3.80 2.00 0.38 restraint successfully read: 648 reading restraint 649 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HN )) ((resid 77 and name HN )) 3.56 1.76 0.36 restraint successfully read: 649 reading restraint 650 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HN )) ((resid 80 and name HN )) 3.53 1.73 0.35 restraint successfully read: 650 reading restraint 651 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HN )) ((resid 81 and name HN )) 3.70 1.90 0.37 restraint successfully read: 651 reading restraint 652 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HN )) ((resid 84 and name HN )) 3.39 1.59 0.34 restraint successfully read: 652 reading restraint 653 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 86 and name HN )) ((resid 87 and name HN )) 3.56 1.76 0.36 restraint successfully read: 653 reading restraint 654 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HN )) ((resid 89 and name HN )) 3.34 1.54 0.33 restraint successfully read: 654 reading restraint 655 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HN )) ((resid 92 and name HN )) 3.24 1.44 0.32 restraint successfully read: 655 reading restraint 656 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HN )) ((resid 94 and name HN )) 4.55 2.75 0.46 restraint successfully read: 656 reading restraint 657 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HN )) ((resid 95 and name HN )) 4.76 2.96 0.48 restraint successfully read: 657 reading restraint 658 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 95 and name HN )) ((resid 96 and name HN )) 4.55 2.75 0.46 restraint successfully read: 658 reading restraint 659 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HN )) ((resid 97 and name HN )) 4.43 2.63 0.44 restraint successfully read: 659 reading restraint 660 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HN )) ((resid 100 and name HN )) 3.27 1.47 0.33 restraint successfully read: 660 reading restraint 661 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HN )) ((resid 102 and name HN )) 3.52 1.72 0.35 restraint successfully read: 661 reading restraint 662 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HN )) ((resid 104 and name HN )) 3.36 1.56 0.34 restraint successfully read: 662 reading restraint 663 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HN )) ((resid 107 and name HN )) 3.89 2.09 0.39 restraint successfully read: 663 reading restraint 664 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HN )) ((resid 109 and name HN )) 3.53 1.73 0.35 restraint successfully read: 664 reading restraint 665 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 110 and name HN )) 3.23 1.43 0.32 restraint successfully read: 665 reading restraint 666 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HN )) ((resid 111 and name HN )) 3.37 1.57 0.34 restraint successfully read: 666 reading restraint 667 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HN )) ((resid 114 and name HN )) 3.34 1.54 0.33 restraint successfully read: 667 reading restraint 668 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HN )) ((resid 115 and name HN )) 3.38 1.58 0.34 restraint successfully read: 668 reading restraint 669 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HN )) ((resid 116 and name HN )) 3.44 1.64 0.34 restraint successfully read: 669 reading restraint 670 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HN )) ((resid 123 and name HN )) 3.46 1.66 0.35 restraint successfully read: 670 reading restraint 671 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HN )) ((resid 125 and name HN )) 3.23 1.43 0.32 restraint successfully read: 671 reading restraint 672 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HN )) ((resid 18 and name HN )) 4.86 3.06 0.49 restraint successfully read: 672 reading restraint 673 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HN )) ((resid 17 and name HN )) 4.96 3.16 0.50 restraint successfully read: 673 reading restraint 674 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 17 and name HN )) 3.88 2.08 0.39 restraint successfully read: 674 reading restraint 675 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 18 and name HN )) 4.02 2.22 0.40 restraint successfully read: 675 reading restraint 676 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 18 and name HN )) 4.61 2.81 0.46 restraint successfully read: 676 reading restraint 677 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HA )) ((resid 19 and name HN )) 4.14 2.34 0.41 restraint successfully read: 677 reading restraint 678 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HN )) ((resid 20 and name HN )) 4.83 3.03 0.48 restraint successfully read: 678 reading restraint 679 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HA )) ((resid 20 and name HN )) 4.65 2.85 0.47 restraint successfully read: 679 reading restraint 680 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HA )) ((resid 21 and name HN )) 4.94 3.14 0.49 restraint successfully read: 680 reading restraint 681 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 21 and name HN )) 4.24 2.44 0.42 restraint successfully read: 681 reading restraint 682 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 21 and name HN )) 4.37 2.57 0.44 restraint successfully read: 682 reading restraint 683 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HA )) ((resid 22 and name HN )) 5.58 3.78 0.56 restraint successfully read: 683 reading restraint 684 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HA )) ((resid 22 and name HN )) 4.16 2.36 0.42 restraint successfully read: 684 reading restraint 685 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 22 and name HN )) 5.00 3.20 0.50 restraint successfully read: 685 reading restraint 686 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HN )) ((resid 23 and name HN )) 4.60 2.80 0.46 restraint successfully read: 686 reading restraint 687 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HA )) ((resid 23 and name HN )) 4.46 2.66 0.45 restraint successfully read: 687 reading restraint 688 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HA )) ((resid 23 and name HN )) 4.39 2.59 0.44 restraint successfully read: 688 reading restraint 689 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HA )) ((resid 24 and name HN )) 4.97 3.17 0.50 restraint successfully read: 689 reading restraint 690 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 24 and name HN )) 4.42 2.62 0.44 restraint successfully read: 690 reading restraint 691 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 24 and name HN )) 4.06 2.26 0.41 restraint successfully read: 691 reading restraint 692 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HA )) ((resid 24 and name HN )) 6.20 4.40 0.62 restraint successfully read: 692 reading restraint 693 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HA )) ((resid 40 and name HN )) 3.87 2.07 0.39 restraint successfully read: 693 reading restraint 694 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HN )) ((resid 42 and name HN )) 4.68 2.88 0.47 restraint successfully read: 694 reading restraint 695 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA2 )) ((resid 41 and name HN )) 4.74 2.94 0.47 restraint successfully read: 695 reading restraint 696 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA1 )) ((resid 41 and name HN )) 4.74 2.94 0.47 restraint successfully read: 696 reading restraint 697 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HN )) ((resid 41 and name HN )) 4.09 2.29 0.41 restraint successfully read: 697 reading restraint 698 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 41 and name HN )) 4.14 2.34 0.41 restraint successfully read: 698 reading restraint 699 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HA )) ((resid 41 and name HN )) 4.38 2.58 0.44 restraint successfully read: 699 reading restraint 700 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HA )) ((resid 42 and name HN )) 5.38 3.58 0.54 restraint successfully read: 700 reading restraint 701 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA2 )) ((resid 42 and name HN )) 4.96 3.16 0.50 restraint successfully read: 701 reading restraint 702 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA1 )) ((resid 42 and name HN )) 4.96 3.16 0.50 restraint successfully read: 702 reading restraint 703 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 42 and name HN )) 4.64 2.84 0.46 restraint successfully read: 703 reading restraint 704 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 43 and name HN )) 5.12 3.32 0.51 restraint successfully read: 704 reading restraint 705 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HN )) ((resid 43 and name HN )) 4.61 2.81 0.46 restraint successfully read: 705 reading restraint 706 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA2 )) ((resid 43 and name HN )) 5.02 3.22 0.50 restraint successfully read: 706 reading restraint 707 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA1 )) ((resid 43 and name HN )) 5.02 3.22 0.50 restraint successfully read: 707 reading restraint 708 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HN )) ((resid 45 and name HN )) 4.64 2.84 0.46 restraint successfully read: 708 reading restraint 709 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 44 and name HN )) 4.92 3.12 0.49 restraint successfully read: 709 reading restraint 710 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HN )) ((resid 44 and name HN )) 4.38 2.58 0.44 restraint successfully read: 710 reading restraint 711 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 44 and name HN )) 3.90 2.10 0.39 restraint successfully read: 711 reading restraint 712 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HA )) ((resid 44 and name HN )) 5.17 3.37 0.52 restraint successfully read: 712 reading restraint 713 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 45 and name HN )) 4.43 2.63 0.44 restraint successfully read: 713 reading restraint 714 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 45 and name HN )) 4.44 2.64 0.44 restraint successfully read: 714 reading restraint 715 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HN )) ((resid 51 and name HN )) 5.22 3.42 0.52 restraint successfully read: 715 reading restraint 716 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 52 and name HN )) 5.53 3.73 0.55 restraint successfully read: 716 reading restraint 717 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HA )) ((resid 52 and name HN )) 4.20 2.40 0.42 restraint successfully read: 717 reading restraint 718 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HN )) ((resid 54 and name HN )) 4.69 2.89 0.47 restraint successfully read: 718 reading restraint 719 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HN )) ((resid 53 and name HN )) 4.70 2.90 0.47 restraint successfully read: 719 reading restraint 720 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HN )) 4.19 2.39 0.42 restraint successfully read: 720 reading restraint 721 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HA )) ((resid 53 and name HN )) 5.06 3.26 0.51 restraint successfully read: 721 reading restraint 722 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HA )) ((resid 54 and name HN )) 5.04 3.24 0.50 restraint successfully read: 722 reading restraint 723 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HA )) ((resid 54 and name HN )) 4.15 2.35 0.42 restraint successfully read: 723 reading restraint 724 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 54 and name HN )) 4.77 2.97 0.48 restraint successfully read: 724 reading restraint 725 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HN )) ((resid 56 and name HN )) 4.82 3.02 0.48 restraint successfully read: 725 reading restraint 726 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HN )) ((resid 57 and name HN )) 5.55 3.75 0.56 restraint successfully read: 726 reading restraint 727 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HA )) ((resid 55 and name HN )) 5.18 3.38 0.52 restraint successfully read: 727 reading restraint 728 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 55 and name HN )) 4.66 2.86 0.47 restraint successfully read: 728 reading restraint 729 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HA )) ((resid 55 and name HN )) 4.20 2.40 0.42 restraint successfully read: 729 reading restraint 730 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HA )) ((resid 55 and name HN )) 4.66 2.86 0.47 restraint successfully read: 730 reading restraint 731 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 57 and name HN )) 4.52 2.72 0.45 restraint successfully read: 731 reading restraint 732 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HN )) ((resid 57 and name HN )) 5.20 3.40 0.52 restraint successfully read: 732 reading restraint 733 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HA )) ((resid 57 and name HN )) 4.32 2.52 0.43 restraint successfully read: 733 reading restraint 734 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HA )) ((resid 57 and name HN )) 4.73 2.93 0.47 restraint successfully read: 734 reading restraint 735 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HA )) ((resid 75 and name HN )) 4.44 2.64 0.44 restraint successfully read: 735 reading restraint 736 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HN )) ((resid 77 and name HN )) 4.95 3.15 0.49 restraint successfully read: 736 reading restraint 737 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HA )) ((resid 76 and name HN )) 4.94 3.14 0.49 restraint successfully read: 737 reading restraint 738 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HA )) ((resid 76 and name HN )) 4.12 2.32 0.41 restraint successfully read: 738 reading restraint 739 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HN )) ((resid 78 and name HN )) 4.19 2.39 0.42 restraint successfully read: 739 reading restraint 740 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HN )) 4.25 2.45 0.43 restraint successfully read: 740 reading restraint 741 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HA )) ((resid 77 and name HN )) 4.80 3.00 0.48 restraint successfully read: 741 reading restraint 742 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HA )) ((resid 78 and name HN )) 4.50 2.70 0.45 restraint successfully read: 742 reading restraint 743 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HA )) ((resid 78 and name HN )) 4.20 2.40 0.42 restraint successfully read: 743 reading restraint 744 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HA )) ((resid 78 and name HN )) 4.47 2.67 0.45 restraint successfully read: 744 reading restraint 745 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HN )) ((resid 80 and name HN )) 4.64 2.84 0.46 restraint successfully read: 745 reading restraint 746 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HN )) ((resid 79 and name HN )) 4.76 2.96 0.48 restraint successfully read: 746 reading restraint 747 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HA )) ((resid 79 and name HN )) 4.00 2.20 0.40 restraint successfully read: 747 reading restraint 748 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HA )) ((resid 79 and name HN )) 5.00 3.20 0.50 restraint successfully read: 748 reading restraint 749 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HN )) ((resid 81 and name HN )) 4.81 3.01 0.48 restraint successfully read: 749 reading restraint 750 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HA )) ((resid 80 and name HN )) 4.95 3.15 0.49 restraint successfully read: 750 reading restraint 751 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HA )) ((resid 80 and name HN )) 3.89 2.09 0.39 restraint successfully read: 751 reading restraint 752 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HN )) ((resid 82 and name HN )) 4.27 2.47 0.43 restraint successfully read: 752 reading restraint 753 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HA )) ((resid 81 and name HN )) 5.47 3.67 0.55 restraint successfully read: 753 reading restraint 754 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 82 and name HA )) 6.17 4.37 0.62 restraint successfully read: 754 reading restraint 755 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HA )) ((resid 81 and name HN )) 4.99 3.19 0.50 restraint successfully read: 755 reading restraint 756 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HA )) ((resid 82 and name HN )) 4.65 2.85 0.47 restraint successfully read: 756 reading restraint 757 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 83 and name HN )) 4.99 3.19 0.50 restraint successfully read: 757 reading restraint 758 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 83 and name HN )) 4.22 2.42 0.42 restraint successfully read: 758 reading restraint 759 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HN )) ((resid 85 and name HN )) 5.17 3.37 0.52 restraint successfully read: 759 reading restraint 760 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HA )) ((resid 84 and name HN )) 5.31 3.51 0.53 restraint successfully read: 760 reading restraint 761 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HN )) ((resid 84 and name HN )) 4.41 2.61 0.44 restraint successfully read: 761 reading restraint 762 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 84 and name HN )) 4.17 2.37 0.42 restraint successfully read: 762 reading restraint 763 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HN )) ((resid 88 and name HN )) 5.98 4.18 0.60 restraint successfully read: 763 reading restraint 764 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HA )) ((resid 85 and name HN )) 4.25 2.45 0.43 restraint successfully read: 764 reading restraint 765 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 85 and name HN )) 4.68 2.88 0.47 restraint successfully read: 765 reading restraint 766 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 86 and name HN )) 4.75 2.95 0.47 restraint successfully read: 766 reading restraint 767 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HN )) ((resid 86 and name HN )) 4.21 2.41 0.42 restraint successfully read: 767 reading restraint 768 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HA )) ((resid 86 and name HN )) 4.61 2.81 0.46 restraint successfully read: 768 reading restraint 769 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HA )) ((resid 86 and name HN )) 4.79 2.99 0.48 restraint successfully read: 769 reading restraint 770 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 86 and name HN )) ((resid 88 and name HN )) 4.62 2.82 0.46 restraint successfully read: 770 reading restraint 771 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HA )) ((resid 87 and name HN )) 5.25 3.45 0.53 restraint successfully read: 771 reading restraint 772 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HN )) ((resid 87 and name HN )) 4.84 3.04 0.48 restraint successfully read: 772 reading restraint 773 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 87 and name HN )) 4.17 2.37 0.42 restraint successfully read: 773 reading restraint 774 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HN )) ((resid 89 and name HN )) 4.72 2.92 0.47 restraint successfully read: 774 reading restraint 775 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HA )) ((resid 88 and name HN )) 4.13 2.33 0.41 restraint successfully read: 775 reading restraint 776 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 88 and name HN )) 4.61 2.81 0.46 restraint successfully read: 776 reading restraint 777 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 89 and name HN )) 4.06 2.26 0.41 restraint successfully read: 777 reading restraint 778 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HA )) ((resid 89 and name HN )) 4.74 2.94 0.47 restraint successfully read: 778 reading restraint 779 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HN )) ((resid 90 and name HN )) 4.92 3.12 0.49 restraint successfully read: 779 reading restraint 780 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 90 and name HN )) ((resid 90 and name HB2 )) 3.26 1.46 0.33 restraint successfully read: 780 reading restraint 781 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HN )) ((resid 101 and name HN )) 4.63 2.83 0.46 restraint successfully read: 781 reading restraint 782 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HA )) ((resid 100 and name HN )) 4.83 3.03 0.48 restraint successfully read: 782 reading restraint 783 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HN )) ((resid 100 and name HN )) 5.57 3.77 0.56 restraint successfully read: 783 reading restraint 784 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HA )) ((resid 101 and name HN )) 4.45 2.65 0.44 restraint successfully read: 784 reading restraint 785 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HN )) ((resid 103 and name HN )) 4.96 3.16 0.50 restraint successfully read: 785 reading restraint 786 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HA )) ((resid 102 and name HN )) 6.20 4.40 0.62 restraint successfully read: 786 reading restraint 787 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HN )) ((resid 102 and name HN )) 4.84 3.04 0.48 restraint successfully read: 787 reading restraint 788 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HA )) ((resid 103 and name HN )) 5.27 3.47 0.53 restraint successfully read: 788 reading restraint 789 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HA )) ((resid 103 and name HN )) 4.33 2.53 0.43 restraint successfully read: 789 reading restraint 790 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HA )) ((resid 103 and name HN )) 3.66 1.86 0.37 restraint successfully read: 790 reading restraint 791 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HN )) ((resid 109 and name HN )) 5.17 3.37 0.52 restraint successfully read: 791 reading restraint 792 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HN )) ((resid 110 and name HN )) 4.85 3.05 0.48 restraint successfully read: 792 reading restraint 793 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HA )) ((resid 109 and name HN )) 4.40 2.60 0.44 restraint successfully read: 793 reading restraint 794 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 111 and name HN )) 4.64 2.84 0.46 restraint successfully read: 794 reading restraint 795 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HA )) ((resid 110 and name HN )) 4.64 2.84 0.46 restraint successfully read: 795 reading restraint 796 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HA )) ((resid 110 and name HN )) 3.88 2.08 0.39 restraint successfully read: 796 reading restraint 797 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HA )) ((resid 111 and name HN )) 4.46 2.66 0.45 restraint successfully read: 797 reading restraint 798 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HA )) ((resid 111 and name HN )) 4.60 2.80 0.46 restraint successfully read: 798 reading restraint 799 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HN )) ((resid 113 and name HN )) 4.27 2.47 0.43 restraint successfully read: 799 reading restraint 800 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HA )) ((resid 112 and name HN )) 4.99 3.19 0.50 restraint successfully read: 800 reading restraint 801 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HN )) ((resid 112 and name HN )) 4.37 2.57 0.44 restraint successfully read: 801 reading restraint 802 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HA )) ((resid 112 and name HN )) 4.03 2.23 0.40 restraint successfully read: 802 reading restraint 803 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HA )) ((resid 113 and name HN )) 4.15 2.35 0.42 restraint successfully read: 803 reading restraint 804 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HN )) ((resid 76 and name HN )) 4.82 3.02 0.48 restraint successfully read: 804 reading restraint 805 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HA )) ((resid 114 and name HN )) 4.71 2.91 0.47 restraint successfully read: 805 reading restraint 806 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HA )) ((resid 114 and name HN )) 3.89 2.09 0.39 restraint successfully read: 806 reading restraint 807 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HA )) ((resid 115 and name HN )) 5.55 3.75 0.56 restraint successfully read: 807 reading restraint 808 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HN )) ((resid 115 and name HN )) 4.76 2.96 0.48 restraint successfully read: 808 reading restraint 809 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HA )) ((resid 115 and name HN )) 4.22 2.42 0.42 restraint successfully read: 809 reading restraint 810 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HN )) ((resid 117 and name HN )) 4.98 3.18 0.50 restraint successfully read: 810 reading restraint 811 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HA )) ((resid 116 and name HN )) 4.49 2.69 0.45 restraint successfully read: 811 reading restraint 812 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HA )) ((resid 116 and name HN )) 3.97 2.17 0.40 restraint successfully read: 812 reading restraint 813 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HA )) ((resid 116 and name HN )) 4.92 3.12 0.49 restraint successfully read: 813 reading restraint 814 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HA )) ((resid 117 and name HN )) 5.37 3.57 0.54 restraint successfully read: 814 reading restraint 815 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HA )) ((resid 117 and name HN )) 3.93 2.13 0.39 restraint successfully read: 815 reading restraint 816 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HA )) ((resid 117 and name HN )) 4.74 2.94 0.47 restraint successfully read: 816 reading restraint 817 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HN )) ((resid 119 and name HN )) 4.90 3.10 0.49 restraint successfully read: 817 reading restraint 818 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 118 and name HN )) 4.68 2.88 0.47 restraint successfully read: 818 reading restraint 819 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HN )) ((resid 118 and name HN )) 4.60 2.80 0.46 restraint successfully read: 819 reading restraint 820 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HA )) ((resid 118 and name HN )) 4.01 2.21 0.40 restraint successfully read: 820 reading restraint 821 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HA )) ((resid 118 and name HN )) 4.50 2.70 0.45 restraint successfully read: 821 reading restraint 822 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HN )) ((resid 118 and name HN )) 3.64 1.84 0.36 restraint successfully read: 822 reading restraint 823 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HA )) ((resid 119 and name HN )) 5.03 3.23 0.50 restraint successfully read: 823 reading restraint 824 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 120 and name HN )) 3.28 1.48 0.33 restraint successfully read: 824 reading restraint 825 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HA )) ((resid 119 and name HN )) 4.63 2.83 0.46 restraint successfully read: 825 reading restraint 826 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 121 and name HN )) 4.05 2.25 0.41 restraint successfully read: 826 reading restraint 827 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HN )) ((resid 120 and name HN )) 4.39 2.59 0.44 restraint successfully read: 827 reading restraint 828 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HA )) ((resid 120 and name HN )) 4.37 2.57 0.44 restraint successfully read: 828 reading restraint 829 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 120 and name HN )) 4.04 2.24 0.40 restraint successfully read: 829 reading restraint 830 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HN )) ((resid 122 and name HN )) 4.12 2.32 0.41 restraint successfully read: 830 reading restraint 831 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HA )) ((resid 121 and name HN )) 4.71 2.91 0.47 restraint successfully read: 831 reading restraint 832 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HN )) ((resid 123 and name HN )) 5.18 3.38 0.52 restraint successfully read: 832 reading restraint 833 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HA )) ((resid 122 and name HN )) 4.33 2.53 0.43 restraint successfully read: 833 reading restraint 834 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HA )) ((resid 122 and name HN )) 5.01 3.21 0.50 restraint successfully read: 834 reading restraint 835 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HA )) ((resid 123 and name HN )) 4.30 2.50 0.43 restraint successfully read: 835 reading restraint 836 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HA )) ((resid 123 and name HN )) 4.35 2.55 0.44 restraint successfully read: 836 reading restraint 837 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HA )) ((resid 123 and name HN )) 4.98 3.18 0.50 restraint successfully read: 837 reading restraint 838 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HN )) ((resid 111 and name HD2* )) 4.13 2.33 0.41 restraint successfully read: 838 reading restraint 839 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HN )) ((resid 41 and name HD1* )) 4.96 3.16 0.50 restraint successfully read: 839 reading restraint 840 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HN )) ((resid 115 and name HG2* )) 5.59 3.79 0.56 restraint successfully read: 840 reading restraint 841 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HN )) ((resid 15 and name HB2 )) 4.91 3.11 0.49 restraint successfully read: 841 reading restraint 842 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HN )) ((resid 37 and name HG2 )) 6.20 4.40 0.62 restraint successfully read: 842 reading restraint 843 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HN )) ((resid 38 and name HG2 )) 6.20 4.40 0.62 restraint successfully read: 843 reading restraint 844 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HN )) ((resid 18 and name HG2* )) 4.24 2.44 0.42 restraint successfully read: 844 reading restraint 845 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 17 and name HN )) 4.58 2.78 0.46 restraint successfully read: 845 reading restraint 846 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HN )) ((resid 41 and name HD1* )) 3.75 1.95 0.38 restraint successfully read: 846 reading restraint 847 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HN )) ((resid 21 and name HG )) 5.39 3.59 0.54 restraint successfully read: 847 reading restraint 848 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HN )) ((resid 21 and name HG )) 4.79 2.99 0.48 restraint successfully read: 848 reading restraint 849 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE1 )) ((resid 58 and name HD1* )) 4.94 3.14 0.49 restraint successfully read: 849 reading restraint 850 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE1 )) ((resid 24 and name HD2* )) 3.97 2.17 0.40 restraint successfully read: 850 reading restraint 851 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE1 )) ((resid 24 and name HD1* )) 3.85 2.05 0.38 restraint successfully read: 851 reading restraint 852 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HN )) ((resid 27 and name HD2* )) 4.58 2.78 0.46 restraint successfully read: 852 reading restraint 853 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 27 and name HB1 )) 4.94 3.14 0.49 restraint successfully read: 853 reading restraint 854 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HG2* )) ((resid 22 and name HN )) 4.98 3.18 0.50 restraint successfully read: 854 reading restraint 855 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HN )) ((resid 26 and name HN )) 4.19 2.39 0.42 restraint successfully read: 855 reading restraint 856 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HN )) ((resid 25 and name HN )) 4.74 2.94 0.47 restraint successfully read: 856 reading restraint 857 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 25 and name HN )) 4.50 2.70 0.45 restraint successfully read: 857 reading restraint 858 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 25 and name HN )) ((resid 26 and name HG2* )) 3.77 1.97 0.38 restraint successfully read: 858 reading restraint 859 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HA )) ((resid 25 and name HN )) 3.85 2.05 0.38 restraint successfully read: 859 reading restraint 860 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 26 and name HN )) 5.34 3.54 0.53 restraint successfully read: 860 reading restraint 861 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD1* )) ((resid 26 and name HN )) 4.94 3.14 0.49 restraint successfully read: 861 reading restraint 862 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 26 and name HN )) 5.14 3.34 0.51 restraint successfully read: 862 reading restraint 863 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB1 )) ((resid 26 and name HN )) 4.69 2.89 0.47 restraint successfully read: 863 reading restraint 864 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB1 )) ((resid 26 and name HN )) 4.62 2.82 0.46 restraint successfully read: 864 reading restraint 865 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HN )) ((resid 27 and name HB1 )) 4.73 2.93 0.47 restraint successfully read: 865 reading restraint 866 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB2 )) ((resid 26 and name HN )) 4.62 2.82 0.46 restraint successfully read: 866 reading restraint 867 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 26 and name HN )) 4.74 2.94 0.47 restraint successfully read: 867 reading restraint 868 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 27 and name HN )) 4.75 2.95 0.47 restraint successfully read: 868 reading restraint 869 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB2 )) ((resid 27 and name HN )) 4.83 3.03 0.48 restraint successfully read: 869 reading restraint 870 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 27 and name HN )) 4.81 3.01 0.48 restraint successfully read: 870 reading restraint 871 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 25 and name HA2 )) ((resid 27 and name HN )) 4.63 2.83 0.46 restraint successfully read: 871 reading restraint 872 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 25 and name HN )) ((resid 27 and name HN )) 4.04 2.24 0.40 restraint successfully read: 872 reading restraint 873 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 27 and name HN )) 4.82 3.02 0.48 restraint successfully read: 873 reading restraint 874 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HN )) ((resid 50 and name HG1* )) 5.04 3.24 0.50 restraint successfully read: 874 reading restraint 875 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HN )) ((resid 50 and name HG2* )) 4.47 2.67 0.45 restraint successfully read: 875 reading restraint 876 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 29 and name HN )) 3.70 1.90 0.37 restraint successfully read: 876 reading restraint 877 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG12 )) ((resid 29 and name HN )) 4.67 2.87 0.47 restraint successfully read: 877 reading restraint 878 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB2 )) ((resid 32 and name HN )) 3.51 1.71 0.35 restraint successfully read: 878 reading restraint 879 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HN )) ((resid 33 and name HA )) 5.17 3.37 0.52 restraint successfully read: 879 reading restraint 880 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 36 and name HN )) 4.46 2.66 0.45 restraint successfully read: 880 reading restraint 881 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 38 and name HN )) 3.92 2.12 0.39 restraint successfully read: 881 reading restraint 882 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HA )) ((resid 38 and name HN )) 4.49 2.69 0.45 restraint successfully read: 882 reading restraint 883 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 39 and name HN )) 5.26 3.46 0.53 restraint successfully read: 883 reading restraint 884 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HN )) ((resid 42 and name HB1 )) 5.63 3.83 0.56 restraint successfully read: 884 reading restraint 885 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HN )) ((resid 41 and name HB2 )) 4.99 3.19 0.50 restraint successfully read: 885 reading restraint 886 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HB1 )) ((resid 40 and name HN )) 5.65 3.85 0.56 restraint successfully read: 886 reading restraint 887 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HN )) ((resid 107 and name HZ )) 4.84 3.04 0.48 restraint successfully read: 887 reading restraint 888 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE21 )) ((resid 102 and name HD* )) 5.30 3.50 0.53 restraint successfully read: 888 reading restraint 889 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE21 )) ((resid 43 and name HN )) 5.39 3.59 0.54 restraint successfully read: 889 reading restraint 890 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE22 )) ((resid 43 and name HN )) 5.31 3.51 0.53 restraint successfully read: 890 reading restraint 891 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HN )) ((resid 43 and name HB* )) 4.68 2.88 0.47 restraint successfully read: 891 reading restraint 892 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE21 )) ((resid 46 and name HG1 )) 4.91 3.11 0.49 restraint successfully read: 892 reading restraint 893 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE21 )) ((resid 46 and name HD2 )) 4.89 3.09 0.49 restraint successfully read: 893 reading restraint 894 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE22 )) ((resid 46 and name HG1 )) 5.00 3.20 0.50 restraint successfully read: 894 reading restraint 895 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE22 )) ((resid 46 and name HD2 )) 4.75 2.95 0.47 restraint successfully read: 895 reading restraint 896 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE22 )) ((resid 46 and name HB2 )) 5.33 3.53 0.53 restraint successfully read: 896 reading restraint 897 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE21 )) ((resid 104 and name HA1 )) 5.33 3.53 0.53 restraint successfully read: 897 reading restraint 898 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HN )) ((resid 46 and name HN )) 4.66 2.86 0.47 restraint successfully read: 898 reading restraint 899 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HN )) ((resid 45 and name HG )) 4.45 2.65 0.44 restraint successfully read: 899 reading restraint 900 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HN )) ((resid 45 and name HB2 )) 5.18 3.38 0.52 restraint successfully read: 900 reading restraint 901 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB1 )) ((resid 44 and name HN )) 5.75 3.95 0.57 restraint successfully read: 901 reading restraint 902 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB1 )) ((resid 44 and name HN )) 6.01 4.21 0.60 restraint successfully read: 902 reading restraint 903 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 101 and name HD1* )) 4.28 2.48 0.43 restraint successfully read: 903 reading restraint 904 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HB* )) ((resid 45 and name HN )) 4.54 2.74 0.45 restraint successfully read: 904 reading restraint 905 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HN )) ((resid 101 and name HD1* )) 4.16 2.36 0.42 restraint successfully read: 905 reading restraint 906 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HA )) ((resid 46 and name HN )) 4.17 2.37 0.42 restraint successfully read: 906 reading restraint 907 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HA )) ((resid 46 and name HN )) 4.58 2.78 0.46 restraint successfully read: 907 reading restraint 908 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HN )) ((resid 49 and name HG2* )) 5.11 3.31 0.51 restraint successfully read: 908 reading restraint 909 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HN )) ((resid 49 and name HB )) 5.35 3.55 0.54 restraint successfully read: 909 reading restraint 910 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HN )) ((resid 80 and name HG11 )) 5.77 3.97 0.58 restraint successfully read: 910 reading restraint 911 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HN )) ((resid 101 and name HD2* )) 4.83 3.03 0.48 restraint successfully read: 911 reading restraint 912 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HN )) ((resid 49 and name HG2* )) 4.78 2.98 0.48 restraint successfully read: 912 reading restraint 913 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HN )) ((resid 80 and name HG12 )) 5.33 3.53 0.53 restraint successfully read: 913 reading restraint 914 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HN )) ((resid 51 and name HD1* )) 4.73 2.93 0.47 restraint successfully read: 914 reading restraint 915 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HN )) ((resid 49 and name HN )) 4.75 2.95 0.47 restraint successfully read: 915 reading restraint 916 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HN )) ((resid 79 and name HD21 )) 4.80 3.00 0.48 restraint successfully read: 916 reading restraint 917 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HN )) ((resid 66 and name HG2* )) 4.49 2.69 0.45 restraint successfully read: 917 reading restraint 918 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HN )) ((resid 63 and name HD1* )) 4.94 3.14 0.49 restraint successfully read: 918 reading restraint 919 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HN )) ((resid 52 and name HG )) 3.75 1.95 0.38 restraint successfully read: 919 reading restraint 920 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HG2* )) ((resid 53 and name HN )) 5.97 4.17 0.60 restraint successfully read: 920 reading restraint 921 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 63 and name HG2* )) 5.29 3.49 0.53 restraint successfully read: 921 reading restraint 922 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 53 and name HN )) 4.86 3.06 0.49 restraint successfully read: 922 reading restraint 923 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 54 and name HN )) 3.68 1.88 0.37 restraint successfully read: 923 reading restraint 924 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HN )) ((resid 83 and name HD* )) 4.32 2.52 0.43 restraint successfully read: 924 reading restraint 925 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 55 and name HN )) 4.98 3.18 0.50 restraint successfully read: 925 reading restraint 926 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HN )) ((resid 63 and name HG11 )) 4.42 2.62 0.44 restraint successfully read: 926 reading restraint 927 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HN )) ((resid 63 and name HG2* )) 5.88 4.08 0.59 restraint successfully read: 927 reading restraint 928 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HN )) ((resid 58 and name HD2* )) 5.05 3.25 0.51 restraint successfully read: 928 reading restraint 929 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HN )) 4.22 2.42 0.42 restraint successfully read: 929 reading restraint 930 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HN )) ((resid 59 and name HN )) 4.81 3.01 0.48 restraint successfully read: 930 reading restraint 931 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HN )) ((resid 59 and name HD1* )) 6.20 4.40 0.62 restraint successfully read: 931 reading restraint 932 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HN )) ((resid 59 and name HD2* )) 6.20 4.40 0.62 restraint successfully read: 932 reading restraint 933 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 58 and name HN )) 4.65 2.85 0.47 restraint successfully read: 933 reading restraint 934 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 58 and name HN )) 4.49 2.69 0.45 restraint successfully read: 934 reading restraint 935 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HA )) ((resid 58 and name HN )) 4.88 3.08 0.49 restraint successfully read: 935 reading restraint 936 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 59 and name HN )) 4.18 2.38 0.42 restraint successfully read: 936 reading restraint 937 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 59 and name HN )) 4.31 2.51 0.43 restraint successfully read: 937 reading restraint 938 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HN )) ((resid 60 and name HD2 )) 4.42 2.62 0.44 restraint successfully read: 938 reading restraint 939 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HN )) ((resid 60 and name HD1 )) 4.42 2.62 0.44 restraint successfully read: 939 reading restraint 940 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HN )) ((resid 59 and name HN )) 4.70 2.90 0.47 restraint successfully read: 940 reading restraint 941 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 62 and name HN )) 5.71 3.91 0.57 restraint successfully read: 941 reading restraint 942 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 62 and name HN )) 6.20 4.40 0.62 restraint successfully read: 942 reading restraint 943 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HN )) ((resid 63 and name HD1* )) 4.91 3.11 0.49 restraint successfully read: 943 reading restraint 944 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB2 )) ((resid 62 and name HN )) 5.23 3.43 0.52 restraint successfully read: 944 reading restraint 945 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HN )) ((resid 63 and name HG12 )) 4.74 2.94 0.47 restraint successfully read: 945 reading restraint 946 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HN )) ((resid 63 and name HB )) 5.04 3.24 0.50 restraint successfully read: 946 reading restraint 947 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 60 and name HA )) ((resid 62 and name HN )) 3.98 2.18 0.40 restraint successfully read: 947 reading restraint 948 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 61 and name HN )) ((resid 63 and name HN )) 4.64 2.84 0.46 restraint successfully read: 948 reading restraint 949 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HN )) ((resid 82 and name HG2 )) 5.16 3.36 0.52 restraint successfully read: 949 reading restraint 950 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HN )) ((resid 82 and name HG1 )) 5.16 3.36 0.52 restraint successfully read: 950 reading restraint 951 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HN )) ((resid 65 and name HN )) 6.20 4.40 0.62 restraint successfully read: 951 reading restraint 952 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HN )) ((resid 82 and name HG1 )) 4.73 2.93 0.47 restraint successfully read: 952 reading restraint 953 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HN )) ((resid 82 and name HG2 )) 4.73 2.93 0.47 restraint successfully read: 953 reading restraint 954 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 65 and name HN )) 3.13 1.33 0.31 restraint successfully read: 954 reading restraint 955 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HA )) ((resid 65 and name HN )) 3.97 2.17 0.40 restraint successfully read: 955 reading restraint 956 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HN )) ((resid 79 and name HD21 )) 5.19 3.39 0.52 restraint successfully read: 956 reading restraint 957 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HN )) ((resid 79 and name HD22 )) 4.06 2.26 0.41 restraint successfully read: 957 reading restraint 958 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 67 and name HN )) 4.74 2.94 0.47 restraint successfully read: 958 reading restraint 959 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HN )) ((resid 68 and name HD2 )) 5.28 3.48 0.53 restraint successfully read: 959 reading restraint 960 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HN )) ((resid 68 and name HD1 )) 5.48 3.68 0.55 restraint successfully read: 960 reading restraint 961 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 69 and name HN )) 4.61 2.81 0.46 restraint successfully read: 961 reading restraint 962 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 69 and name HN )) 5.34 3.54 0.53 restraint successfully read: 962 reading restraint 963 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB1 )) ((resid 69 and name HN )) 4.38 2.58 0.44 restraint successfully read: 963 reading restraint 964 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HN )) ((resid 70 and name HD2 )) 3.96 2.16 0.40 restraint successfully read: 964 reading restraint 965 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HN )) ((resid 70 and name HD1 )) 3.83 2.03 0.38 restraint successfully read: 965 reading restraint 966 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 75 and name HB1 )) 4.42 2.62 0.44 restraint successfully read: 966 reading restraint 967 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB1 )) ((resid 71 and name HN )) 5.44 3.64 0.54 restraint successfully read: 967 reading restraint 968 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 72 and name HN )) ((resid 75 and name HB1 )) 4.15 2.35 0.42 restraint successfully read: 968 reading restraint 969 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 72 and name HN )) ((resid 75 and name HA )) 5.79 3.99 0.58 restraint successfully read: 969 reading restraint 970 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HN )) ((resid 77 and name HD1* )) 4.64 2.84 0.46 restraint successfully read: 970 reading restraint 971 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB1 )) ((resid 75 and name HN )) 5.21 3.41 0.52 restraint successfully read: 971 reading restraint 972 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB2 )) ((resid 75 and name HN )) 5.13 3.33 0.51 restraint successfully read: 972 reading restraint 973 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB1 )) ((resid 76 and name HN )) 4.58 2.78 0.46 restraint successfully read: 973 reading restraint 974 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB2 )) ((resid 76 and name HN )) 4.70 2.90 0.47 restraint successfully read: 974 reading restraint 975 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HN )) ((resid 77 and name HG )) 4.86 3.06 0.49 restraint successfully read: 975 reading restraint 976 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HN )) ((resid 77 and name HD1* )) 6.20 4.40 0.62 restraint successfully read: 976 reading restraint 977 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HN )) ((resid 102 and name HE* )) 5.33 3.53 0.53 restraint successfully read: 977 reading restraint 978 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HG2 )) ((resid 77 and name HN )) 6.20 4.40 0.62 restraint successfully read: 978 reading restraint 979 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HG1 )) ((resid 77 and name HN )) 6.20 4.40 0.62 restraint successfully read: 979 reading restraint 980 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HN )) ((resid 80 and name HG11 )) 5.18 3.38 0.52 restraint successfully read: 980 reading restraint 981 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HN )) ((resid 80 and name HB )) 5.21 3.41 0.52 restraint successfully read: 981 reading restraint 982 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HN )) ((resid 80 and name HD1* )) 5.31 3.51 0.53 restraint successfully read: 982 reading restraint 983 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 79 and name HN )) 5.68 3.88 0.57 restraint successfully read: 983 reading restraint 984 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 79 and name HN )) 4.39 2.59 0.44 restraint successfully read: 984 reading restraint 985 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HE* )) ((resid 79 and name HN )) 5.30 3.50 0.53 restraint successfully read: 985 reading restraint 986 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 79 and name HD21 )) 3.78 1.98 0.38 restraint successfully read: 986 reading restraint 987 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HD1 )) ((resid 79 and name HD21 )) 5.06 3.26 0.51 restraint successfully read: 987 reading restraint 988 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 79 and name HD21 )) 5.16 3.36 0.52 restraint successfully read: 988 reading restraint 989 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 79 and name HD22 )) 5.19 3.39 0.52 restraint successfully read: 989 reading restraint 990 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD1* )) ((resid 80 and name HN )) 4.72 2.92 0.47 restraint successfully read: 990 reading restraint 991 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HN )) ((resid 98 and name HB* )) 4.71 2.91 0.47 restraint successfully read: 991 reading restraint 992 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 80 and name HN )) 4.53 2.73 0.45 restraint successfully read: 992 reading restraint 993 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 84 and name HD1* )) 5.03 3.23 0.50 restraint successfully read: 993 reading restraint 994 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 98 and name HB* )) 4.58 2.78 0.46 restraint successfully read: 994 reading restraint 995 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HA )) ((resid 81 and name HN )) 4.49 2.69 0.45 restraint successfully read: 995 reading restraint 996 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 82 and name HN )) 5.80 4.00 0.58 restraint successfully read: 996 reading restraint 997 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HN )) ((resid 84 and name HD1* )) 6.06 4.26 0.61 restraint successfully read: 997 reading restraint 998 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 82 and name HN )) 5.75 3.95 0.57 restraint successfully read: 998 reading restraint 999 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HN )) ((resid 84 and name HG )) 4.55 2.75 0.46 restraint successfully read: 999 reading restraint 1000 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 83 and name HN )) 4.89 3.09 0.49 restraint successfully read: 1000 reading restraint 1001 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 83 and name HN )) 4.24 2.44 0.42 restraint successfully read: 1001 reading restraint 1002 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 83 and name HN )) 5.70 3.90 0.57 restraint successfully read: 1002 reading restraint 1003 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HN )) ((resid 84 and name HD1* )) 5.97 4.17 0.60 restraint successfully read: 1003 reading restraint 1004 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 83 and name HN )) 6.17 4.37 0.62 restraint successfully read: 1004 reading restraint 1005 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HN )) ((resid 84 and name HD2* )) 6.20 4.40 0.62 restraint successfully read: 1005 reading restraint 1006 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HG )) ((resid 83 and name HN )) 4.85 3.05 0.48 restraint successfully read: 1006 reading restraint 1007 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 86 and name HN )) ((resid 89 and name HB* )) 4.67 2.87 0.47 restraint successfully read: 1007 reading restraint 1008 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 86 and name HN )) 4.38 2.58 0.44 restraint successfully read: 1008 reading restraint 1009 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 86 and name HN )) 5.12 3.32 0.51 restraint successfully read: 1009 reading restraint 1010 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 86 and name HN )) 4.00 2.20 0.40 restraint successfully read: 1010 reading restraint 1011 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 86 and name HN )) ((resid 89 and name HN )) 4.82 3.02 0.48 restraint successfully read: 1011 reading restraint 1012 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HD* )) ((resid 87 and name HN )) 5.08 3.28 0.51 restraint successfully read: 1012 reading restraint 1013 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HN )) ((resid 89 and name HB* )) 4.80 3.00 0.48 restraint successfully read: 1013 reading restraint 1014 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HN )) ((resid 87 and name HG )) 3.64 1.84 0.36 restraint successfully read: 1014 reading restraint 1015 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 87 and name HN )) 4.72 2.92 0.47 restraint successfully read: 1015 reading restraint 1016 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 87 and name HN )) 4.06 2.26 0.41 restraint successfully read: 1016 reading restraint 1017 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 87 and name HN )) 3.65 1.85 0.37 restraint successfully read: 1017 reading restraint 1018 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 87 and name HN )) 5.71 3.91 0.57 restraint successfully read: 1018 reading restraint 1019 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HN )) ((resid 91 and name HD1* )) 5.58 3.78 0.56 restraint successfully read: 1019 reading restraint 1020 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HN )) ((resid 93 and name HD2* )) 5.96 4.16 0.60 restraint successfully read: 1020 reading restraint 1021 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HN )) ((resid 93 and name HN )) 5.30 3.50 0.53 restraint successfully read: 1021 reading restraint 1022 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HN )) ((resid 89 and name HB* )) 4.07 2.27 0.41 restraint successfully read: 1022 reading restraint 1023 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HB1 )) ((resid 88 and name HN )) 5.63 3.83 0.56 restraint successfully read: 1023 reading restraint 1024 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HG )) ((resid 88 and name HN )) 6.07 4.27 0.61 restraint successfully read: 1024 reading restraint 1025 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HN )) ((resid 95 and name HG2* )) 4.44 2.64 0.44 restraint successfully read: 1025 reading restraint 1026 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 88 and name HN )) 5.05 3.25 0.51 restraint successfully read: 1026 reading restraint 1027 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HN )) ((resid 93 and name HD2* )) 5.06 3.26 0.51 restraint successfully read: 1027 reading restraint 1028 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HN )) ((resid 115 and name HG2* )) 4.17 2.37 0.42 restraint successfully read: 1028 reading restraint 1029 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 114 and name HN )) 4.88 3.08 0.49 restraint successfully read: 1029 reading restraint 1030 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 90 and name HN )) 4.81 3.01 0.48 restraint successfully read: 1030 reading restraint 1031 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 90 and name HN )) 4.16 2.36 0.42 restraint successfully read: 1031 reading restraint 1032 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 90 and name HN )) ((resid 91 and name HD1* )) 5.45 3.65 0.55 restraint successfully read: 1032 reading restraint 1033 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 90 and name HN )) ((resid 91 and name HB2 )) 4.78 2.98 0.48 restraint successfully read: 1033 reading restraint 1034 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HN )) ((resid 93 and name HN )) 4.73 2.93 0.47 restraint successfully read: 1034 reading restraint 1035 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HN )) ((resid 92 and name HA )) 5.03 3.23 0.50 restraint successfully read: 1035 reading restraint 1036 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB2 )) ((resid 93 and name HN )) 4.21 2.41 0.42 restraint successfully read: 1036 reading restraint 1037 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 93 and name HN )) 4.86 3.06 0.49 restraint successfully read: 1037 reading restraint 1038 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HA )) ((resid 93 and name HN )) 4.77 2.97 0.48 restraint successfully read: 1038 reading restraint 1039 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HN )) ((resid 95 and name HG2* )) 4.65 2.85 0.47 restraint successfully read: 1039 reading restraint 1040 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HN )) ((resid 116 and name HG2* )) 4.53 2.73 0.45 restraint successfully read: 1040 reading restraint 1041 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 95 and name HN )) 5.28 3.48 0.53 restraint successfully read: 1041 reading restraint 1042 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 96 and name HN )) 4.13 2.33 0.41 restraint successfully read: 1042 reading restraint 1043 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 96 and name HN )) 3.12 1.32 0.31 restraint successfully read: 1043 reading restraint 1044 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HG )) ((resid 96 and name HN )) 4.87 3.07 0.49 restraint successfully read: 1044 reading restraint 1045 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HN )) ((resid 113 and name HB1 )) 5.73 3.93 0.57 restraint successfully read: 1045 reading restraint 1046 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HN )) ((resid 113 and name HB2 )) 4.60 2.80 0.46 restraint successfully read: 1046 reading restraint 1047 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HN )) ((resid 100 and name HN )) 4.74 2.94 0.47 restraint successfully read: 1047 reading restraint 1048 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 98 and name HN )) 5.28 3.48 0.53 restraint successfully read: 1048 reading restraint 1049 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 98 and name HN )) 5.91 4.11 0.59 restraint successfully read: 1049 reading restraint 1050 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 98 and name HN )) 4.47 2.67 0.45 restraint successfully read: 1050 reading restraint 1051 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 98 and name HN )) 3.65 1.85 0.37 restraint successfully read: 1051 reading restraint 1052 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 99 and name HN )) 5.71 3.91 0.57 restraint successfully read: 1052 reading restraint 1053 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 99 and name HN )) 6.12 4.32 0.61 restraint successfully read: 1053 reading restraint 1054 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 99 and name HN )) 5.41 3.61 0.54 restraint successfully read: 1054 reading restraint 1055 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 99 and name HN )) 4.54 2.74 0.45 restraint successfully read: 1055 reading restraint 1056 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HB1 )) ((resid 99 and name HN )) 4.82 3.02 0.48 restraint successfully read: 1056 reading restraint 1057 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD1* )) ((resid 99 and name HD21 )) 5.48 3.68 0.55 restraint successfully read: 1057 reading restraint 1058 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 99 and name HD21 )) 4.99 3.19 0.50 restraint successfully read: 1058 reading restraint 1059 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD1* )) ((resid 99 and name HD22 )) 4.62 2.82 0.46 restraint successfully read: 1059 reading restraint 1060 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 99 and name HD22 )) 5.20 3.40 0.52 restraint successfully read: 1060 reading restraint 1061 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 100 and name HN )) 4.98 3.18 0.50 restraint successfully read: 1061 reading restraint 1062 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HB* )) ((resid 100 and name HN )) 5.58 3.78 0.56 restraint successfully read: 1062 reading restraint 1063 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HN )) ((resid 110 and name HG2* )) 4.04 2.24 0.40 restraint successfully read: 1063 reading restraint 1064 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HN )) ((resid 110 and name HG1* )) 5.63 3.83 0.56 restraint successfully read: 1064 reading restraint 1065 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 102 and name HN )) 4.34 2.54 0.43 restraint successfully read: 1065 reading restraint 1066 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HD* )) ((resid 103 and name HE21 )) 3.94 2.14 0.39 restraint successfully read: 1066 reading restraint 1067 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HD* )) ((resid 103 and name HE22 )) 4.78 2.98 0.48 restraint successfully read: 1067 reading restraint 1068 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HN )) ((resid 105 and name HN )) 4.39 2.59 0.44 restraint successfully read: 1068 reading restraint 1069 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 103 and name HN )) 4.79 2.99 0.48 restraint successfully read: 1069 reading restraint 1070 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HN )) ((resid 104 and name HA2 )) 5.18 3.38 0.52 restraint successfully read: 1070 reading restraint 1071 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HN )) ((resid 104 and name HA1 )) 5.18 3.38 0.52 restraint successfully read: 1071 reading restraint 1072 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 103 and name HE21 )) 5.11 3.31 0.51 restraint successfully read: 1072 reading restraint 1073 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HD* )) ((resid 104 and name HN )) 5.62 3.82 0.56 restraint successfully read: 1073 reading restraint 1074 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE21 )) ((resid 104 and name HN )) 5.06 3.26 0.51 restraint successfully read: 1074 reading restraint 1075 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE22 )) ((resid 104 and name HN )) 5.08 3.28 0.51 restraint successfully read: 1075 reading restraint 1076 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HN )) ((resid 104 and name HN )) 5.12 3.32 0.51 restraint successfully read: 1076 reading restraint 1077 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HB2 )) ((resid 105 and name HN )) 4.37 2.57 0.44 restraint successfully read: 1077 reading restraint 1078 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HD21 )) ((resid 109 and name HB2 )) 5.72 3.92 0.57 restraint successfully read: 1078 reading restraint 1079 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HA )) ((resid 107 and name HN )) 5.42 3.62 0.54 restraint successfully read: 1079 reading restraint 1080 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HA )) ((resid 108 and name HN )) 4.15 2.35 0.42 restraint successfully read: 1080 reading restraint 1081 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB1 )) ((resid 109 and name HN )) 4.19 2.39 0.42 restraint successfully read: 1081 reading restraint 1082 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HD* )) ((resid 110 and name HN )) 4.59 2.79 0.46 restraint successfully read: 1082 reading restraint 1083 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HN )) ((resid 111 and name HB2 )) 4.71 2.91 0.47 restraint successfully read: 1083 reading restraint 1084 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HN )) ((resid 115 and name HN )) 4.94 3.14 0.49 restraint successfully read: 1084 reading restraint 1085 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 113 and name HN )) 4.78 2.98 0.48 restraint successfully read: 1085 reading restraint 1086 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HN )) ((resid 114 and name HG )) 4.75 2.95 0.47 restraint successfully read: 1086 reading restraint 1087 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HN )) ((resid 114 and name HD2* )) 4.90 3.10 0.49 restraint successfully read: 1087 reading restraint 1088 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HN )) ((resid 116 and name HA )) 6.20 4.40 0.62 restraint successfully read: 1088 reading restraint 1089 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 115 and name HN )) 5.08 3.28 0.51 restraint successfully read: 1089 reading restraint 1090 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 117 and name HN )) 3.73 1.93 0.37 restraint successfully read: 1090 reading restraint 1091 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 118 and name HN )) 4.50 2.70 0.45 restraint successfully read: 1091 reading restraint 1092 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HG )) ((resid 118 and name HD21 )) 5.48 3.68 0.55 restraint successfully read: 1092 reading restraint 1093 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HD1* )) ((resid 121 and name HN )) 4.56 2.76 0.46 restraint successfully read: 1093 reading restraint 1094 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD1* )) ((resid 122 and name HN )) 5.98 4.18 0.60 restraint successfully read: 1094 reading restraint 1095 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HG1* )) ((resid 122 and name HN )) 6.20 4.40 0.62 restraint successfully read: 1095 reading restraint 1096 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HG2* )) ((resid 122 and name HN )) 4.85 3.05 0.48 restraint successfully read: 1096 reading restraint 1097 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HN )) ((resid 124 and name HG11 )) 4.83 3.03 0.48 restraint successfully read: 1097 reading restraint 1098 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HB* )) ((resid 124 and name HN )) 4.52 2.72 0.45 restraint successfully read: 1098 reading restraint 1099 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HG2* )) ((resid 124 and name HN )) 5.27 3.47 0.53 restraint successfully read: 1099 reading restraint 1100 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HA )) ((resid 124 and name HN )) 4.19 2.39 0.42 restraint successfully read: 1100 reading restraint 1101 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HA )) ((resid 124 and name HN )) 4.33 2.53 0.43 restraint successfully read: 1101 reading restraint 1102 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HA )) ((resid 125 and name HN )) 4.69 2.89 0.47 restraint successfully read: 1102 reading restraint 1103 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HB )) ((resid 126 and name HN )) 4.72 2.92 0.47 restraint successfully read: 1103 reading restraint 1104 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE1 )) ((resid 118 and name HD22 )) 5.20 3.40 0.52 restraint successfully read: 1104 reading restraint 1105 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HA )) ((resid 79 and name HD22 )) 4.80 3.00 0.48 restraint successfully read: 1105 reading restraint 1106 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HN )) ((resid 79 and name HD22 )) 5.32 3.52 0.53 restraint successfully read: 1106 reading restraint 1107 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HN )) ((resid 79 and name HD22 )) 6.07 4.27 0.61 restraint successfully read: 1107 reading restraint 1108 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HB )) ((resid 24 and name HN )) 4.93 3.13 0.49 restraint successfully read: 1108 reading restraint 1109 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HN )) ((resid 51 and name HN )) 5.02 3.22 0.50 restraint successfully read: 1109 reading restraint 1110 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 75 and name HN )) 5.39 3.59 0.54 restraint successfully read: 1110 reading restraint 1111 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE1 )) ((resid 118 and name HD21 )) 5.29 3.49 0.53 restraint successfully read: 1111 reading restraint 1112 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE1 )) ((resid 118 and name HA )) 5.33 3.53 0.53 restraint successfully read: 1112 reading restraint 1113 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HB )) ((resid 54 and name HN )) 4.99 3.19 0.50 restraint successfully read: 1113 reading restraint 1114 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 110 and name HG2* )) 4.11 2.31 0.41 restraint successfully read: 1114 reading restraint 1115 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG1 )) ((resid 18 and name HN )) 4.47 2.67 0.45 restraint successfully read: 1115 reading restraint 1116 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HN )) ((resid 17 and name HG1 )) 3.41 1.61 0.34 restraint successfully read: 1116 reading restraint 1117 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HN )) ((resid 17 and name HG1 )) 5.00 3.20 0.50 restraint successfully read: 1117 reading restraint 1118 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 53 and name HE )) 4.73 2.93 0.47 restraint successfully read: 1118 reading restraint 1119 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HA )) ((resid 57 and name HE )) 5.47 3.67 0.55 restraint successfully read: 1119 reading restraint 1120 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 25 and name HA1 )) ((resid 57 and name HE )) 6.20 4.40 0.62 restraint successfully read: 1120 reading restraint 1121 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HA )) ((resid 104 and name HN )) 4.16 2.36 0.42 restraint successfully read: 1121 reading restraint 1122 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HN )) ((resid 12 and name HN )) 5.52 3.72 0.55 restraint successfully read: 1122 reading restraint 1123 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HN )) ((resid 106 and name HN )) 6.20 4.40 0.62 restraint successfully read: 1123 reading restraint 1124 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 58 and name HN )) 4.04 2.24 0.40 restraint successfully read: 1124 reading restraint 1125 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HN )) ((resid 37 and name HB2 )) 4.86 3.06 0.49 restraint successfully read: 1125 reading restraint 1126 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HA )) ((resid 99 and name HN )) 4.33 2.53 0.43 restraint successfully read: 1126 reading restraint 1127 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HB2 )) ((resid 85 and name HE )) 4.59 2.79 0.46 restraint successfully read: 1127 reading restraint 1128 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HB1 )) ((resid 85 and name HE )) 4.59 2.79 0.46 restraint successfully read: 1128 reading restraint 1129 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HA )) ((resid 69 and name HN )) 4.28 2.48 0.43 restraint successfully read: 1129 reading restraint 1130 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HA )) ((resid 85 and name HE )) 4.91 3.11 0.49 restraint successfully read: 1130 reading restraint 1131 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HA )) ((resid 11 and name HG2 )) 3.92 2.12 0.39 restraint successfully read: 1131 reading restraint 1132 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HA )) ((resid 11 and name HG1 )) 3.92 2.12 0.39 restraint successfully read: 1132 reading restraint 1133 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 15 and name HG1 )) 3.41 1.61 0.34 restraint successfully read: 1133 reading restraint 1134 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HA )) ((resid 16 and name HG2 )) 3.87 2.07 0.39 restraint successfully read: 1134 reading restraint 1135 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HN )) ((resid 16 and name HG2 )) 4.01 2.21 0.40 restraint successfully read: 1135 reading restraint 1136 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HA )) ((resid 16 and name HG1 )) 3.87 2.07 0.39 restraint successfully read: 1136 reading restraint 1137 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 17 and name HG2* )) 3.33 1.53 0.33 restraint successfully read: 1137 reading restraint 1138 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 18 and name HG1* )) 3.31 1.51 0.33 restraint successfully read: 1138 reading restraint 1139 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 18 and name HG2* )) 3.19 1.39 0.32 restraint successfully read: 1139 reading restraint 1140 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HN )) ((resid 19 and name HG2* )) 3.77 1.97 0.38 restraint successfully read: 1140 reading restraint 1141 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HA )) ((resid 19 and name HG2* )) 3.04 1.24 0.30 restraint successfully read: 1141 reading restraint 1142 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HA )) ((resid 20 and name HE1 )) 5.24 3.44 0.52 restraint successfully read: 1142 reading restraint 1143 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 21 and name HG )) 4.21 2.41 0.42 restraint successfully read: 1143 reading restraint 1144 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 26 and name HG2* )) 3.35 1.55 0.34 restraint successfully read: 1144 reading restraint 1145 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 21 and name HD1* )) 4.18 2.38 0.42 restraint successfully read: 1145 reading restraint 1146 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB2 )) ((resid 21 and name HD1* )) 3.21 1.41 0.32 restraint successfully read: 1146 reading restraint 1147 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB1 )) ((resid 21 and name HD1* )) 3.34 1.54 0.33 restraint successfully read: 1147 reading restraint 1148 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HN )) ((resid 21 and name HD2* )) 3.74 1.94 0.37 restraint successfully read: 1148 reading restraint 1149 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 21 and name HD2* )) 3.03 1.23 0.30 restraint successfully read: 1149 reading restraint 1150 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB2 )) ((resid 21 and name HD2* )) 3.68 1.88 0.37 restraint successfully read: 1150 reading restraint 1151 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB1 )) ((resid 21 and name HD2* )) 3.54 1.74 0.35 restraint successfully read: 1151 reading restraint 1152 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 26 and name HG2* )) 3.10 1.30 0.31 restraint successfully read: 1152 reading restraint 1153 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HA )) ((resid 22 and name HG2* )) 3.00 1.20 0.30 restraint successfully read: 1153 reading restraint 1154 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HA )) ((resid 22 and name HG11 )) 3.61 1.81 0.36 restraint successfully read: 1154 reading restraint 1155 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HA )) ((resid 22 and name HG12 )) 3.47 1.67 0.35 restraint successfully read: 1155 reading restraint 1156 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 22 and name HB )) 3.49 1.69 0.35 restraint successfully read: 1156 reading restraint 1157 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 22 and name HG2* )) 3.88 2.08 0.39 restraint successfully read: 1157 reading restraint 1158 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 22 and name HG11 )) 3.33 1.53 0.33 restraint successfully read: 1158 reading restraint 1159 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 22 and name HG12 )) 2.76 0.96 0.28 restraint successfully read: 1159 reading restraint 1160 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 22 and name HD1* )) 3.68 1.88 0.37 restraint successfully read: 1160 reading restraint 1161 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HA )) ((resid 22 and name HD1* )) 3.89 2.09 0.39 restraint successfully read: 1161 reading restraint 1162 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HB )) ((resid 22 and name HD1* )) 3.16 1.36 0.32 restraint successfully read: 1162 reading restraint 1163 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 22 and name HD1* )) 2.68 0.88 0.27 restraint successfully read: 1163 reading restraint 1164 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HA )) ((resid 23 and name HG2* )) 3.33 1.53 0.33 restraint successfully read: 1164 reading restraint 1165 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HA )) ((resid 24 and name HG )) 3.50 1.70 0.35 restraint successfully read: 1165 reading restraint 1166 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HA )) ((resid 24 and name HD2* )) 2.91 1.11 0.29 restraint successfully read: 1166 reading restraint 1167 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HA )) ((resid 24 and name HD1* )) 3.93 2.13 0.39 restraint successfully read: 1167 reading restraint 1168 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB2 )) ((resid 24 and name HD2* )) 3.41 1.61 0.34 restraint successfully read: 1168 reading restraint 1169 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB1 )) ((resid 24 and name HD2* )) 3.41 1.61 0.34 restraint successfully read: 1169 reading restraint 1170 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB2 )) ((resid 24 and name HD1* )) 3.79 1.99 0.38 restraint successfully read: 1170 reading restraint 1171 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB1 )) ((resid 24 and name HD1* )) 3.79 1.99 0.38 restraint successfully read: 1171 reading restraint 1172 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HA )) ((resid 26 and name HG1* )) 2.90 1.10 0.29 restraint successfully read: 1172 reading restraint 1173 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HA )) ((resid 26 and name HG2* )) 3.69 1.89 0.37 restraint successfully read: 1173 reading restraint 1174 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HN )) ((resid 26 and name HG1* )) 3.85 2.05 0.38 restraint successfully read: 1174 reading restraint 1175 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HE )) 4.29 2.49 0.43 restraint successfully read: 1175 reading restraint 1176 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HA )) ((resid 27 and name HG )) 4.24 2.44 0.42 restraint successfully read: 1176 reading restraint 1177 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HA )) ((resid 27 and name HD1* )) 3.20 1.40 0.32 restraint successfully read: 1177 reading restraint 1178 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HB1 )) ((resid 27 and name HD2* )) 3.46 1.66 0.35 restraint successfully read: 1178 reading restraint 1179 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HD1* )) ((resid 107 and name HZ )) 3.77 1.97 0.38 restraint successfully read: 1179 reading restraint 1180 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HB2 )) ((resid 27 and name HD1* )) 2.95 1.15 0.30 restraint successfully read: 1180 reading restraint 1181 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD1* )) ((resid 117 and name HD1* )) 3.12 1.32 0.31 restraint successfully read: 1181 reading restraint 1182 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HN )) ((resid 27 and name HD2* )) 4.79 2.99 0.48 restraint successfully read: 1182 reading restraint 1183 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HA )) ((resid 27 and name HD2* )) 4.48 2.68 0.45 restraint successfully read: 1183 reading restraint 1184 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HB2 )) ((resid 27 and name HD2* )) 3.03 1.23 0.30 restraint successfully read: 1184 reading restraint 1185 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HA )) ((resid 28 and name HB2 )) 2.98 1.18 0.30 restraint successfully read: 1185 reading restraint 1186 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HA )) ((resid 28 and name HB1 )) 3.02 1.22 0.30 restraint successfully read: 1186 reading restraint 1187 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HN )) ((resid 28 and name HB2 )) 3.65 1.85 0.37 restraint successfully read: 1187 reading restraint 1188 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HA )) ((resid 28 and name HG1 )) 4.03 2.23 0.40 restraint successfully read: 1188 reading restraint 1189 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HB2 )) ((resid 28 and name HG1 )) 2.57 0.77 0.26 restraint successfully read: 1189 reading restraint 1190 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HB1 )) ((resid 28 and name HG2 )) 2.72 0.92 0.27 restraint successfully read: 1190 reading restraint 1191 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HG2 )) 3.63 1.83 0.36 restraint successfully read: 1191 reading restraint 1192 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HD2 )) 4.06 2.26 0.41 restraint successfully read: 1192 reading restraint 1193 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HD1 )) 4.06 2.26 0.41 restraint successfully read: 1193 reading restraint 1194 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HG1 )) 3.63 1.83 0.36 restraint successfully read: 1194 reading restraint 1195 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HD2 )) 5.80 4.00 0.58 restraint successfully read: 1195 reading restraint 1196 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HE2 )) 5.66 3.86 0.57 restraint successfully read: 1196 reading restraint 1197 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HE1 )) 5.66 3.86 0.57 restraint successfully read: 1197 reading restraint 1198 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HE2 )) 6.20 4.40 0.62 restraint successfully read: 1198 reading restraint 1199 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HE1 )) 6.20 4.40 0.62 restraint successfully read: 1199 reading restraint 1200 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HB2 )) ((resid 31 and name HE2 )) 5.65 3.85 0.56 restraint successfully read: 1200 reading restraint 1201 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HB2 )) ((resid 31 and name HE1 )) 5.65 3.85 0.56 restraint successfully read: 1201 reading restraint 1202 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HB1 )) ((resid 31 and name HE2 )) 5.65 3.85 0.56 restraint successfully read: 1202 reading restraint 1203 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HB1 )) ((resid 31 and name HE1 )) 5.65 3.85 0.56 restraint successfully read: 1203 reading restraint 1204 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HA )) ((resid 32 and name HG2 )) 3.94 2.14 0.39 restraint successfully read: 1204 reading restraint 1205 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HA )) ((resid 32 and name HG1 )) 3.94 2.14 0.39 restraint successfully read: 1205 reading restraint 1206 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HA )) ((resid 32 and name HD2 )) 5.78 3.98 0.58 restraint successfully read: 1206 reading restraint 1207 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HA )) ((resid 32 and name HD1 )) 5.78 3.98 0.58 restraint successfully read: 1207 reading restraint 1208 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB2 )) ((resid 32 and name HE2 )) 5.76 3.96 0.58 restraint successfully read: 1208 reading restraint 1209 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB2 )) ((resid 32 and name HE1 )) 5.76 3.96 0.58 restraint successfully read: 1209 reading restraint 1210 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HN )) ((resid 33 and name HB )) 3.16 1.36 0.32 restraint successfully read: 1210 reading restraint 1211 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HN )) ((resid 33 and name HG2* )) 3.84 2.04 0.38 restraint successfully read: 1211 reading restraint 1212 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HA )) ((resid 33 and name HG2* )) 2.95 1.15 0.30 restraint successfully read: 1212 reading restraint 1213 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HA )) ((resid 34 and name HG2* )) 3.19 1.39 0.32 restraint successfully read: 1213 reading restraint 1214 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HA )) ((resid 34 and name HG12 )) 3.82 2.02 0.38 restraint successfully read: 1214 reading restraint 1215 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HA )) ((resid 34 and name HG11 )) 3.82 2.02 0.38 restraint successfully read: 1215 reading restraint 1216 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HN )) ((resid 34 and name HG2* )) 3.89 2.09 0.39 restraint successfully read: 1216 reading restraint 1217 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 34 and name HG12 )) 3.30 1.50 0.33 restraint successfully read: 1217 reading restraint 1218 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 34 and name HD1* )) 2.88 1.08 0.29 restraint successfully read: 1218 reading restraint 1219 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 34 and name HG11 )) 3.30 1.50 0.33 restraint successfully read: 1219 reading restraint 1220 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HN )) ((resid 34 and name HD1* )) 4.10 2.30 0.41 restraint successfully read: 1220 reading restraint 1221 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HA )) ((resid 34 and name HD1* )) 3.96 2.16 0.40 restraint successfully read: 1221 reading restraint 1222 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HB )) ((resid 34 and name HD1* )) 3.35 1.55 0.34 restraint successfully read: 1222 reading restraint 1223 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HB )) ((resid 53 and name HB1 )) 3.94 2.14 0.39 restraint successfully read: 1223 reading restraint 1224 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HN )) ((resid 38 and name HB1 )) 3.72 1.92 0.37 restraint successfully read: 1224 reading restraint 1225 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 38 and name HG2 )) 3.39 1.59 0.34 restraint successfully read: 1225 reading restraint 1226 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HB2 )) ((resid 38 and name HG1 )) 2.95 1.15 0.30 restraint successfully read: 1226 reading restraint 1227 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HA )) ((resid 40 and name HE* )) 4.94 3.14 0.49 restraint successfully read: 1227 reading restraint 1228 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HA )) ((resid 40 and name HD* )) 3.51 1.71 0.35 restraint successfully read: 1228 reading restraint 1229 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 41 and name HG )) 4.18 2.38 0.42 restraint successfully read: 1229 reading restraint 1230 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 41 and name HD1* )) 3.84 2.04 0.38 restraint successfully read: 1230 reading restraint 1231 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HN )) ((resid 41 and name HD2* )) 4.05 2.25 0.41 restraint successfully read: 1231 reading restraint 1232 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 41 and name HD2* )) 3.30 1.50 0.33 restraint successfully read: 1232 reading restraint 1233 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB2 )) ((resid 41 and name HD2* )) 3.44 1.64 0.34 restraint successfully read: 1233 reading restraint 1234 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HD2* )) ((resid 45 and name HG )) 3.79 1.99 0.38 restraint successfully read: 1234 reading restraint 1235 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB1 )) ((resid 41 and name HD2* )) 3.24 1.44 0.32 restraint successfully read: 1235 reading restraint 1236 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HN )) ((resid 41 and name HD1* )) 3.94 2.14 0.39 restraint successfully read: 1236 reading restraint 1237 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB2 )) ((resid 41 and name HD1* )) 3.27 1.47 0.33 restraint successfully read: 1237 reading restraint 1238 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB1 )) ((resid 41 and name HD1* )) 3.42 1.62 0.34 restraint successfully read: 1238 reading restraint 1239 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 42 and name HG1 )) 3.65 1.85 0.37 restraint successfully read: 1239 reading restraint 1240 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 42 and name HE21 )) 4.45 2.65 0.44 restraint successfully read: 1240 reading restraint 1241 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB1 )) ((resid 42 and name HG1 )) 2.92 1.12 0.29 restraint successfully read: 1241 reading restraint 1242 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HN )) ((resid 42 and name HG2 )) 4.48 2.68 0.45 restraint successfully read: 1242 reading restraint 1243 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 42 and name HG2 )) 3.81 2.01 0.38 restraint successfully read: 1243 reading restraint 1244 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB1 )) ((resid 42 and name HG2 )) 3.01 1.21 0.30 restraint successfully read: 1244 reading restraint 1245 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HN )) ((resid 42 and name HG1 )) 4.68 2.88 0.47 restraint successfully read: 1245 reading restraint 1246 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HA )) ((resid 45 and name HD2* )) 3.39 1.59 0.34 restraint successfully read: 1246 reading restraint 1247 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HA )) ((resid 45 and name HD1* )) 4.60 2.80 0.46 restraint successfully read: 1247 reading restraint 1248 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HA )) ((resid 51 and name HD1* )) 4.85 3.05 0.48 restraint successfully read: 1248 reading restraint 1249 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB1 )) ((resid 51 and name HD1* )) 4.27 2.47 0.43 restraint successfully read: 1249 reading restraint 1250 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB2 )) ((resid 45 and name HD2* )) 3.74 1.94 0.37 restraint successfully read: 1250 reading restraint 1251 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB1 )) ((resid 45 and name HD2* )) 3.82 2.02 0.38 restraint successfully read: 1251 reading restraint 1252 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB2 )) ((resid 45 and name HD1* )) 3.51 1.71 0.35 restraint successfully read: 1252 reading restraint 1253 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB1 )) ((resid 45 and name HD1* )) 3.44 1.64 0.34 restraint successfully read: 1253 reading restraint 1254 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 46 and name HG2 )) 3.90 2.10 0.39 restraint successfully read: 1254 reading restraint 1255 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 46 and name HG1 )) 4.08 2.28 0.41 restraint successfully read: 1255 reading restraint 1256 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB1 )) ((resid 46 and name HA )) 5.43 3.63 0.54 restraint successfully read: 1256 reading restraint 1257 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 46 and name HD1 )) 4.67 2.87 0.47 restraint successfully read: 1257 reading restraint 1258 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB2 )) ((resid 46 and name HD2 )) 3.75 1.95 0.38 restraint successfully read: 1258 reading restraint 1259 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB1 )) ((resid 46 and name HD2 )) 3.69 1.89 0.37 restraint successfully read: 1259 reading restraint 1260 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB1 )) ((resid 46 and name HD1 )) 3.80 2.00 0.38 restraint successfully read: 1260 reading restraint 1261 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 46 and name HD2 )) 4.88 3.08 0.49 restraint successfully read: 1261 reading restraint 1262 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB2 )) ((resid 46 and name HD1 )) 3.85 2.05 0.38 restraint successfully read: 1262 reading restraint 1263 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB2 )) ((resid 46 and name HE2 )) 4.85 3.05 0.48 restraint successfully read: 1263 reading restraint 1264 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB1 )) ((resid 46 and name HE2 )) 4.68 2.88 0.47 restraint successfully read: 1264 reading restraint 1265 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HG2 )) ((resid 46 and name HE2 )) 3.45 1.65 0.34 restraint successfully read: 1265 reading restraint 1266 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB2 )) ((resid 46 and name HE1 )) 4.85 3.05 0.48 restraint successfully read: 1266 reading restraint 1267 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB1 )) ((resid 46 and name HE1 )) 4.68 2.88 0.47 restraint successfully read: 1267 reading restraint 1268 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HG2 )) ((resid 46 and name HE1 )) 3.45 1.65 0.34 restraint successfully read: 1268 reading restraint 1269 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HA )) ((resid 49 and name HG1* )) 3.07 1.27 0.31 restraint successfully read: 1269 reading restraint 1270 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HA )) ((resid 49 and name HG2* )) 3.05 1.25 0.31 restraint successfully read: 1270 reading restraint 1271 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HN )) ((resid 49 and name HG1* )) 3.88 2.08 0.39 restraint successfully read: 1271 reading restraint 1272 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 50 and name HG1* )) 3.25 1.45 0.33 restraint successfully read: 1272 reading restraint 1273 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 50 and name HG2* )) 3.13 1.33 0.31 restraint successfully read: 1273 reading restraint 1274 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HA )) ((resid 51 and name HD1* )) 4.16 2.36 0.42 restraint successfully read: 1274 reading restraint 1275 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 51 and name HG )) 5.83 4.03 0.58 restraint successfully read: 1275 reading restraint 1276 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HA )) ((resid 51 and name HD2* )) 3.12 1.32 0.31 restraint successfully read: 1276 reading restraint 1277 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB2 )) ((resid 51 and name HD2* )) 4.00 2.20 0.40 restraint successfully read: 1277 reading restraint 1278 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB1 )) ((resid 51 and name HD2* )) 4.00 2.20 0.40 restraint successfully read: 1278 reading restraint 1279 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB2 )) ((resid 51 and name HD1* )) 3.76 1.96 0.38 restraint successfully read: 1279 reading restraint 1280 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB1 )) ((resid 51 and name HD1* )) 3.76 1.96 0.38 restraint successfully read: 1280 reading restraint 1281 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HA )) ((resid 53 and name HG1 )) 3.79 1.99 0.38 restraint successfully read: 1281 reading restraint 1282 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB2 )) ((resid 53 and name HA )) 5.26 3.46 0.53 restraint successfully read: 1282 reading restraint 1283 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HA )) ((resid 56 and name HB2 )) 4.48 2.68 0.45 restraint successfully read: 1283 reading restraint 1284 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HA )) ((resid 53 and name HG2 )) 3.79 1.99 0.38 restraint successfully read: 1284 reading restraint 1285 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 53 and name HD1 )) 4.84 3.04 0.48 restraint successfully read: 1285 reading restraint 1286 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HA )) ((resid 53 and name HD1 )) 4.55 2.75 0.46 restraint successfully read: 1286 reading restraint 1287 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HB2 )) ((resid 53 and name HD1 )) 3.81 2.01 0.38 restraint successfully read: 1287 reading restraint 1288 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HB1 )) ((resid 53 and name HD1 )) 3.81 2.01 0.38 restraint successfully read: 1288 reading restraint 1289 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 53 and name HD2 )) 4.61 2.81 0.46 restraint successfully read: 1289 reading restraint 1290 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HA )) ((resid 53 and name HD2 )) 4.90 3.10 0.49 restraint successfully read: 1290 reading restraint 1291 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HB2 )) ((resid 53 and name HD2 )) 3.90 2.10 0.39 restraint successfully read: 1291 reading restraint 1292 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HB1 )) ((resid 53 and name HD2 )) 3.90 2.10 0.39 restraint successfully read: 1292 reading restraint 1293 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HA )) ((resid 54 and name HG )) 4.27 2.47 0.43 restraint successfully read: 1293 reading restraint 1294 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HB1 )) ((resid 54 and name HD2* )) 4.01 2.21 0.40 restraint successfully read: 1294 reading restraint 1295 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HG )) ((resid 117 and name HD2* )) 4.13 2.33 0.41 restraint successfully read: 1295 reading restraint 1296 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HA )) ((resid 54 and name HD1* )) 3.18 1.38 0.32 restraint successfully read: 1296 reading restraint 1297 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HB2 )) ((resid 54 and name HD1* )) 3.94 2.14 0.39 restraint successfully read: 1297 reading restraint 1298 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HB1 )) ((resid 54 and name HD1* )) 3.94 2.14 0.39 restraint successfully read: 1298 reading restraint 1299 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 117 and name HD2* )) 4.01 2.21 0.40 restraint successfully read: 1299 reading restraint 1300 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HA )) ((resid 54 and name HD2* )) 4.08 2.28 0.41 restraint successfully read: 1300 reading restraint 1301 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HB2 )) ((resid 54 and name HD2* )) 4.01 2.21 0.40 restraint successfully read: 1301 reading restraint 1302 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD2* )) ((resid 117 and name HD2* )) 3.29 1.49 0.33 restraint successfully read: 1302 reading restraint 1303 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 54 and name HD2* )) 3.03 1.23 0.30 restraint successfully read: 1303 reading restraint 1304 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 55 and name HG )) 3.70 1.90 0.37 restraint successfully read: 1304 reading restraint 1305 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 55 and name HD2* )) 3.94 2.14 0.39 restraint successfully read: 1305 reading restraint 1306 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB1 )) ((resid 55 and name HD2* )) 3.62 1.82 0.36 restraint successfully read: 1306 reading restraint 1307 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 79 and name HD22 )) 3.60 1.80 0.36 restraint successfully read: 1307 reading restraint 1308 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 55 and name HD1* )) 3.04 1.24 0.30 restraint successfully read: 1308 reading restraint 1309 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB1 )) ((resid 55 and name HD1* )) 3.69 1.89 0.37 restraint successfully read: 1309 reading restraint 1310 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB2 )) ((resid 55 and name HD1* )) 3.36 1.56 0.34 restraint successfully read: 1310 reading restraint 1311 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 59 and name HD1* )) 2.77 0.97 0.28 restraint successfully read: 1311 reading restraint 1312 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 59 and name HD1* )) 5.06 3.26 0.51 restraint successfully read: 1312 reading restraint 1313 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB2 )) ((resid 55 and name HD2* )) 3.59 1.79 0.36 restraint successfully read: 1313 reading restraint 1314 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 63 and name HD1* )) 3.25 1.45 0.33 restraint successfully read: 1314 reading restraint 1315 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 56 and name HG2 )) 4.07 2.27 0.41 restraint successfully read: 1315 reading restraint 1316 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 56 and name HG1 )) 4.07 2.27 0.41 restraint successfully read: 1316 reading restraint 1317 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HN )) ((resid 56 and name HG2 )) 4.41 2.61 0.44 restraint successfully read: 1317 reading restraint 1318 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG2 )) ((resid 63 and name HB )) 4.22 2.42 0.42 restraint successfully read: 1318 reading restraint 1319 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG2 )) ((resid 63 and name HG12 )) 4.38 2.58 0.44 restraint successfully read: 1319 reading restraint 1320 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HN )) ((resid 56 and name HG1 )) 4.41 2.61 0.44 restraint successfully read: 1320 reading restraint 1321 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG1 )) ((resid 63 and name HB )) 4.22 2.42 0.42 restraint successfully read: 1321 reading restraint 1322 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG1 )) ((resid 63 and name HG12 )) 4.38 2.58 0.44 restraint successfully read: 1322 reading restraint 1323 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HA )) ((resid 57 and name HG1 )) 4.15 2.35 0.42 restraint successfully read: 1323 reading restraint 1324 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HA )) ((resid 101 and name HB1 )) 4.76 2.96 0.48 restraint successfully read: 1324 reading restraint 1325 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HN )) ((resid 57 and name HG2 )) 4.77 2.97 0.48 restraint successfully read: 1325 reading restraint 1326 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HN )) ((resid 57 and name HD2 )) 4.79 2.99 0.48 restraint successfully read: 1326 reading restraint 1327 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HA )) ((resid 57 and name HD2 )) 3.64 1.84 0.36 restraint successfully read: 1327 reading restraint 1328 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HN )) ((resid 57 and name HD1 )) 4.79 2.99 0.48 restraint successfully read: 1328 reading restraint 1329 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HA )) ((resid 57 and name HD1 )) 3.64 1.84 0.36 restraint successfully read: 1329 reading restraint 1330 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HA )) ((resid 58 and name HD2* )) 2.84 1.04 0.28 restraint successfully read: 1330 reading restraint 1331 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HB2 )) ((resid 58 and name HD1* )) 3.46 1.66 0.35 restraint successfully read: 1331 reading restraint 1332 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HB1 )) ((resid 58 and name HD1* )) 3.56 1.76 0.36 restraint successfully read: 1332 reading restraint 1333 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 22 and name HG11 )) 3.43 1.63 0.34 restraint successfully read: 1333 reading restraint 1334 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HB2 )) ((resid 58 and name HD2* )) 3.67 1.87 0.37 restraint successfully read: 1334 reading restraint 1335 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HB1 )) ((resid 58 and name HD2* )) 3.18 1.38 0.32 restraint successfully read: 1335 reading restraint 1336 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HD1* )) 3.90 2.10 0.39 restraint successfully read: 1336 reading restraint 1337 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HA )) ((resid 58 and name HD1* )) 4.32 2.52 0.43 restraint successfully read: 1337 reading restraint 1338 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HA )) ((resid 59 and name HG )) 3.61 1.81 0.36 restraint successfully read: 1338 reading restraint 1339 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB2 )) ((resid 59 and name HD1* )) 3.31 1.51 0.33 restraint successfully read: 1339 reading restraint 1340 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 126 and name HB2 )) ((resid 126 and name HD1* )) 3.29 1.49 0.33 restraint successfully read: 1340 reading restraint 1341 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 126 and name HB1 )) ((resid 126 and name HD1* )) 3.75 1.95 0.38 restraint successfully read: 1341 reading restraint 1342 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HN )) ((resid 59 and name HD1* )) 4.24 2.44 0.42 restraint successfully read: 1342 reading restraint 1343 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HA )) ((resid 59 and name HD1* )) 5.17 3.37 0.52 restraint successfully read: 1343 reading restraint 1344 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB1 )) ((resid 59 and name HD1* )) 3.19 1.39 0.32 restraint successfully read: 1344 reading restraint 1345 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HA )) ((resid 59 and name HD2* )) 3.17 1.37 0.32 restraint successfully read: 1345 reading restraint 1346 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB2 )) ((resid 59 and name HD2* )) 3.39 1.59 0.34 restraint successfully read: 1346 reading restraint 1347 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB1 )) ((resid 59 and name HD2* )) 2.90 1.10 0.29 restraint successfully read: 1347 reading restraint 1348 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HA )) ((resid 75 and name HB2 )) 4.64 2.84 0.46 restraint successfully read: 1348 reading restraint 1349 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HA )) ((resid 62 and name HG2* )) 2.99 1.19 0.30 restraint successfully read: 1349 reading restraint 1350 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HN )) ((resid 63 and name HG2* )) 3.83 2.03 0.38 restraint successfully read: 1350 reading restraint 1351 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HA )) ((resid 63 and name HG2* )) 3.38 1.58 0.34 restraint successfully read: 1351 reading restraint 1352 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 63 and name HG11 )) 3.68 1.88 0.37 restraint successfully read: 1352 reading restraint 1353 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 63 and name HG12 )) 3.52 1.72 0.35 restraint successfully read: 1353 reading restraint 1354 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HA )) ((resid 63 and name HD1* )) 3.01 1.21 0.30 restraint successfully read: 1354 reading restraint 1355 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HB )) ((resid 63 and name HD1* )) 3.57 1.77 0.36 restraint successfully read: 1355 reading restraint 1356 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 63 and name HD1* )) 2.88 1.08 0.29 restraint successfully read: 1356 reading restraint 1357 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HA )) ((resid 64 and name HB2 )) 2.77 0.97 0.28 restraint successfully read: 1357 reading restraint 1358 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HA )) ((resid 64 and name HG1 )) 3.20 1.40 0.32 restraint successfully read: 1358 reading restraint 1359 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HA )) ((resid 64 and name HG2 )) 3.61 1.81 0.36 restraint successfully read: 1359 reading restraint 1360 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HB2 )) ((resid 64 and name HG1 )) 2.65 0.85 0.27 restraint successfully read: 1360 reading restraint 1361 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HN )) ((resid 64 and name HG2 )) 4.44 2.64 0.44 restraint successfully read: 1361 reading restraint 1362 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HB1 )) ((resid 64 and name HG2 )) 2.68 0.88 0.27 restraint successfully read: 1362 reading restraint 1363 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HA )) ((resid 65 and name HG2 )) 4.10 2.30 0.41 restraint successfully read: 1363 reading restraint 1364 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HA )) ((resid 65 and name HG1 )) 4.10 2.30 0.41 restraint successfully read: 1364 reading restraint 1365 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HA )) ((resid 65 and name HD2 )) 4.49 2.69 0.45 restraint successfully read: 1365 reading restraint 1366 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HA )) ((resid 65 and name HD1 )) 4.49 2.69 0.45 restraint successfully read: 1366 reading restraint 1367 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG1 )) ((resid 67 and name HD* )) 5.85 4.05 0.58 restraint successfully read: 1367 reading restraint 1368 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HB2 )) ((resid 65 and name HE1 )) 5.97 4.17 0.60 restraint successfully read: 1368 reading restraint 1369 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HB1 )) ((resid 65 and name HE1 )) 5.97 4.17 0.60 restraint successfully read: 1369 reading restraint 1370 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 66 and name HB )) 3.46 1.66 0.35 restraint successfully read: 1370 reading restraint 1371 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HA )) ((resid 66 and name HG1* )) 3.21 1.41 0.32 restraint successfully read: 1371 reading restraint 1372 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HN )) ((resid 66 and name HG2* )) 4.03 2.23 0.40 restraint successfully read: 1372 reading restraint 1373 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HA )) ((resid 66 and name HG2* )) 3.21 1.41 0.32 restraint successfully read: 1373 reading restraint 1374 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HG )) ((resid 56 and name HA )) 4.41 2.61 0.44 restraint successfully read: 1374 reading restraint 1375 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HN )) ((resid 69 and name HG2 )) 3.92 2.12 0.39 restraint successfully read: 1375 reading restraint 1376 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HA )) ((resid 69 and name HG2 )) 3.78 1.98 0.38 restraint successfully read: 1376 reading restraint 1377 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HA )) ((resid 69 and name HG1 )) 3.78 1.98 0.38 restraint successfully read: 1377 reading restraint 1378 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HA )) ((resid 71 and name HD2 )) 3.86 2.06 0.39 restraint successfully read: 1378 reading restraint 1379 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HB2 )) ((resid 71 and name HD2 )) 3.85 2.05 0.38 restraint successfully read: 1379 reading restraint 1380 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HB1 )) ((resid 71 and name HD2 )) 3.85 2.05 0.38 restraint successfully read: 1380 reading restraint 1381 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HD2 )) 5.00 3.20 0.50 restraint successfully read: 1381 reading restraint 1382 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HD1 )) 5.00 3.20 0.50 restraint successfully read: 1382 reading restraint 1383 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HA )) ((resid 71 and name HD1 )) 3.86 2.06 0.39 restraint successfully read: 1383 reading restraint 1384 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HB2 )) ((resid 71 and name HD1 )) 3.85 2.05 0.38 restraint successfully read: 1384 reading restraint 1385 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HB1 )) ((resid 71 and name HD1 )) 3.85 2.05 0.38 restraint successfully read: 1385 reading restraint 1386 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HA )) ((resid 75 and name HG2 )) 3.73 1.93 0.37 restraint successfully read: 1386 reading restraint 1387 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HA )) ((resid 75 and name HG1 )) 3.73 1.93 0.37 restraint successfully read: 1387 reading restraint 1388 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HA )) ((resid 77 and name HG )) 3.48 1.68 0.35 restraint successfully read: 1388 reading restraint 1389 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HA )) ((resid 77 and name HD1* )) 4.20 2.40 0.42 restraint successfully read: 1389 reading restraint 1390 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HN )) ((resid 77 and name HD2* )) 3.84 2.04 0.38 restraint successfully read: 1390 reading restraint 1391 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HA )) ((resid 77 and name HD2* )) 3.14 1.34 0.31 restraint successfully read: 1391 reading restraint 1392 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HB1 )) ((resid 77 and name HD2* )) 3.25 1.45 0.33 restraint successfully read: 1392 reading restraint 1393 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HB2 )) ((resid 77 and name HD2* )) 3.77 1.97 0.38 restraint successfully read: 1393 reading restraint 1394 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HB1 )) ((resid 77 and name HD1* )) 3.36 1.56 0.34 restraint successfully read: 1394 reading restraint 1395 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HB2 )) ((resid 77 and name HD1* )) 3.55 1.75 0.35 restraint successfully read: 1395 reading restraint 1396 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HA )) ((resid 79 and name HD21 )) 4.59 2.79 0.46 restraint successfully read: 1396 reading restraint 1397 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 80 and name HG11 )) 3.88 2.08 0.39 restraint successfully read: 1397 reading restraint 1398 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 80 and name HG12 )) 3.44 1.64 0.34 restraint successfully read: 1398 reading restraint 1399 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 80 and name HG2* )) 3.23 1.43 0.32 restraint successfully read: 1399 reading restraint 1400 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HN )) ((resid 80 and name HG2* )) 4.23 2.43 0.42 restraint successfully read: 1400 reading restraint 1401 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 80 and name HG11 )) 4.09 2.29 0.41 restraint successfully read: 1401 reading restraint 1402 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 80 and name HG12 )) 3.75 1.95 0.38 restraint successfully read: 1402 reading restraint 1403 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 80 and name HD1* )) 3.94 2.14 0.39 restraint successfully read: 1403 reading restraint 1404 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 80 and name HD1* )) 4.46 2.66 0.45 restraint successfully read: 1404 reading restraint 1405 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HB )) ((resid 80 and name HD1* )) 3.37 1.57 0.34 restraint successfully read: 1405 reading restraint 1406 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 81 and name HB2 )) 3.78 1.98 0.38 restraint successfully read: 1406 reading restraint 1407 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 81 and name HG2 )) 5.34 3.54 0.53 restraint successfully read: 1407 reading restraint 1408 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 81 and name HG1 )) 5.34 3.54 0.53 restraint successfully read: 1408 reading restraint 1409 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 81 and name HD2 )) 4.96 3.16 0.50 restraint successfully read: 1409 reading restraint 1410 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 81 and name HD2 )) 4.99 3.19 0.50 restraint successfully read: 1410 reading restraint 1411 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB2 )) ((resid 81 and name HD2 )) 4.11 2.31 0.41 restraint successfully read: 1411 reading restraint 1412 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB1 )) ((resid 81 and name HD2 )) 4.11 2.31 0.41 restraint successfully read: 1412 reading restraint 1413 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 81 and name HD1 )) 4.96 3.16 0.50 restraint successfully read: 1413 reading restraint 1414 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 81 and name HD1 )) 4.99 3.19 0.50 restraint successfully read: 1414 reading restraint 1415 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB2 )) ((resid 81 and name HD1 )) 4.11 2.31 0.41 restraint successfully read: 1415 reading restraint 1416 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB1 )) ((resid 81 and name HD1 )) 4.11 2.31 0.41 restraint successfully read: 1416 reading restraint 1417 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HA )) ((resid 83 and name HD* )) 4.45 2.65 0.44 restraint successfully read: 1417 reading restraint 1418 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HG )) 4.15 2.35 0.42 restraint successfully read: 1418 reading restraint 1419 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HD2* )) 3.15 1.35 0.32 restraint successfully read: 1419 reading restraint 1420 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HB2 )) ((resid 84 and name HD2* )) 4.15 2.35 0.42 restraint successfully read: 1420 reading restraint 1421 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HB1 )) ((resid 84 and name HD1* )) 3.73 1.93 0.37 restraint successfully read: 1421 reading restraint 1422 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HB1 )) ((resid 84 and name HG )) 4.89 3.09 0.49 restraint successfully read: 1422 reading restraint 1423 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HB1 )) ((resid 84 and name HD2* )) 3.65 1.85 0.37 restraint successfully read: 1423 reading restraint 1424 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HD1* )) 4.05 2.25 0.41 restraint successfully read: 1424 reading restraint 1425 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HB2 )) ((resid 84 and name HD1* )) 3.33 1.53 0.33 restraint successfully read: 1425 reading restraint 1426 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HA )) ((resid 85 and name HG2 )) 3.82 2.02 0.38 restraint successfully read: 1426 reading restraint 1427 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HA )) ((resid 85 and name HG1 )) 3.82 2.02 0.38 restraint successfully read: 1427 reading restraint 1428 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HA )) ((resid 85 and name HD2 )) 4.65 2.85 0.47 restraint successfully read: 1428 reading restraint 1429 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HA )) ((resid 85 and name HD1 )) 4.65 2.85 0.47 restraint successfully read: 1429 reading restraint 1430 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HA )) ((resid 91 and name HG )) 3.43 1.63 0.34 restraint successfully read: 1430 reading restraint 1431 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HA )) ((resid 91 and name HD1* )) 3.89 2.09 0.39 restraint successfully read: 1431 reading restraint 1432 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 91 and name HB2 )) 4.02 2.22 0.40 restraint successfully read: 1432 reading restraint 1433 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB1 )) ((resid 93 and name HD2* )) 3.52 1.72 0.35 restraint successfully read: 1433 reading restraint 1434 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HN )) ((resid 91 and name HD2* )) 4.26 2.46 0.43 restraint successfully read: 1434 reading restraint 1435 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HA )) ((resid 91 and name HD2* )) 2.87 1.07 0.29 restraint successfully read: 1435 reading restraint 1436 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB2 )) ((resid 91 and name HD2* )) 3.39 1.59 0.34 restraint successfully read: 1436 reading restraint 1437 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB1 )) ((resid 91 and name HD2* )) 2.90 1.10 0.29 restraint successfully read: 1437 reading restraint 1438 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB2 )) ((resid 91 and name HD1* )) 3.35 1.55 0.34 restraint successfully read: 1438 reading restraint 1439 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB1 )) ((resid 91 and name HD1* )) 3.04 1.24 0.30 restraint successfully read: 1439 reading restraint 1440 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HB1 )) ((resid 114 and name HD1* )) 3.38 1.58 0.34 restraint successfully read: 1440 reading restraint 1441 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 91 and name HD1* )) 2.85 1.05 0.28 restraint successfully read: 1441 reading restraint 1442 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HA )) ((resid 92 and name HG2 )) 3.81 2.01 0.38 restraint successfully read: 1442 reading restraint 1443 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HA )) ((resid 92 and name HG1 )) 3.81 2.01 0.38 restraint successfully read: 1443 reading restraint 1444 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HA )) ((resid 92 and name HD2 )) 5.42 3.62 0.54 restraint successfully read: 1444 reading restraint 1445 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HA )) ((resid 92 and name HD1 )) 5.42 3.62 0.54 restraint successfully read: 1445 reading restraint 1446 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HA )) ((resid 93 and name HD2* )) 4.07 2.27 0.41 restraint successfully read: 1446 reading restraint 1447 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HA )) ((resid 93 and name HD1* )) 3.93 2.13 0.39 restraint successfully read: 1447 reading restraint 1448 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB2 )) ((resid 93 and name HD2* )) 4.04 2.24 0.40 restraint successfully read: 1448 reading restraint 1449 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 116 and name HB )) 4.83 3.03 0.48 restraint successfully read: 1449 reading restraint 1450 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 111 and name HD2* )) 3.49 1.69 0.35 restraint successfully read: 1450 reading restraint 1451 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB1 )) ((resid 93 and name HD2* )) 4.04 2.24 0.40 restraint successfully read: 1451 reading restraint 1452 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HB1 )) ((resid 111 and name HD2* )) 3.97 2.17 0.40 restraint successfully read: 1452 reading restraint 1453 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HN )) ((resid 93 and name HD1* )) 4.14 2.34 0.41 restraint successfully read: 1453 reading restraint 1454 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 116 and name HB )) 3.45 1.65 0.34 restraint successfully read: 1454 reading restraint 1455 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB2 )) ((resid 93 and name HD1* )) 3.21 1.41 0.32 restraint successfully read: 1455 reading restraint 1456 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB1 )) ((resid 93 and name HD1* )) 3.21 1.41 0.32 restraint successfully read: 1456 reading restraint 1457 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 53 and name HB1 )) 3.68 1.88 0.37 restraint successfully read: 1457 reading restraint 1458 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 95 and name HA )) ((resid 95 and name HG2* )) 3.03 1.23 0.30 restraint successfully read: 1458 reading restraint 1459 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HA )) ((resid 96 and name HD* )) 3.91 2.11 0.39 restraint successfully read: 1459 reading restraint 1460 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HA )) ((resid 99 and name HD22 )) 4.69 2.89 0.47 restraint successfully read: 1460 reading restraint 1461 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HA )) ((resid 101 and name HD2* )) 4.00 2.20 0.40 restraint successfully read: 1461 reading restraint 1462 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HA )) ((resid 101 and name HD1* )) 3.14 1.34 0.31 restraint successfully read: 1462 reading restraint 1463 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HB2 )) ((resid 101 and name HD1* )) 3.95 2.15 0.40 restraint successfully read: 1463 reading restraint 1464 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB1 )) ((resid 101 and name HD1* )) 3.61 1.81 0.36 restraint successfully read: 1464 reading restraint 1465 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HB1 )) ((resid 101 and name HD1* )) 3.95 2.15 0.40 restraint successfully read: 1465 reading restraint 1466 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HN )) ((resid 101 and name HD2* )) 4.37 2.57 0.44 restraint successfully read: 1466 reading restraint 1467 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HB2 )) ((resid 101 and name HD2* )) 3.95 2.15 0.40 restraint successfully read: 1467 reading restraint 1468 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB1 )) ((resid 101 and name HD2* )) 3.69 1.89 0.37 restraint successfully read: 1468 reading restraint 1469 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HB1 )) ((resid 101 and name HD2* )) 3.95 2.15 0.40 restraint successfully read: 1469 reading restraint 1470 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HA )) ((resid 102 and name HE* )) 4.47 2.67 0.45 restraint successfully read: 1470 reading restraint 1471 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HA )) ((resid 103 and name HG2 )) 3.37 1.57 0.34 restraint successfully read: 1471 reading restraint 1472 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HA )) ((resid 103 and name HE22 )) 5.21 3.41 0.52 restraint successfully read: 1472 reading restraint 1473 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HA )) ((resid 103 and name HG1 )) 3.88 2.08 0.39 restraint successfully read: 1473 reading restraint 1474 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HA )) ((resid 105 and name HG2 )) 3.22 1.42 0.32 restraint successfully read: 1474 reading restraint 1475 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HA )) ((resid 106 and name HD22 )) 4.78 2.98 0.48 restraint successfully read: 1475 reading restraint 1476 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HA )) ((resid 107 and name HE* )) 4.61 2.81 0.46 restraint successfully read: 1476 reading restraint 1477 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HB2 )) ((resid 101 and name HN )) 5.01 3.21 0.50 restraint successfully read: 1477 reading restraint 1478 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HA )) ((resid 108 and name HD21 )) 4.41 2.61 0.44 restraint successfully read: 1478 reading restraint 1479 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HG2 )) 3.79 1.99 0.38 restraint successfully read: 1479 reading restraint 1480 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB1 )) ((resid 109 and name HE2 )) 4.70 2.90 0.47 restraint successfully read: 1480 reading restraint 1481 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB2 )) ((resid 109 and name HE2 )) 5.01 3.21 0.50 restraint successfully read: 1481 reading restraint 1482 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB2 )) ((resid 109 and name HE1 )) 5.01 3.21 0.50 restraint successfully read: 1482 reading restraint 1483 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HG2 )) 3.88 2.08 0.39 restraint successfully read: 1483 reading restraint 1484 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HG1 )) 3.79 1.99 0.38 restraint successfully read: 1484 reading restraint 1485 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HD2 )) 5.85 4.05 0.58 restraint successfully read: 1485 reading restraint 1486 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HD1 )) 5.85 4.05 0.58 restraint successfully read: 1486 reading restraint 1487 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HE2 )) 5.40 3.60 0.54 restraint successfully read: 1487 reading restraint 1488 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HE1 )) 5.40 3.60 0.54 restraint successfully read: 1488 reading restraint 1489 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB1 )) ((resid 109 and name HE1 )) 4.70 2.90 0.47 restraint successfully read: 1489 reading restraint 1490 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HA )) ((resid 110 and name HG2* )) 3.39 1.59 0.34 restraint successfully read: 1490 reading restraint 1491 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HN )) ((resid 110 and name HG1* )) 3.92 2.12 0.39 restraint successfully read: 1491 reading restraint 1492 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HA )) ((resid 110 and name HG1* )) 3.29 1.49 0.33 restraint successfully read: 1492 reading restraint 1493 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HA )) ((resid 111 and name HG )) 3.39 1.59 0.34 restraint successfully read: 1493 reading restraint 1494 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HA )) ((resid 114 and name HD1* )) 3.73 1.93 0.37 restraint successfully read: 1494 reading restraint 1495 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HN )) ((resid 111 and name HB1 )) 3.58 1.78 0.36 restraint successfully read: 1495 reading restraint 1496 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HA )) ((resid 111 and name HD1* )) 3.31 1.51 0.33 restraint successfully read: 1496 reading restraint 1497 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HB1 )) ((resid 111 and name HD1* )) 3.47 1.67 0.35 restraint successfully read: 1497 reading restraint 1498 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HB2 )) ((resid 111 and name HD1* )) 3.00 1.20 0.30 restraint successfully read: 1498 reading restraint 1499 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HB2 )) ((resid 111 and name HD2* )) 3.19 1.39 0.32 restraint successfully read: 1499 reading restraint 1500 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HA )) ((resid 114 and name HG )) 4.21 2.41 0.42 restraint successfully read: 1500 reading restraint 1501 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HA )) ((resid 114 and name HD2* )) 2.93 1.13 0.29 restraint successfully read: 1501 reading restraint 1502 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HB2 )) ((resid 114 and name HD2* )) 3.41 1.61 0.34 restraint successfully read: 1502 reading restraint 1503 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HB1 )) ((resid 114 and name HD2* )) 3.30 1.50 0.33 restraint successfully read: 1503 reading restraint 1504 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD2* )) ((resid 114 and name HA )) 4.25 2.45 0.43 restraint successfully read: 1504 reading restraint 1505 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HA )) ((resid 114 and name HD1* )) 4.64 2.84 0.46 restraint successfully read: 1505 reading restraint 1506 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HB2 )) ((resid 114 and name HD1* )) 3.47 1.67 0.35 restraint successfully read: 1506 reading restraint 1507 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HN )) ((resid 115 and name HG1* )) 3.82 2.02 0.38 restraint successfully read: 1507 reading restraint 1508 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HN )) ((resid 115 and name HG2* )) 3.00 1.20 0.30 restraint successfully read: 1508 reading restraint 1509 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HA )) ((resid 115 and name HG2* )) 2.94 1.14 0.29 restraint successfully read: 1509 reading restraint 1510 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HN )) ((resid 116 and name HG2* )) 3.79 1.99 0.38 restraint successfully read: 1510 reading restraint 1511 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 116 and name HG2* )) 3.02 1.22 0.30 restraint successfully read: 1511 reading restraint 1512 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HN )) ((resid 117 and name HG )) 4.75 2.95 0.47 restraint successfully read: 1512 reading restraint 1513 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HA )) ((resid 117 and name HD1* )) 3.15 1.35 0.32 restraint successfully read: 1513 reading restraint 1514 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD1* )) ((resid 28 and name HG2 )) 3.54 1.74 0.35 restraint successfully read: 1514 reading restraint 1515 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HB1 )) ((resid 117 and name HD1* )) 3.77 1.97 0.38 restraint successfully read: 1515 reading restraint 1516 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HB2 )) ((resid 117 and name HD1* )) 3.21 1.41 0.32 restraint successfully read: 1516 reading restraint 1517 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD1* )) ((resid 50 and name HG2* )) 2.80 1.00 0.28 restraint successfully read: 1517 reading restraint 1518 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HN )) ((resid 117 and name HD2* )) 4.33 2.53 0.43 restraint successfully read: 1518 reading restraint 1519 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HA )) ((resid 117 and name HD2* )) 4.41 2.61 0.44 restraint successfully read: 1519 reading restraint 1520 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HB1 )) ((resid 117 and name HD2* )) 3.62 1.82 0.36 restraint successfully read: 1520 reading restraint 1521 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HB2 )) ((resid 117 and name HD2* )) 3.51 1.71 0.35 restraint successfully read: 1521 reading restraint 1522 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HA )) ((resid 118 and name HD21 )) 4.43 2.63 0.44 restraint successfully read: 1522 reading restraint 1523 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HA )) ((resid 119 and name HG2 )) 3.66 1.86 0.37 restraint successfully read: 1523 reading restraint 1524 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HA )) ((resid 119 and name HD1 )) 4.56 2.76 0.46 restraint successfully read: 1524 reading restraint 1525 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HB2 )) ((resid 119 and name HD1 )) 3.50 1.70 0.35 restraint successfully read: 1525 reading restraint 1526 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HA )) ((resid 119 and name HG1 )) 3.66 1.86 0.37 restraint successfully read: 1526 reading restraint 1527 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 119 and name HD1 )) 3.72 1.92 0.37 restraint successfully read: 1527 reading restraint 1528 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HN )) ((resid 120 and name HB )) 3.67 1.87 0.37 restraint successfully read: 1528 reading restraint 1529 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HN )) ((resid 120 and name HG1* )) 3.19 1.39 0.32 restraint successfully read: 1529 reading restraint 1530 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HA )) ((resid 120 and name HG1* )) 3.01 1.21 0.30 restraint successfully read: 1530 reading restraint 1531 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HN )) ((resid 120 and name HG2* )) 2.91 1.11 0.29 restraint successfully read: 1531 reading restraint 1532 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HA )) ((resid 120 and name HG2* )) 3.26 1.46 0.33 restraint successfully read: 1532 reading restraint 1533 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HN )) ((resid 121 and name HG2* )) 3.32 1.52 0.33 restraint successfully read: 1533 reading restraint 1534 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HA )) ((resid 121 and name HG2* )) 2.98 1.18 0.30 restraint successfully read: 1534 reading restraint 1535 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HA )) ((resid 124 and name HG2* )) 3.02 1.22 0.30 restraint successfully read: 1535 reading restraint 1536 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HA )) ((resid 124 and name HG11 )) 3.64 1.84 0.36 restraint successfully read: 1536 reading restraint 1537 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HA )) ((resid 124 and name HG12 )) 3.34 1.54 0.33 restraint successfully read: 1537 reading restraint 1538 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HA )) ((resid 124 and name HD1* )) 3.86 2.06 0.39 restraint successfully read: 1538 reading restraint 1539 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HG2* )) ((resid 124 and name HG11 )) 3.52 1.72 0.35 restraint successfully read: 1539 reading restraint 1540 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HG2* )) ((resid 124 and name HG12 )) 3.30 1.50 0.33 restraint successfully read: 1540 reading restraint 1541 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HA )) ((resid 57 and name HG2 )) 4.15 2.35 0.42 restraint successfully read: 1541 reading restraint 1542 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HB )) ((resid 124 and name HD1* )) 3.15 1.35 0.32 restraint successfully read: 1542 reading restraint 1543 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HG2* )) ((resid 124 and name HD1* )) 3.49 1.69 0.35 restraint successfully read: 1543 reading restraint 1544 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 126 and name HA )) ((resid 126 and name HD1* )) 3.95 2.15 0.40 restraint successfully read: 1544 reading restraint 1545 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 126 and name HA )) ((resid 126 and name HD2* )) 3.05 1.25 0.31 restraint successfully read: 1545 reading restraint 1546 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 59 and name HB2 )) 3.05 1.25 0.31 restraint successfully read: 1546 reading restraint 1547 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 126 and name HB1 )) ((resid 126 and name HD2* )) 2.96 1.16 0.30 restraint successfully read: 1547 reading restraint 1548 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 126 and name HA )) ((resid 126 and name HG )) 3.76 1.96 0.38 restraint successfully read: 1548 reading restraint 1549 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HG2 )) ((resid 16 and name HN )) 4.88 3.08 0.49 restraint successfully read: 1549 reading restraint 1550 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HG1 )) ((resid 16 and name HN )) 4.88 3.08 0.49 restraint successfully read: 1550 reading restraint 1551 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HG2* )) ((resid 20 and name HN )) 3.81 2.01 0.38 restraint successfully read: 1551 reading restraint 1552 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD1* )) ((resid 22 and name HN )) 4.99 3.19 0.50 restraint successfully read: 1552 reading restraint 1553 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 22 and name HN )) 4.71 2.91 0.47 restraint successfully read: 1553 reading restraint 1554 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HB )) ((resid 24 and name HN )) 4.10 2.30 0.41 restraint successfully read: 1554 reading restraint 1555 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HG2* )) ((resid 24 and name HN )) 3.75 1.95 0.38 restraint successfully read: 1555 reading restraint 1556 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 25 and name HN )) 5.14 3.34 0.51 restraint successfully read: 1556 reading restraint 1557 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 27 and name HN )) 4.54 2.74 0.45 restraint successfully read: 1557 reading restraint 1558 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD2* )) ((resid 28 and name HN )) 4.82 3.02 0.48 restraint successfully read: 1558 reading restraint 1559 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HB1 )) ((resid 29 and name HN )) 3.98 2.18 0.40 restraint successfully read: 1559 reading restraint 1560 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HG1 )) ((resid 29 and name HN )) 3.59 1.79 0.36 restraint successfully read: 1560 reading restraint 1561 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG1 )) ((resid 31 and name HN )) 5.22 3.42 0.52 restraint successfully read: 1561 reading restraint 1562 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 35 and name HB1 )) ((resid 36 and name HN )) 5.16 3.36 0.52 restraint successfully read: 1562 reading restraint 1563 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HD2 )) ((resid 38 and name HN )) 4.36 2.56 0.44 restraint successfully read: 1563 reading restraint 1564 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HB1 )) ((resid 38 and name HN )) 4.57 2.77 0.46 restraint successfully read: 1564 reading restraint 1565 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HG1 )) ((resid 38 and name HN )) 4.63 2.83 0.46 restraint successfully read: 1565 reading restraint 1566 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HG1 )) ((resid 39 and name HN )) 4.74 2.94 0.47 restraint successfully read: 1566 reading restraint 1567 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HD2* )) ((resid 42 and name HN )) 4.69 2.89 0.47 restraint successfully read: 1567 reading restraint 1568 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HD1* )) ((resid 42 and name HN )) 4.57 2.77 0.46 restraint successfully read: 1568 reading restraint 1569 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 104 and name HN )) 5.29 3.49 0.53 restraint successfully read: 1569 reading restraint 1570 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG1 )) ((resid 43 and name HN )) 5.12 3.32 0.51 restraint successfully read: 1570 reading restraint 1571 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG1 )) ((resid 104 and name HN )) 5.52 3.72 0.55 restraint successfully read: 1571 reading restraint 1572 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD1* )) ((resid 46 and name HN )) 5.06 3.26 0.51 restraint successfully read: 1572 reading restraint 1573 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 52 and name HN )) 4.83 3.03 0.48 restraint successfully read: 1573 reading restraint 1574 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HG2 )) ((resid 54 and name HN )) 5.17 3.37 0.52 restraint successfully read: 1574 reading restraint 1575 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 55 and name HN )) 4.49 2.69 0.45 restraint successfully read: 1575 reading restraint 1576 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD2* )) ((resid 59 and name HN )) 4.63 2.83 0.46 restraint successfully read: 1576 reading restraint 1577 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 60 and name HB1 )) ((resid 61 and name HN )) 4.41 2.61 0.44 restraint successfully read: 1577 reading restraint 1578 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HB )) ((resid 64 and name HN )) 4.37 2.57 0.44 restraint successfully read: 1578 reading restraint 1579 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HD2 )) ((resid 66 and name HN )) 5.22 3.42 0.52 restraint successfully read: 1579 reading restraint 1580 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HD1 )) ((resid 66 and name HN )) 5.22 3.42 0.52 restraint successfully read: 1580 reading restraint 1581 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 67 and name HN )) 3.64 1.84 0.36 restraint successfully read: 1581 reading restraint 1582 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 67 and name HN )) 3.65 1.85 0.37 restraint successfully read: 1582 reading restraint 1583 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 68 and name HB2 )) ((resid 69 and name HN )) 3.94 2.14 0.39 restraint successfully read: 1583 reading restraint 1584 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG1 )) ((resid 32 and name HN )) 6.00 4.20 0.60 restraint successfully read: 1584 reading restraint 1585 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HG2 )) ((resid 72 and name HN )) 6.20 4.40 0.62 restraint successfully read: 1585 reading restraint 1586 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HG1 )) ((resid 72 and name HN )) 6.20 4.40 0.62 restraint successfully read: 1586 reading restraint 1587 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 72 and name HB1 )) ((resid 73 and name HN )) 4.77 2.97 0.48 restraint successfully read: 1587 reading restraint 1588 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB2 )) ((resid 75 and name HN )) 4.44 2.64 0.44 restraint successfully read: 1588 reading restraint 1589 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 78 and name HN )) 4.88 3.08 0.49 restraint successfully read: 1589 reading restraint 1590 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 81 and name HN )) 4.68 2.88 0.47 restraint successfully read: 1590 reading restraint 1591 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HG )) ((resid 85 and name HN )) 6.11 4.31 0.61 restraint successfully read: 1591 reading restraint 1592 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HG2 )) ((resid 86 and name HN )) 5.08 3.28 0.51 restraint successfully read: 1592 reading restraint 1593 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HG1 )) ((resid 86 and name HN )) 5.08 3.28 0.51 restraint successfully read: 1593 reading restraint 1594 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD2* )) ((resid 92 and name HN )) 5.14 3.34 0.51 restraint successfully read: 1594 reading restraint 1595 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HG )) ((resid 94 and name HN )) 4.37 2.57 0.44 restraint successfully read: 1595 reading restraint 1596 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HG2 )) ((resid 95 and name HN )) 5.75 3.95 0.57 restraint successfully read: 1596 reading restraint 1597 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HG1 )) ((resid 95 and name HN )) 5.75 3.95 0.57 restraint successfully read: 1597 reading restraint 1598 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 95 and name HG2* )) ((resid 96 and name HN )) 3.69 1.89 0.37 restraint successfully read: 1598 reading restraint 1599 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HB2 )) ((resid 98 and name HN )) 4.47 2.67 0.45 restraint successfully read: 1599 reading restraint 1600 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HN )) ((resid 97 and name HB1 )) 3.55 1.75 0.35 restraint successfully read: 1600 reading restraint 1601 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HG2 )) ((resid 106 and name HN )) 5.13 3.33 0.51 restraint successfully read: 1601 reading restraint 1602 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HG1 )) ((resid 106 and name HN )) 5.54 3.74 0.55 restraint successfully read: 1602 reading restraint 1603 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HB2 )) ((resid 109 and name HN )) 4.03 2.23 0.40 restraint successfully read: 1603 reading restraint 1604 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 111 and name HN )) 3.83 2.03 0.38 restraint successfully read: 1604 reading restraint 1605 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HD1* )) ((resid 112 and name HN )) 4.84 3.04 0.48 restraint successfully read: 1605 reading restraint 1606 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HB2 )) ((resid 114 and name HN )) 4.49 2.69 0.45 restraint successfully read: 1606 reading restraint 1607 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HD2* )) ((resid 115 and name HN )) 4.60 2.80 0.46 restraint successfully read: 1607 reading restraint 1608 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HD1* )) ((resid 115 and name HN )) 4.95 3.15 0.49 restraint successfully read: 1608 reading restraint 1609 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HN )) ((resid 115 and name HG2* )) 4.37 2.57 0.44 restraint successfully read: 1609 reading restraint 1610 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG2* )) ((resid 116 and name HN )) 4.64 2.84 0.46 restraint successfully read: 1610 reading restraint 1611 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 117 and name HN )) 3.87 2.07 0.39 restraint successfully read: 1611 reading restraint 1612 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 120 and name HN )) 4.13 2.33 0.41 restraint successfully read: 1612 reading restraint 1613 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HD1* )) ((resid 118 and name HN )) 4.39 2.59 0.44 restraint successfully read: 1613 reading restraint 1614 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HD2* )) ((resid 118 and name HN )) 4.64 2.84 0.46 restraint successfully read: 1614 reading restraint 1615 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HB2 )) ((resid 119 and name HN )) 4.34 2.54 0.43 restraint successfully read: 1615 reading restraint 1616 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HG1 )) ((resid 120 and name HN )) 5.06 3.26 0.51 restraint successfully read: 1616 reading restraint 1617 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HD1 )) ((resid 120 and name HN )) 4.85 3.05 0.48 restraint successfully read: 1617 reading restraint 1618 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HG2* )) ((resid 121 and name HN )) 3.74 1.94 0.37 restraint successfully read: 1618 reading restraint 1619 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HG2* )) ((resid 122 and name HN )) 4.25 2.45 0.43 restraint successfully read: 1619 reading restraint 1620 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HD1* )) ((resid 125 and name HN )) 4.94 3.14 0.49 restraint successfully read: 1620 reading restraint 1621 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HA )) ((resid 16 and name HN )) 4.43 2.63 0.44 restraint successfully read: 1621 reading restraint 1622 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HA )) ((resid 16 and name HB1 )) 4.43 2.63 0.44 restraint successfully read: 1622 reading restraint 1623 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HA )) ((resid 17 and name HN )) 4.72 2.92 0.47 restraint successfully read: 1623 reading restraint 1624 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 17 and name HB )) 3.79 1.99 0.38 restraint successfully read: 1624 reading restraint 1625 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 15 and name HG2 )) 3.41 1.61 0.34 restraint successfully read: 1625 reading restraint 1626 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 18 and name HB )) 3.75 1.95 0.38 restraint successfully read: 1626 reading restraint 1627 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 17 and name HN )) 4.79 2.99 0.48 restraint successfully read: 1627 reading restraint 1628 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 19 and name HN )) 5.31 3.51 0.53 restraint successfully read: 1628 reading restraint 1629 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HA )) ((resid 18 and name HN )) 4.81 3.01 0.48 restraint successfully read: 1629 reading restraint 1630 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HA )) ((resid 19 and name HB )) 3.54 1.74 0.35 restraint successfully read: 1630 reading restraint 1631 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 20 and name HN )) 4.70 2.90 0.47 restraint successfully read: 1631 reading restraint 1632 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 20 and name HB2 )) 4.47 2.67 0.45 restraint successfully read: 1632 reading restraint 1633 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 20 and name HB1 )) 4.47 2.67 0.45 restraint successfully read: 1633 reading restraint 1634 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 21 and name HB2 )) 4.29 2.49 0.43 restraint successfully read: 1634 reading restraint 1635 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 21 and name HB1 )) 5.19 3.39 0.52 restraint successfully read: 1635 reading restraint 1636 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 20 and name HN )) 4.95 3.15 0.49 restraint successfully read: 1636 reading restraint 1637 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HA )) ((resid 22 and name HB )) 3.89 2.09 0.39 restraint successfully read: 1637 reading restraint 1638 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HA )) ((resid 23 and name HB )) 4.12 2.32 0.41 restraint successfully read: 1638 reading restraint 1639 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 24 and name HB2 )) 4.40 2.60 0.44 restraint successfully read: 1639 reading restraint 1640 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 24 and name HB1 )) 4.40 2.60 0.44 restraint successfully read: 1640 reading restraint 1641 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HA )) ((resid 39 and name HN )) 5.19 3.39 0.52 restraint successfully read: 1641 reading restraint 1642 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HA )) ((resid 40 and name HB2 )) 3.88 2.08 0.39 restraint successfully read: 1642 reading restraint 1643 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HA )) ((resid 40 and name HB1 )) 3.88 2.08 0.39 restraint successfully read: 1643 reading restraint 1644 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 40 and name HN )) 4.89 3.09 0.49 restraint successfully read: 1644 reading restraint 1645 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 41 and name HB2 )) 3.63 1.83 0.36 restraint successfully read: 1645 reading restraint 1646 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 41 and name HB1 )) 5.08 3.28 0.51 restraint successfully read: 1646 reading restraint 1647 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HA )) ((resid 43 and name HN )) 4.40 2.60 0.44 restraint successfully read: 1647 reading restraint 1648 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HA )) ((resid 43 and name HB* )) 3.57 1.77 0.36 restraint successfully read: 1648 reading restraint 1649 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 44 and name HB2 )) 4.16 2.36 0.42 restraint successfully read: 1649 reading restraint 1650 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 44 and name HB1 )) 4.16 2.36 0.42 restraint successfully read: 1650 reading restraint 1651 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 45 and name HB2 )) 3.28 1.48 0.33 restraint successfully read: 1651 reading restraint 1652 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 45 and name HB1 )) 5.18 3.38 0.52 restraint successfully read: 1652 reading restraint 1653 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HA )) ((resid 45 and name HN )) 4.82 3.02 0.48 restraint successfully read: 1653 reading restraint 1654 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HA )) ((resid 52 and name HB1 )) 5.28 3.48 0.53 restraint successfully read: 1654 reading restraint 1655 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HA )) ((resid 52 and name HB2 )) 4.33 2.53 0.43 restraint successfully read: 1655 reading restraint 1656 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HB2 )) 4.39 2.59 0.44 restraint successfully read: 1656 reading restraint 1657 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HB1 )) 4.39 2.59 0.44 restraint successfully read: 1657 reading restraint 1658 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HA )) ((resid 53 and name HN )) 5.55 3.75 0.56 restraint successfully read: 1658 reading restraint 1659 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HA )) ((resid 54 and name HB2 )) 4.37 2.57 0.44 restraint successfully read: 1659 reading restraint 1660 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HA )) ((resid 54 and name HB1 )) 4.37 2.57 0.44 restraint successfully read: 1660 reading restraint 1661 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HA )) ((resid 55 and name HB1 )) 4.56 2.76 0.46 restraint successfully read: 1661 reading restraint 1662 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HA )) ((resid 55 and name HB2 )) 5.08 3.28 0.51 restraint successfully read: 1662 reading restraint 1663 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HA )) ((resid 56 and name HN )) 4.21 2.41 0.42 restraint successfully read: 1663 reading restraint 1664 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HA )) ((resid 56 and name HB1 )) 4.07 2.27 0.41 restraint successfully read: 1664 reading restraint 1665 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HA )) ((resid 57 and name HB2 )) 4.43 2.63 0.44 restraint successfully read: 1665 reading restraint 1666 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HA )) ((resid 57 and name HB1 )) 4.43 2.63 0.44 restraint successfully read: 1666 reading restraint 1667 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HA )) ((resid 76 and name HB2 )) 4.69 2.89 0.47 restraint successfully read: 1667 reading restraint 1668 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HA )) ((resid 76 and name HB1 )) 4.69 2.89 0.47 restraint successfully read: 1668 reading restraint 1669 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HB1 )) 4.91 3.11 0.49 restraint successfully read: 1669 reading restraint 1670 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HB2 )) 4.21 2.41 0.42 restraint successfully read: 1670 reading restraint 1671 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HA )) ((resid 77 and name HN )) 5.37 3.57 0.54 restraint successfully read: 1671 reading restraint 1672 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HA )) ((resid 78 and name HB2 )) 4.14 2.34 0.41 restraint successfully read: 1672 reading restraint 1673 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HA )) ((resid 78 and name HB1 )) 4.14 2.34 0.41 restraint successfully read: 1673 reading restraint 1674 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB2 )) ((resid 76 and name HA )) 5.12 3.32 0.51 restraint successfully read: 1674 reading restraint 1675 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HA )) ((resid 80 and name HN )) 5.53 3.73 0.55 restraint successfully read: 1675 reading restraint 1676 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HA )) ((resid 80 and name HB )) 4.01 2.21 0.40 restraint successfully read: 1676 reading restraint 1677 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HA )) ((resid 82 and name HN )) 4.26 2.46 0.43 restraint successfully read: 1677 reading restraint 1678 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 82 and name HN )) 4.71 2.91 0.47 restraint successfully read: 1678 reading restraint 1679 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 83 and name HB1 )) 3.92 2.12 0.39 restraint successfully read: 1679 reading restraint 1680 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 83 and name HB2 )) 4.76 2.96 0.48 restraint successfully read: 1680 reading restraint 1681 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 84 and name HN )) 4.81 3.01 0.48 restraint successfully read: 1681 reading restraint 1682 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 84 and name HB2 )) 3.81 2.01 0.38 restraint successfully read: 1682 reading restraint 1683 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 84 and name HB1 )) 4.47 2.67 0.45 restraint successfully read: 1683 reading restraint 1684 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HA )) ((resid 85 and name HB2 )) 4.39 2.59 0.44 restraint successfully read: 1684 reading restraint 1685 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HA )) ((resid 85 and name HB1 )) 4.39 2.59 0.44 restraint successfully read: 1685 reading restraint 1686 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HA )) ((resid 87 and name HN )) 4.16 2.36 0.42 restraint successfully read: 1686 reading restraint 1687 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 87 and name HB1 )) 4.55 2.75 0.46 restraint successfully read: 1687 reading restraint 1688 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 87 and name HB2 )) 4.21 2.41 0.42 restraint successfully read: 1688 reading restraint 1689 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HA )) ((resid 85 and name HE )) 5.28 3.48 0.53 restraint successfully read: 1689 reading restraint 1690 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 92 and name HN )) 5.31 3.51 0.53 restraint successfully read: 1690 reading restraint 1691 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HA )) ((resid 101 and name HB2 )) 4.76 2.96 0.48 restraint successfully read: 1691 reading restraint 1692 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HA )) ((resid 102 and name HN )) 5.51 3.71 0.55 restraint successfully read: 1692 reading restraint 1693 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HA )) ((resid 101 and name HN )) 4.10 2.30 0.41 restraint successfully read: 1693 reading restraint 1694 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HA )) ((resid 102 and name HN )) 3.97 2.17 0.40 restraint successfully read: 1694 reading restraint 1695 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HA )) ((resid 102 and name HB2 )) 3.71 1.91 0.37 restraint successfully read: 1695 reading restraint 1696 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HA )) ((resid 102 and name HB1 )) 3.02 1.22 0.30 restraint successfully read: 1696 reading restraint 1697 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HG1 )) ((resid 76 and name HA )) 5.02 3.22 0.50 restraint successfully read: 1697 reading restraint 1698 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HA )) ((resid 110 and name HB )) 3.95 2.15 0.40 restraint successfully read: 1698 reading restraint 1699 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HA )) ((resid 111 and name HB1 )) 3.61 1.81 0.36 restraint successfully read: 1699 reading restraint 1700 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HA )) ((resid 111 and name HB2 )) 3.48 1.68 0.35 restraint successfully read: 1700 reading restraint 1701 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 111 and name HN )) 4.98 3.18 0.50 restraint successfully read: 1701 reading restraint 1702 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 112 and name HN )) 4.84 3.04 0.48 restraint successfully read: 1702 reading restraint 1703 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 113 and name HN )) 4.56 2.76 0.46 restraint successfully read: 1703 reading restraint 1704 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HA )) ((resid 113 and name HB1 )) 4.54 2.74 0.45 restraint successfully read: 1704 reading restraint 1705 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HA )) ((resid 113 and name HB2 )) 4.41 2.61 0.44 restraint successfully read: 1705 reading restraint 1706 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HA )) ((resid 114 and name HN )) 5.14 3.34 0.51 restraint successfully read: 1706 reading restraint 1707 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HA )) ((resid 113 and name HN )) 4.93 3.13 0.49 restraint successfully read: 1707 reading restraint 1708 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HA )) ((resid 114 and name HB2 )) 4.11 2.31 0.41 restraint successfully read: 1708 reading restraint 1709 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HA )) ((resid 114 and name HB1 )) 5.01 3.21 0.50 restraint successfully read: 1709 reading restraint 1710 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HB1 )) ((resid 115 and name HA )) 5.61 3.81 0.56 restraint successfully read: 1710 reading restraint 1711 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HA )) ((resid 115 and name HN )) 4.93 3.13 0.49 restraint successfully read: 1711 reading restraint 1712 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HA )) ((resid 115 and name HB )) 3.80 2.00 0.38 restraint successfully read: 1712 reading restraint 1713 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HA )) ((resid 116 and name HB )) 3.48 1.68 0.35 restraint successfully read: 1713 reading restraint 1714 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HA )) ((resid 117 and name HB2 )) 3.84 2.04 0.38 restraint successfully read: 1714 reading restraint 1715 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HA )) ((resid 117 and name HB1 )) 3.92 2.12 0.39 restraint successfully read: 1715 reading restraint 1716 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HA )) ((resid 115 and name HG1* )) 3.08 1.28 0.31 restraint successfully read: 1716 reading restraint 1717 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HA )) ((resid 118 and name HB2 )) 4.51 2.71 0.45 restraint successfully read: 1717 reading restraint 1718 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HA )) ((resid 118 and name HB1 )) 4.08 2.28 0.41 restraint successfully read: 1718 reading restraint 1719 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 119 and name HN )) 4.47 2.67 0.45 restraint successfully read: 1719 reading restraint 1720 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 119 and name HB2 )) 3.30 1.50 0.33 restraint successfully read: 1720 reading restraint 1721 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 119 and name HB1 )) 4.29 2.49 0.43 restraint successfully read: 1721 reading restraint 1722 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HA )) ((resid 120 and name HB )) 4.76 2.96 0.48 restraint successfully read: 1722 reading restraint 1723 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HA )) ((resid 120 and name HN )) 4.91 3.11 0.49 restraint successfully read: 1723 reading restraint 1724 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HA )) ((resid 121 and name HN )) 4.15 2.35 0.42 restraint successfully read: 1724 reading restraint 1725 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HA )) ((resid 121 and name HB )) 5.26 3.46 0.53 restraint successfully read: 1725 reading restraint 1726 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HA )) ((resid 121 and name HN )) 4.52 2.72 0.45 restraint successfully read: 1726 reading restraint 1727 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HA )) ((resid 122 and name HN )) 3.77 1.97 0.38 restraint successfully read: 1727 reading restraint 1728 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HA )) ((resid 122 and name HB* )) 3.48 1.68 0.35 restraint successfully read: 1728 reading restraint 1729 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HA )) ((resid 123 and name HB2 )) 4.79 2.99 0.48 restraint successfully read: 1729 reading restraint 1730 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HA )) ((resid 123 and name HB1 )) 4.79 2.99 0.48 restraint successfully read: 1730 reading restraint 1731 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB2 )) ((resid 15 and name HB2 )) 4.63 2.83 0.46 restraint successfully read: 1731 reading restraint 1732 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB1 )) ((resid 15 and name HB2 )) 4.63 2.83 0.46 restraint successfully read: 1732 reading restraint 1733 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 17 and name HG2* )) 4.28 2.48 0.43 restraint successfully read: 1733 reading restraint 1734 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 18 and name HG2* )) 4.43 2.63 0.44 restraint successfully read: 1734 reading restraint 1735 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 41 and name HD1* )) 3.58 1.78 0.36 restraint successfully read: 1735 reading restraint 1736 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 38 and name HG2 )) 5.36 3.56 0.54 restraint successfully read: 1736 reading restraint 1737 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 18 and name HG2* )) 4.03 2.23 0.40 restraint successfully read: 1737 reading restraint 1738 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 17 and name HG2* )) 4.54 2.74 0.45 restraint successfully read: 1738 reading restraint 1739 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 38 and name HB1 )) 4.52 2.72 0.45 restraint successfully read: 1739 reading restraint 1740 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 37 and name HG1 )) 3.80 2.00 0.38 restraint successfully read: 1740 reading restraint 1741 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 37 and name HG2 )) 3.40 1.60 0.34 restraint successfully read: 1741 reading restraint 1742 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 17 and name HG1 )) 4.55 2.75 0.46 restraint successfully read: 1742 reading restraint 1743 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 17 and name HG1 )) 4.99 3.19 0.50 restraint successfully read: 1743 reading restraint 1744 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HN )) ((resid 14 and name HB* )) 4.76 2.96 0.48 restraint successfully read: 1744 reading restraint 1745 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 15 and name HG2 )) 4.70 2.90 0.47 restraint successfully read: 1745 reading restraint 1746 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 18 and name HG2* )) 3.79 1.99 0.38 restraint successfully read: 1746 reading restraint 1747 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 18 and name HG1* )) 4.86 3.06 0.49 restraint successfully read: 1747 reading restraint 1748 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 15 and name HG1 )) 4.70 2.90 0.47 restraint successfully read: 1748 reading restraint 1749 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HG1 )) ((resid 37 and name HB2 )) 4.61 2.81 0.46 restraint successfully read: 1749 reading restraint 1750 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HA )) ((resid 16 and name HG1 )) 4.69 2.89 0.47 restraint successfully read: 1750 reading restraint 1751 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB2 )) ((resid 17 and name HA )) 5.23 3.43 0.52 restraint successfully read: 1751 reading restraint 1752 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 21 and name HG )) 5.49 3.69 0.55 restraint successfully read: 1752 reading restraint 1753 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 41 and name HD1* )) 5.10 3.30 0.51 restraint successfully read: 1753 reading restraint 1754 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 41 and name HD2* )) 5.69 3.89 0.57 restraint successfully read: 1754 reading restraint 1755 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 115 and name HG2* )) 5.89 4.09 0.59 restraint successfully read: 1755 reading restraint 1756 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HB )) ((resid 41 and name HD1* )) 4.07 2.27 0.41 restraint successfully read: 1756 reading restraint 1757 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 41 and name HD2* )) 3.43 1.63 0.34 restraint successfully read: 1757 reading restraint 1758 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 114 and name HD1* )) 3.01 1.21 0.30 restraint successfully read: 1758 reading restraint 1759 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 21 and name HD2* )) 3.86 2.06 0.39 restraint successfully read: 1759 reading restraint 1760 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 114 and name HG )) 4.23 2.43 0.42 restraint successfully read: 1760 reading restraint 1761 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 21 and name HG )) 3.98 2.18 0.40 restraint successfully read: 1761 reading restraint 1762 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 114 and name HB2 )) 4.11 2.31 0.41 restraint successfully read: 1762 reading restraint 1763 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HB )) ((resid 21 and name HG )) 5.58 3.78 0.56 restraint successfully read: 1763 reading restraint 1764 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HB )) ((resid 114 and name HB2 )) 5.91 4.11 0.59 restraint successfully read: 1764 reading restraint 1765 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 20 and name HE3 )) 4.43 2.63 0.44 restraint successfully read: 1765 reading restraint 1766 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 20 and name HE3 )) 3.60 1.80 0.36 restraint successfully read: 1766 reading restraint 1767 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 20 and name HZ3 )) 4.27 2.47 0.43 restraint successfully read: 1767 reading restraint 1768 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 21 and name HN )) 4.58 2.78 0.46 restraint successfully read: 1768 reading restraint 1769 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 40 and name HE* )) 3.69 1.89 0.37 restraint successfully read: 1769 reading restraint 1770 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 40 and name HE* )) 3.82 2.02 0.38 restraint successfully read: 1770 reading restraint 1771 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 40 and name HD* )) 3.51 1.71 0.35 restraint successfully read: 1771 reading restraint 1772 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 58 and name HD2* )) 3.68 1.88 0.37 restraint successfully read: 1772 reading restraint 1773 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 21 and name HG )) 4.64 2.84 0.46 restraint successfully read: 1773 reading restraint 1774 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 18 and name HA )) 4.47 2.67 0.45 restraint successfully read: 1774 reading restraint 1775 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 41 and name HD2* )) 3.44 1.64 0.34 restraint successfully read: 1775 reading restraint 1776 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 21 and name HD1* )) 3.86 2.06 0.39 restraint successfully read: 1776 reading restraint 1777 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HB )) ((resid 41 and name HD2* )) 4.55 2.75 0.46 restraint successfully read: 1777 reading restraint 1778 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 34 and name HD1* )) 3.41 1.61 0.34 restraint successfully read: 1778 reading restraint 1779 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 58 and name HD2* )) 3.24 1.44 0.32 restraint successfully read: 1779 reading restraint 1780 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 27 and name HD2* )) 3.28 1.48 0.33 restraint successfully read: 1780 reading restraint 1781 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 41 and name HD2* )) 3.63 1.83 0.36 restraint successfully read: 1781 reading restraint 1782 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD2* )) ((resid 121 and name HG2* )) 3.36 1.56 0.34 restraint successfully read: 1782 reading restraint 1783 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 21 and name HD1* )) 4.52 2.72 0.45 restraint successfully read: 1783 reading restraint 1784 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HA )) ((resid 22 and name HG2* )) 4.10 2.30 0.41 restraint successfully read: 1784 reading restraint 1785 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HB )) ((resid 19 and name HB )) 4.78 2.98 0.48 restraint successfully read: 1785 reading restraint 1786 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB2 )) ((resid 19 and name HB )) 5.27 3.47 0.53 restraint successfully read: 1786 reading restraint 1787 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HG2* )) ((resid 22 and name HG2* )) 4.36 2.56 0.44 restraint successfully read: 1787 reading restraint 1788 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HG2* )) ((resid 22 and name HB )) 4.68 2.88 0.47 restraint successfully read: 1788 reading restraint 1789 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HB )) ((resid 19 and name HG2* )) 5.57 3.77 0.56 restraint successfully read: 1789 reading restraint 1790 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HA )) ((resid 19 and name HG2* )) 4.74 2.94 0.47 restraint successfully read: 1790 reading restraint 1791 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HG2* )) ((resid 20 and name HA )) 4.45 2.65 0.44 restraint successfully read: 1791 reading restraint 1792 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE3 )) ((resid 21 and name HD2* )) 4.00 2.20 0.40 restraint successfully read: 1792 reading restraint 1793 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HD1 )) ((resid 21 and name HD2* )) 5.83 4.03 0.58 restraint successfully read: 1793 reading restraint 1794 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ3 )) ((resid 21 and name HD2* )) 4.29 2.49 0.43 restraint successfully read: 1794 reading restraint 1795 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 21 and name HD2* )) 5.09 3.29 0.51 restraint successfully read: 1795 reading restraint 1796 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD1* )) ((resid 27 and name HN )) 5.14 3.34 0.51 restraint successfully read: 1796 reading restraint 1797 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE3 )) ((resid 21 and name HD1* )) 4.54 2.74 0.45 restraint successfully read: 1797 reading restraint 1798 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 27 and name HD2* )) 4.89 3.09 0.49 restraint successfully read: 1798 reading restraint 1799 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 24 and name HD1* )) 4.09 2.29 0.41 restraint successfully read: 1799 reading restraint 1800 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB1 )) ((resid 27 and name HD2* )) 4.10 2.30 0.41 restraint successfully read: 1800 reading restraint 1801 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB1 )) ((resid 27 and name HB1 )) 4.64 2.84 0.46 restraint successfully read: 1801 reading restraint 1802 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HG )) ((resid 27 and name HD2* )) 4.34 2.54 0.43 restraint successfully read: 1802 reading restraint 1803 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 27 and name HD2* )) 4.03 2.23 0.40 restraint successfully read: 1803 reading restraint 1804 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 114 and name HD2* )) 3.91 2.11 0.39 restraint successfully read: 1804 reading restraint 1805 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD1* )) ((resid 27 and name HD2* )) 2.90 1.10 0.29 restraint successfully read: 1805 reading restraint 1806 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 24 and name HD1* )) 3.43 1.63 0.34 restraint successfully read: 1806 reading restraint 1807 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 21 and name HD2* )) 4.96 3.16 0.50 restraint successfully read: 1807 reading restraint 1808 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HA )) ((resid 21 and name HD1* )) 5.18 3.38 0.52 restraint successfully read: 1808 reading restraint 1809 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 54 and name HA )) 4.73 2.93 0.47 restraint successfully read: 1809 reading restraint 1810 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HA )) ((resid 26 and name HN )) 4.96 3.16 0.50 restraint successfully read: 1810 reading restraint 1811 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 29 and name HN )) 4.49 2.69 0.45 restraint successfully read: 1811 reading restraint 1812 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 24 and name HN )) 4.92 3.12 0.49 restraint successfully read: 1812 reading restraint 1813 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HA )) ((resid 27 and name HB1 )) 4.52 2.72 0.45 restraint successfully read: 1813 reading restraint 1814 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 23 and name HG2* )) 4.81 3.01 0.48 restraint successfully read: 1814 reading restraint 1815 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HA )) ((resid 22 and name HD1* )) 3.47 1.67 0.35 restraint successfully read: 1815 reading restraint 1816 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 30 and name HD2 )) 3.69 1.89 0.37 restraint successfully read: 1816 reading restraint 1817 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 22 and name HD1* )) 4.83 3.03 0.48 restraint successfully read: 1817 reading restraint 1818 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 27 and name HG )) 4.77 2.97 0.48 restraint successfully read: 1818 reading restraint 1819 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 30 and name HG2 )) 5.03 3.23 0.50 restraint successfully read: 1819 reading restraint 1820 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 27 and name HB1 )) 5.19 3.39 0.52 restraint successfully read: 1820 reading restraint 1821 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HG2* )) ((resid 22 and name HD1* )) 4.51 2.71 0.45 restraint successfully read: 1821 reading restraint 1822 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HA )) ((resid 25 and name HN )) 4.60 2.80 0.46 restraint successfully read: 1822 reading restraint 1823 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HG2* )) ((resid 25 and name HN )) 4.98 3.18 0.50 restraint successfully read: 1823 reading restraint 1824 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HD1 )) ((resid 23 and name HG2* )) 4.37 2.57 0.44 restraint successfully read: 1824 reading restraint 1825 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HN )) ((resid 23 and name HG2* )) 5.18 3.38 0.52 restraint successfully read: 1825 reading restraint 1826 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 23 and name HG2* )) 5.41 3.61 0.54 restraint successfully read: 1826 reading restraint 1827 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 23 and name HA )) 3.83 2.03 0.38 restraint successfully read: 1827 reading restraint 1828 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HG2* )) ((resid 24 and name HD2* )) 3.77 1.97 0.38 restraint successfully read: 1828 reading restraint 1829 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HG2* )) ((resid 24 and name HD1* )) 4.57 2.77 0.46 restraint successfully read: 1829 reading restraint 1830 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HB )) ((resid 23 and name HG2* )) 4.62 2.82 0.46 restraint successfully read: 1830 reading restraint 1831 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HB )) ((resid 23 and name HA )) 4.94 3.14 0.49 restraint successfully read: 1831 reading restraint 1832 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HA )) ((resid 24 and name HA )) 4.78 2.98 0.48 restraint successfully read: 1832 reading restraint 1833 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 54 and name HD1* )) 3.62 1.82 0.36 restraint successfully read: 1833 reading restraint 1834 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD1* )) ((resid 58 and name HD1* )) 4.00 2.20 0.40 restraint successfully read: 1834 reading restraint 1835 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 58 and name HA )) 4.82 3.02 0.48 restraint successfully read: 1835 reading restraint 1836 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HA )) ((resid 26 and name HN )) 5.60 3.80 0.56 restraint successfully read: 1836 reading restraint 1837 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 57 and name HE )) 4.89 3.09 0.49 restraint successfully read: 1837 reading restraint 1838 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 24 and name HD2* )) 5.99 4.19 0.60 restraint successfully read: 1838 reading restraint 1839 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 25 and name HA2 )) 5.20 3.40 0.52 restraint successfully read: 1839 reading restraint 1840 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 25 and name HA2 )) ((resid 26 and name HG1* )) 5.22 3.42 0.52 restraint successfully read: 1840 reading restraint 1841 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 25 and name HA2 )) ((resid 26 and name HG2* )) 5.54 3.74 0.55 restraint successfully read: 1841 reading restraint 1842 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HG )) ((resid 26 and name HG2* )) 5.22 3.42 0.52 restraint successfully read: 1842 reading restraint 1843 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HG )) ((resid 26 and name HG2* )) 5.03 3.23 0.50 restraint successfully read: 1843 reading restraint 1844 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 25 and name HA1 )) ((resid 26 and name HG1* )) 4.17 2.37 0.42 restraint successfully read: 1844 reading restraint 1845 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 53 and name HA )) 4.46 2.66 0.45 restraint successfully read: 1845 reading restraint 1846 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 26 and name HG1* )) 5.20 3.40 0.52 restraint successfully read: 1846 reading restraint 1847 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 50 and name HA )) 5.61 3.81 0.56 restraint successfully read: 1847 reading restraint 1848 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HA )) ((resid 26 and name HG2* )) 5.13 3.33 0.51 restraint successfully read: 1848 reading restraint 1849 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 25 and name HA1 )) ((resid 26 and name HG2* )) 5.54 3.74 0.55 restraint successfully read: 1849 reading restraint 1850 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG2* )) ((resid 54 and name HA )) 3.91 2.11 0.39 restraint successfully read: 1850 reading restraint 1851 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 50 and name HG1* )) 3.32 1.52 0.33 restraint successfully read: 1851 reading restraint 1852 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG2* )) ((resid 27 and name HB1 )) 4.35 2.55 0.44 restraint successfully read: 1852 reading restraint 1853 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG2* )) ((resid 27 and name HB2 )) 4.15 2.35 0.42 restraint successfully read: 1853 reading restraint 1854 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB2 )) ((resid 27 and name HB2 )) 4.62 2.82 0.46 restraint successfully read: 1854 reading restraint 1855 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HB2 )) ((resid 50 and name HB )) 5.21 3.41 0.52 restraint successfully read: 1855 reading restraint 1856 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB2 )) ((resid 27 and name HB1 )) 4.46 2.66 0.45 restraint successfully read: 1856 reading restraint 1857 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HA )) ((resid 27 and name HB2 )) 5.57 3.77 0.56 restraint successfully read: 1857 reading restraint 1858 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HA )) ((resid 27 and name HB2 )) 6.05 4.25 0.61 restraint successfully read: 1858 reading restraint 1859 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HA )) ((resid 27 and name HA )) 4.70 2.90 0.47 restraint successfully read: 1859 reading restraint 1860 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG11 )) ((resid 27 and name HD2* )) 3.77 1.97 0.38 restraint successfully read: 1860 reading restraint 1861 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB2 )) ((resid 27 and name HD2* )) 3.78 1.98 0.38 restraint successfully read: 1861 reading restraint 1862 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD2* )) ((resid 50 and name HG2* )) 3.98 2.18 0.40 restraint successfully read: 1862 reading restraint 1863 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HA )) ((resid 27 and name HD2* )) 4.51 2.71 0.45 restraint successfully read: 1863 reading restraint 1864 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD2* )) ((resid 40 and name HD* )) 4.55 2.75 0.46 restraint successfully read: 1864 reading restraint 1865 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD2* )) ((resid 40 and name HE* )) 3.84 2.04 0.38 restraint successfully read: 1865 reading restraint 1866 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD2* )) ((resid 40 and name HZ )) 4.24 2.44 0.42 restraint successfully read: 1866 reading restraint 1867 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HN )) ((resid 27 and name HD2* )) 4.82 3.02 0.48 restraint successfully read: 1867 reading restraint 1868 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HN )) ((resid 27 and name HA )) 4.80 3.00 0.48 restraint successfully read: 1868 reading restraint 1869 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HG )) ((resid 50 and name HG1* )) 4.64 2.84 0.46 restraint successfully read: 1869 reading restraint 1870 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD1* )) ((resid 27 and name HG )) 4.58 2.78 0.46 restraint successfully read: 1870 reading restraint 1871 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 28 and name HA )) 4.12 2.32 0.41 restraint successfully read: 1871 reading restraint 1872 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 28 and name HA )) 5.32 3.52 0.53 restraint successfully read: 1872 reading restraint 1873 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD1* )) ((resid 28 and name HB2 )) 5.10 3.30 0.51 restraint successfully read: 1873 reading restraint 1874 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 28 and name HG1 )) 6.20 4.40 0.62 restraint successfully read: 1874 reading restraint 1875 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 64 and name HG2 )) 6.20 4.40 0.62 restraint successfully read: 1875 reading restraint 1876 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 29 and name HA )) ((resid 30 and name HD2 )) 3.19 1.39 0.32 restraint successfully read: 1876 reading restraint 1877 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 29 and name HA )) 3.73 1.93 0.37 restraint successfully read: 1877 reading restraint 1878 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 29 and name HA )) 3.31 1.51 0.33 restraint successfully read: 1878 reading restraint 1879 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 29 and name HB2 )) 3.90 2.10 0.39 restraint successfully read: 1879 reading restraint 1880 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 29 and name HB1 )) 3.90 2.10 0.39 restraint successfully read: 1880 reading restraint 1881 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HA )) ((resid 32 and name HN )) 4.56 2.76 0.46 restraint successfully read: 1881 reading restraint 1882 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB1 )) ((resid 32 and name HN )) 4.39 2.59 0.44 restraint successfully read: 1882 reading restraint 1883 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB1 )) ((resid 40 and name HZ )) 4.83 3.03 0.48 restraint successfully read: 1883 reading restraint 1884 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB1 )) ((resid 40 and name HE* )) 4.77 2.97 0.48 restraint successfully read: 1884 reading restraint 1885 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB2 )) ((resid 40 and name HE* )) 5.26 3.46 0.53 restraint successfully read: 1885 reading restraint 1886 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 29 and name HN )) ((resid 30 and name HD2 )) 5.16 3.36 0.52 restraint successfully read: 1886 reading restraint 1887 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HD2 )) ((resid 40 and name HZ )) 5.52 3.72 0.55 restraint successfully read: 1887 reading restraint 1888 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 29 and name HN )) ((resid 30 and name HD1 )) 5.28 3.48 0.53 restraint successfully read: 1888 reading restraint 1889 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG1 )) ((resid 40 and name HE* )) 4.94 3.14 0.49 restraint successfully read: 1889 reading restraint 1890 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 30 and name HD1 )) 4.66 2.86 0.47 restraint successfully read: 1890 reading restraint 1891 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 30 and name HD1 )) 3.87 2.07 0.39 restraint successfully read: 1891 reading restraint 1892 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 30 and name HD2 )) 4.67 2.87 0.47 restraint successfully read: 1892 reading restraint 1893 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 30 and name HG1 )) 4.79 2.99 0.48 restraint successfully read: 1893 reading restraint 1894 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB1 )) ((resid 34 and name HD1* )) 4.77 2.97 0.48 restraint successfully read: 1894 reading restraint 1895 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB2 )) ((resid 34 and name HD1* )) 4.88 3.08 0.49 restraint successfully read: 1895 reading restraint 1896 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG2 )) ((resid 34 and name HD1* )) 5.28 3.48 0.53 restraint successfully read: 1896 reading restraint 1897 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 29 and name HA )) ((resid 30 and name HG2 )) 4.77 2.97 0.48 restraint successfully read: 1897 reading restraint 1898 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 29 and name HA )) ((resid 30 and name HD1 )) 3.35 1.55 0.34 restraint successfully read: 1898 reading restraint 1899 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HA )) ((resid 34 and name HB )) 5.60 3.80 0.56 restraint successfully read: 1899 reading restraint 1900 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HG2* )) ((resid 34 and name HB )) 6.20 4.40 0.62 restraint successfully read: 1900 reading restraint 1901 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HG2* )) ((resid 35 and name HA )) 4.41 2.61 0.44 restraint successfully read: 1901 reading restraint 1902 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 40 and name HN )) 4.15 2.35 0.42 restraint successfully read: 1902 reading restraint 1903 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 39 and name HN )) 4.94 3.14 0.49 restraint successfully read: 1903 reading restraint 1904 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 40 and name HE* )) 4.88 3.08 0.49 restraint successfully read: 1904 reading restraint 1905 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 40 and name HD* )) 3.70 1.90 0.37 restraint successfully read: 1905 reading restraint 1906 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 36 and name HA )) 4.50 2.70 0.45 restraint successfully read: 1906 reading restraint 1907 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 35 and name HA )) 4.37 2.57 0.44 restraint successfully read: 1907 reading restraint 1908 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 34 and name HD1* )) 4.92 3.12 0.49 restraint successfully read: 1908 reading restraint 1909 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HD1* )) ((resid 40 and name HZ )) 4.49 2.69 0.45 restraint successfully read: 1909 reading restraint 1910 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HD1* )) ((resid 40 and name HE* )) 4.15 2.35 0.42 restraint successfully read: 1910 reading restraint 1911 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HD1* )) ((resid 40 and name HD* )) 4.33 2.53 0.43 restraint successfully read: 1911 reading restraint 1912 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 34 and name HG2* )) 3.94 2.14 0.39 restraint successfully read: 1912 reading restraint 1913 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 37 and name HB2 )) 3.98 2.18 0.40 restraint successfully read: 1913 reading restraint 1914 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 37 and name HG1 )) 4.15 2.35 0.42 restraint successfully read: 1914 reading restraint 1915 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 37 and name HB1 )) 3.54 1.74 0.35 restraint successfully read: 1915 reading restraint 1916 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 40 and name HB2 )) 3.58 1.78 0.36 restraint successfully read: 1916 reading restraint 1917 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 40 and name HB1 )) 3.58 1.78 0.36 restraint successfully read: 1917 reading restraint 1918 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 37 and name HD2 )) 4.08 2.28 0.41 restraint successfully read: 1918 reading restraint 1919 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 37 and name HD1 )) 4.08 2.28 0.41 restraint successfully read: 1919 reading restraint 1920 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HD1 )) ((resid 34 and name HD1* )) 4.68 2.88 0.47 restraint successfully read: 1920 reading restraint 1921 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HD2 )) ((resid 34 and name HD1* )) 4.84 3.04 0.48 restraint successfully read: 1921 reading restraint 1922 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HD1* )) ((resid 40 and name HB2 )) 5.02 3.22 0.50 restraint successfully read: 1922 reading restraint 1923 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG1 )) ((resid 34 and name HD1* )) 4.33 2.53 0.43 restraint successfully read: 1923 reading restraint 1924 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 34 and name HD1* )) 4.04 2.24 0.40 restraint successfully read: 1924 reading restraint 1925 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 34 and name HD1* )) 4.51 2.71 0.45 restraint successfully read: 1925 reading restraint 1926 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG1 )) ((resid 34 and name HG12 )) 4.57 2.77 0.46 restraint successfully read: 1926 reading restraint 1927 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG1 )) ((resid 34 and name HG11 )) 4.57 2.77 0.46 restraint successfully read: 1927 reading restraint 1928 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB2 )) ((resid 38 and name HN )) 5.48 3.68 0.55 restraint successfully read: 1928 reading restraint 1929 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB2 )) ((resid 40 and name HN )) 6.07 4.27 0.61 restraint successfully read: 1929 reading restraint 1930 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HA )) ((resid 37 and name HG2 )) 4.31 2.51 0.43 restraint successfully read: 1930 reading restraint 1931 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB2 )) ((resid 37 and name HD2 )) 5.12 3.32 0.51 restraint successfully read: 1931 reading restraint 1932 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB2 )) ((resid 37 and name HD1 )) 5.12 3.32 0.51 restraint successfully read: 1932 reading restraint 1933 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 37 and name HA )) 4.97 3.17 0.50 restraint successfully read: 1933 reading restraint 1934 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 37 and name HA )) 3.20 1.40 0.32 restraint successfully read: 1934 reading restraint 1935 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HD1* )) ((resid 37 and name HA )) 4.64 2.84 0.46 restraint successfully read: 1935 reading restraint 1936 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 37 and name HA )) 5.50 3.70 0.55 restraint successfully read: 1936 reading restraint 1937 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 37 and name HB2 )) 4.07 2.27 0.41 restraint successfully read: 1937 reading restraint 1938 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 37 and name HB2 )) 3.53 1.73 0.35 restraint successfully read: 1938 reading restraint 1939 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 37 and name HB1 )) 3.93 2.13 0.39 restraint successfully read: 1939 reading restraint 1940 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 37 and name HG2 )) 5.16 3.36 0.52 restraint successfully read: 1940 reading restraint 1941 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 37 and name HG2 )) 4.66 2.86 0.47 restraint successfully read: 1941 reading restraint 1942 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HA )) ((resid 37 and name HG1 )) 4.86 3.06 0.49 restraint successfully read: 1942 reading restraint 1943 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 37 and name HG2 )) 4.86 3.06 0.49 restraint successfully read: 1943 reading restraint 1944 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HA )) ((resid 37 and name HD2 )) 3.26 1.46 0.33 restraint successfully read: 1944 reading restraint 1945 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HA )) ((resid 37 and name HD1 )) 3.26 1.46 0.33 restraint successfully read: 1945 reading restraint 1946 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB1 )) ((resid 37 and name HD1 )) 5.12 3.32 0.51 restraint successfully read: 1946 reading restraint 1947 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB1 )) ((resid 37 and name HD2 )) 5.12 3.32 0.51 restraint successfully read: 1947 reading restraint 1948 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HA )) ((resid 40 and name HD* )) 4.51 2.71 0.45 restraint successfully read: 1948 reading restraint 1949 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HN )) ((resid 37 and name HG2 )) 5.22 3.42 0.52 restraint successfully read: 1949 reading restraint 1950 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HN )) ((resid 37 and name HG1 )) 5.12 3.32 0.51 restraint successfully read: 1950 reading restraint 1951 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 38 and name HA )) 5.63 3.83 0.56 restraint successfully read: 1951 reading restraint 1952 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 38 and name HA )) 3.36 1.56 0.34 restraint successfully read: 1952 reading restraint 1953 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 41 and name HD1* )) 3.96 2.16 0.40 restraint successfully read: 1953 reading restraint 1954 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 111 and name HD2* )) 4.64 2.84 0.46 restraint successfully read: 1954 reading restraint 1955 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HB2 )) ((resid 38 and name HA )) 4.47 2.67 0.45 restraint successfully read: 1955 reading restraint 1956 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 38 and name HG2 )) 3.26 1.46 0.33 restraint successfully read: 1956 reading restraint 1957 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HG2 )) ((resid 41 and name HD1* )) 4.67 2.87 0.47 restraint successfully read: 1957 reading restraint 1958 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HG2 )) ((resid 111 and name HD2* )) 4.05 2.25 0.41 restraint successfully read: 1958 reading restraint 1959 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HB1 )) ((resid 41 and name HD1* )) 6.20 4.40 0.62 restraint successfully read: 1959 reading restraint 1960 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 85 and name HB2 )) 6.20 4.40 0.62 restraint successfully read: 1960 reading restraint 1961 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 85 and name HB1 )) 6.20 4.40 0.62 restraint successfully read: 1961 reading restraint 1962 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HG2 )) ((resid 107 and name HZ )) 5.20 3.40 0.52 restraint successfully read: 1962 reading restraint 1963 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 107 and name HD* )) 4.90 3.10 0.49 restraint successfully read: 1963 reading restraint 1964 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 107 and name HZ )) 4.85 3.05 0.48 restraint successfully read: 1964 reading restraint 1965 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HB2 )) ((resid 107 and name HE* )) 5.28 3.48 0.53 restraint successfully read: 1965 reading restraint 1966 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA2 )) ((resid 95 and name HG2* )) 6.16 4.36 0.62 restraint successfully read: 1966 reading restraint 1967 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA1 )) ((resid 95 and name HG2* )) 6.16 4.36 0.62 restraint successfully read: 1967 reading restraint 1968 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 40 and name HA )) 4.87 3.07 0.49 restraint successfully read: 1968 reading restraint 1969 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HD1* )) ((resid 40 and name HB1 )) 5.02 3.22 0.50 restraint successfully read: 1969 reading restraint 1970 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 41 and name HB2 )) 4.85 3.05 0.48 restraint successfully read: 1970 reading restraint 1971 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 41 and name HA )) 4.16 2.36 0.42 restraint successfully read: 1971 reading restraint 1972 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 41 and name HB1 )) 4.55 2.75 0.46 restraint successfully read: 1972 reading restraint 1973 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB1 )) ((resid 45 and name HD1* )) 4.76 2.96 0.48 restraint successfully read: 1973 reading restraint 1974 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD1* )) ((resid 41 and name HG )) 5.28 3.48 0.53 restraint successfully read: 1974 reading restraint 1975 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HG )) ((resid 45 and name HD1* )) 5.62 3.82 0.56 restraint successfully read: 1975 reading restraint 1976 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD1* )) ((resid 41 and name HD2* )) 3.22 1.42 0.32 restraint successfully read: 1976 reading restraint 1977 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HD2* )) ((resid 45 and name HD1* )) 3.52 1.72 0.35 restraint successfully read: 1977 reading restraint 1978 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 41 and name HD2* )) 4.51 2.71 0.45 restraint successfully read: 1978 reading restraint 1979 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HB )) ((resid 41 and name HD2* )) 4.11 2.31 0.41 restraint successfully read: 1979 reading restraint 1980 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 107 and name HZ )) 5.22 3.42 0.52 restraint successfully read: 1980 reading restraint 1981 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HD* )) ((resid 41 and name HG )) 5.05 3.25 0.51 restraint successfully read: 1981 reading restraint 1982 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HG )) ((resid 107 and name HE* )) 5.12 3.32 0.51 restraint successfully read: 1982 reading restraint 1983 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HD2* )) ((resid 107 and name HE* )) 4.74 2.94 0.47 restraint successfully read: 1983 reading restraint 1984 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HD2* )) ((resid 107 and name HZ )) 4.19 2.39 0.42 restraint successfully read: 1984 reading restraint 1985 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB2 )) ((resid 107 and name HE* )) 4.88 3.08 0.49 restraint successfully read: 1985 reading restraint 1986 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB1 )) ((resid 107 and name HE* )) 5.67 3.87 0.57 restraint successfully read: 1986 reading restraint 1987 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB1 )) ((resid 107 and name HD* )) 4.70 2.90 0.47 restraint successfully read: 1987 reading restraint 1988 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG1 )) ((resid 107 and name HE* )) 4.69 2.89 0.47 restraint successfully read: 1988 reading restraint 1989 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 43 and name HB* )) 5.33 3.53 0.53 restraint successfully read: 1989 reading restraint 1990 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 45 and name HD1* )) 4.70 2.90 0.47 restraint successfully read: 1990 reading restraint 1991 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 101 and name HD1* )) 3.93 2.13 0.39 restraint successfully read: 1991 reading restraint 1992 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB2 )) ((resid 42 and name HA )) 5.74 3.94 0.57 restraint successfully read: 1992 reading restraint 1993 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 45 and name HG )) 6.04 4.24 0.60 restraint successfully read: 1993 reading restraint 1994 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG1 )) ((resid 101 and name HD1* )) 4.17 2.37 0.42 restraint successfully read: 1994 reading restraint 1995 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HA )) ((resid 46 and name HD1 )) 4.48 2.68 0.45 restraint successfully read: 1995 reading restraint 1996 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HA )) ((resid 46 and name HB1 )) 4.15 2.35 0.42 restraint successfully read: 1996 reading restraint 1997 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HA )) ((resid 46 and name HB2 )) 4.12 2.32 0.41 restraint successfully read: 1997 reading restraint 1998 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB2 )) ((resid 43 and name HB* )) 5.45 3.65 0.55 restraint successfully read: 1998 reading restraint 1999 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 43 and name HB* )) 5.69 3.89 0.57 restraint successfully read: 1999 reading restraint 2000 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HB* )) ((resid 46 and name HB1 )) 5.94 4.14 0.59 restraint successfully read: 2000 reading restraint 2001 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HB* )) ((resid 46 and name HB2 )) 4.70 2.90 0.47 restraint successfully read: 2001 reading restraint 2002 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HA )) ((resid 46 and name HA )) 5.05 3.25 0.51 restraint successfully read: 2002 reading restraint 2003 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HD* )) ((resid 43 and name HB* )) 5.06 3.26 0.51 restraint successfully read: 2003 reading restraint 2004 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HN )) ((resid 43 and name HB* )) 5.42 3.62 0.54 restraint successfully read: 2004 reading restraint 2005 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HN )) ((resid 43 and name HB* )) 5.78 3.98 0.58 restraint successfully read: 2005 reading restraint 2006 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HB* )) ((resid 44 and name HA )) 4.19 2.39 0.42 restraint successfully read: 2006 reading restraint 2007 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD1* )) ((resid 44 and name HA )) 4.13 2.33 0.41 restraint successfully read: 2007 reading restraint 2008 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HA )) ((resid 45 and name HD2* )) 6.14 4.34 0.61 restraint successfully read: 2008 reading restraint 2009 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HA )) ((resid 50 and name HG1* )) 6.20 4.40 0.62 restraint successfully read: 2009 reading restraint 2010 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD2* )) ((resid 44 and name HB2 )) 4.34 2.54 0.43 restraint successfully read: 2010 reading restraint 2011 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD2* )) ((resid 44 and name HB1 )) 4.34 2.54 0.43 restraint successfully read: 2011 reading restraint 2012 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 44 and name HA )) 5.59 3.79 0.56 restraint successfully read: 2012 reading restraint 2013 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HG )) ((resid 110 and name HG1* )) 5.87 4.07 0.59 restraint successfully read: 2013 reading restraint 2014 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD2* )) ((resid 51 and name HD2* )) 3.36 1.56 0.34 restraint successfully read: 2014 reading restraint 2015 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD2* )) ((resid 51 and name HG )) 3.57 1.77 0.36 restraint successfully read: 2015 reading restraint 2016 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD2* )) ((resid 51 and name HA )) 4.56 2.76 0.46 restraint successfully read: 2016 reading restraint 2017 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HG1* )) ((resid 51 and name HA )) 5.01 3.21 0.50 restraint successfully read: 2017 reading restraint 2018 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 102 and name HD* )) 4.79 2.99 0.48 restraint successfully read: 2018 reading restraint 2019 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 46 and name HA )) 4.98 3.18 0.50 restraint successfully read: 2019 reading restraint 2020 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 48 and name HN )) 5.29 3.49 0.53 restraint successfully read: 2020 reading restraint 2021 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 46 and name HB2 )) 5.00 3.20 0.50 restraint successfully read: 2021 reading restraint 2022 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 45 and name HN )) 5.69 3.89 0.57 restraint successfully read: 2022 reading restraint 2023 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 46 and name HB1 )) 6.20 4.40 0.62 restraint successfully read: 2023 reading restraint 2024 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB1 )) ((resid 48 and name HN )) 6.16 4.36 0.62 restraint successfully read: 2024 reading restraint 2025 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 101 and name HD1* )) 3.56 1.76 0.36 restraint successfully read: 2025 reading restraint 2026 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 101 and name HG )) 3.82 2.02 0.38 restraint successfully read: 2026 reading restraint 2027 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 102 and name HA )) 4.49 2.69 0.45 restraint successfully read: 2027 reading restraint 2028 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HA )) ((resid 46 and name HD2 )) 4.71 2.91 0.47 restraint successfully read: 2028 reading restraint 2029 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB2 )) ((resid 101 and name HD1* )) 5.01 3.21 0.50 restraint successfully read: 2029 reading restraint 2030 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 79 and name HB2 )) 4.80 3.00 0.48 restraint successfully read: 2030 reading restraint 2031 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 80 and name HG11 )) 5.00 3.20 0.50 restraint successfully read: 2031 reading restraint 2032 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 80 and name HG2* )) 5.29 3.49 0.53 restraint successfully read: 2032 reading restraint 2033 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 80 and name HD1* )) 5.53 3.73 0.55 restraint successfully read: 2033 reading restraint 2034 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 80 and name HG12 )) 4.94 3.14 0.49 restraint successfully read: 2034 reading restraint 2035 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 79 and name HB1 )) 4.45 2.65 0.44 restraint successfully read: 2035 reading restraint 2036 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 80 and name HG11 )) 5.25 3.45 0.53 restraint successfully read: 2036 reading restraint 2037 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 80 and name HD1* )) 5.22 3.42 0.52 restraint successfully read: 2037 reading restraint 2038 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 51 and name HD1* )) 4.84 3.04 0.48 restraint successfully read: 2038 reading restraint 2039 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 80 and name HG12 )) 5.18 3.38 0.52 restraint successfully read: 2039 reading restraint 2040 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 79 and name HB1 )) 4.80 3.00 0.48 restraint successfully read: 2040 reading restraint 2041 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 51 and name HN )) 5.81 4.01 0.58 restraint successfully read: 2041 reading restraint 2042 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 49 and name HA )) 4.92 3.12 0.49 restraint successfully read: 2042 reading restraint 2043 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HA )) ((resid 66 and name HG2* )) 4.23 2.43 0.42 restraint successfully read: 2043 reading restraint 2044 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 53 and name HD2 )) 4.02 2.22 0.40 restraint successfully read: 2044 reading restraint 2045 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 68 and name HA )) 3.46 1.66 0.35 restraint successfully read: 2045 reading restraint 2046 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 70 and name HD2 )) 3.42 1.62 0.34 restraint successfully read: 2046 reading restraint 2047 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 68 and name HA )) 4.01 2.21 0.40 restraint successfully read: 2047 reading restraint 2048 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 70 and name HG2 )) 4.31 2.51 0.43 restraint successfully read: 2048 reading restraint 2049 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HA )) ((resid 79 and name HD22 )) 5.07 3.27 0.51 restraint successfully read: 2049 reading restraint 2050 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HN )) ((resid 50 and name HG1* )) 4.87 3.07 0.49 restraint successfully read: 2050 reading restraint 2051 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HN )) ((resid 50 and name HG2* )) 4.67 2.87 0.47 restraint successfully read: 2051 reading restraint 2052 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD1* )) ((resid 50 and name HG1* )) 3.13 1.33 0.31 restraint successfully read: 2052 reading restraint 2053 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD2* )) ((resid 50 and name HG1* )) 3.59 1.79 0.36 restraint successfully read: 2053 reading restraint 2054 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HB2 )) ((resid 50 and name HG1* )) 3.45 1.65 0.34 restraint successfully read: 2054 reading restraint 2055 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HB )) ((resid 50 and name HG2* )) 4.00 2.20 0.40 restraint successfully read: 2055 reading restraint 2056 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HA )) ((resid 50 and name HG2* )) 4.01 2.21 0.40 restraint successfully read: 2056 reading restraint 2057 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HA )) ((resid 50 and name HG1* )) 4.23 2.43 0.42 restraint successfully read: 2057 reading restraint 2058 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 54 and name HD2* )) 3.13 1.33 0.31 restraint successfully read: 2058 reading restraint 2059 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 101 and name HD2* )) 4.50 2.70 0.45 restraint successfully read: 2059 reading restraint 2060 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 54 and name HB1 )) 5.08 3.28 0.51 restraint successfully read: 2060 reading restraint 2061 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 117 and name HD2* )) 5.32 3.52 0.53 restraint successfully read: 2061 reading restraint 2062 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 80 and name HG2* )) 4.90 3.10 0.49 restraint successfully read: 2062 reading restraint 2063 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HG )) ((resid 51 and name HD2* )) 5.34 3.54 0.53 restraint successfully read: 2063 reading restraint 2064 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 114 and name HG )) 5.64 3.84 0.56 restraint successfully read: 2064 reading restraint 2065 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 54 and name HB2 )) 5.08 3.28 0.51 restraint successfully read: 2065 reading restraint 2066 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 51 and name HD1* )) 4.06 2.26 0.41 restraint successfully read: 2066 reading restraint 2067 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB2 )) ((resid 83 and name HB2 )) 5.36 3.56 0.54 restraint successfully read: 2067 reading restraint 2068 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 83 and name HD* )) 4.13 2.33 0.41 restraint successfully read: 2068 reading restraint 2069 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HA )) ((resid 83 and name HD* )) 4.92 3.12 0.49 restraint successfully read: 2069 reading restraint 2070 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HA )) ((resid 63 and name HG2* )) 4.23 2.43 0.42 restraint successfully read: 2070 reading restraint 2071 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HA )) ((resid 52 and name HG )) 4.49 2.69 0.45 restraint successfully read: 2071 reading restraint 2072 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 53 and name HB2 )) 3.87 2.07 0.39 restraint successfully read: 2072 reading restraint 2073 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 53 and name HB1 )) 3.87 2.07 0.39 restraint successfully read: 2073 reading restraint 2074 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 53 and name HG2 )) 4.76 2.96 0.48 restraint successfully read: 2074 reading restraint 2075 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD1* )) ((resid 101 and name HG )) 5.03 3.23 0.50 restraint successfully read: 2075 reading restraint 2076 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 53 and name HG1 )) 4.76 2.96 0.48 restraint successfully read: 2076 reading restraint 2077 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 53 and name HD1 )) 4.38 2.58 0.44 restraint successfully read: 2077 reading restraint 2078 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 53 and name HD1 )) 3.93 2.13 0.39 restraint successfully read: 2078 reading restraint 2079 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HG2* )) ((resid 53 and name HD2 )) 4.67 2.87 0.47 restraint successfully read: 2079 reading restraint 2080 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 53 and name HD2 )) 4.64 2.84 0.46 restraint successfully read: 2080 reading restraint 2081 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HG1* )) ((resid 53 and name HD2 )) 4.82 3.02 0.48 restraint successfully read: 2081 reading restraint 2082 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HB )) ((resid 53 and name HD2 )) 4.29 2.49 0.43 restraint successfully read: 2082 reading restraint 2083 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HB )) ((resid 53 and name HD1 )) 4.46 2.66 0.45 restraint successfully read: 2083 reading restraint 2084 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 57 and name HN )) 4.65 2.85 0.47 restraint successfully read: 2084 reading restraint 2085 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ3 )) ((resid 54 and name HD1* )) 4.88 3.08 0.49 restraint successfully read: 2085 reading restraint 2086 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE3 )) ((resid 114 and name HD1* )) 5.38 3.58 0.54 restraint successfully read: 2086 reading restraint 2087 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD2* )) ((resid 83 and name HD* )) 4.27 2.47 0.43 restraint successfully read: 2087 reading restraint 2088 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ3 )) ((resid 54 and name HD2* )) 3.94 2.14 0.39 restraint successfully read: 2088 reading restraint 2089 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG2* )) ((resid 54 and name HD1* )) 2.99 1.19 0.30 restraint successfully read: 2089 reading restraint 2090 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 117 and name HD1* )) 4.38 2.58 0.44 restraint successfully read: 2090 reading restraint 2091 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 58 and name HD1* )) 3.12 1.32 0.31 restraint successfully read: 2091 reading restraint 2092 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HG )) ((resid 54 and name HD1* )) 4.68 2.88 0.47 restraint successfully read: 2092 reading restraint 2093 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 57 and name HG1 )) 5.05 3.25 0.51 restraint successfully read: 2093 reading restraint 2094 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 117 and name HG )) 5.44 3.64 0.54 restraint successfully read: 2094 reading restraint 2095 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 58 and name HG )) 3.89 2.09 0.39 restraint successfully read: 2095 reading restraint 2096 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 54 and name HD1* )) 4.58 2.78 0.46 restraint successfully read: 2096 reading restraint 2097 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD1* )) ((resid 54 and name HD1* )) 2.97 1.17 0.30 restraint successfully read: 2097 reading restraint 2098 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 54 and name HB2 )) 4.88 3.08 0.49 restraint successfully read: 2098 reading restraint 2099 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 54 and name HA )) 3.26 1.46 0.33 restraint successfully read: 2099 reading restraint 2100 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HA )) ((resid 54 and name HD1* )) 5.93 4.13 0.59 restraint successfully read: 2100 reading restraint 2101 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 118 and name HA )) 6.20 4.40 0.62 restraint successfully read: 2101 reading restraint 2102 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 83 and name HD* )) 5.11 3.31 0.51 restraint successfully read: 2102 reading restraint 2103 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB1 )) ((resid 83 and name HD* )) 4.40 2.60 0.44 restraint successfully read: 2103 reading restraint 2104 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB2 )) ((resid 83 and name HD* )) 4.30 2.50 0.43 restraint successfully read: 2104 reading restraint 2105 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 83 and name HD* )) 4.26 2.46 0.43 restraint successfully read: 2105 reading restraint 2106 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 83 and name HD* )) 4.26 2.46 0.43 restraint successfully read: 2106 reading restraint 2107 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD2* )) ((resid 55 and name HA )) 4.93 3.13 0.49 restraint successfully read: 2107 reading restraint 2108 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 55 and name HA )) 4.91 3.11 0.49 restraint successfully read: 2108 reading restraint 2109 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 117 and name HD2* )) 4.29 2.49 0.43 restraint successfully read: 2109 reading restraint 2110 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HG )) ((resid 55 and name HA )) 4.51 2.71 0.45 restraint successfully read: 2110 reading restraint 2111 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 59 and name HG )) 5.01 3.21 0.50 restraint successfully read: 2111 reading restraint 2112 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 86 and name HA1 )) 4.11 2.31 0.41 restraint successfully read: 2112 reading restraint 2113 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 87 and name HB1 )) 6.03 4.23 0.60 restraint successfully read: 2113 reading restraint 2114 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 56 and name HN )) 4.64 2.84 0.46 restraint successfully read: 2114 reading restraint 2115 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 58 and name HN )) 5.01 3.21 0.50 restraint successfully read: 2115 reading restraint 2116 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 59 and name HB2 )) 5.00 3.20 0.50 restraint successfully read: 2116 reading restraint 2117 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 63 and name HG11 )) 5.48 3.68 0.55 restraint successfully read: 2117 reading restraint 2118 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 62 and name HB )) 4.66 2.86 0.47 restraint successfully read: 2118 reading restraint 2119 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 60 and name HA )) 3.84 2.04 0.38 restraint successfully read: 2119 reading restraint 2120 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HB2 )) ((resid 63 and name HD1* )) 5.48 3.68 0.55 restraint successfully read: 2120 reading restraint 2121 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 56 and name HA )) 5.09 3.29 0.51 restraint successfully read: 2121 reading restraint 2122 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 63 and name HD1* )) 5.58 3.78 0.56 restraint successfully read: 2122 reading restraint 2123 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HB2 )) 4.37 2.57 0.44 restraint successfully read: 2123 reading restraint 2124 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HA )) 4.63 2.83 0.46 restraint successfully read: 2124 reading restraint 2125 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HA )) ((resid 101 and name HD2* )) 4.71 2.91 0.47 restraint successfully read: 2125 reading restraint 2126 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HG2 )) 4.47 2.67 0.45 restraint successfully read: 2126 reading restraint 2127 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HD2 )) 4.22 2.42 0.42 restraint successfully read: 2127 reading restraint 2128 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HD1 )) 4.22 2.42 0.42 restraint successfully read: 2128 reading restraint 2129 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 58 and name HD2* )) 5.38 3.58 0.54 restraint successfully read: 2129 reading restraint 2130 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 20 and name HN )) 5.28 3.48 0.53 restraint successfully read: 2130 reading restraint 2131 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 22 and name HN )) 5.58 3.78 0.56 restraint successfully read: 2131 reading restraint 2132 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HB2 )) ((resid 59 and name HD1* )) 5.08 3.28 0.51 restraint successfully read: 2132 reading restraint 2133 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HB2 )) ((resid 59 and name HD2* )) 5.41 3.61 0.54 restraint successfully read: 2133 reading restraint 2134 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 58 and name HB2 )) 4.64 2.84 0.46 restraint successfully read: 2134 reading restraint 2135 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 58 and name HD2* )) 5.79 3.99 0.58 restraint successfully read: 2135 reading restraint 2136 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HA )) ((resid 58 and name HD1* )) 4.16 2.36 0.42 restraint successfully read: 2136 reading restraint 2137 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD1* )) ((resid 117 and name HG )) 3.93 2.13 0.39 restraint successfully read: 2137 reading restraint 2138 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HG )) ((resid 58 and name HD1* )) 3.76 1.96 0.38 restraint successfully read: 2138 reading restraint 2139 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 58 and name HD1* )) 4.24 2.44 0.42 restraint successfully read: 2139 reading restraint 2140 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD2* )) ((resid 58 and name HD1* )) 4.65 2.85 0.47 restraint successfully read: 2140 reading restraint 2141 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD1* )) ((resid 58 and name HD2* )) 3.45 1.65 0.34 restraint successfully read: 2141 reading restraint 2142 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HA )) ((resid 60 and name HD1 )) 3.48 1.68 0.35 restraint successfully read: 2142 reading restraint 2143 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HG )) ((resid 59 and name HB2 )) 4.46 2.66 0.45 restraint successfully read: 2143 reading restraint 2144 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB2 )) ((resid 62 and name HG2* )) 4.29 2.49 0.43 restraint successfully read: 2144 reading restraint 2145 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HG )) ((resid 59 and name HB1 )) 4.75 2.95 0.47 restraint successfully read: 2145 reading restraint 2146 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD2* )) ((resid 91 and name HN )) 5.26 3.46 0.53 restraint successfully read: 2146 reading restraint 2147 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD2* )) ((resid 90 and name HB2 )) 4.21 2.41 0.42 restraint successfully read: 2147 reading restraint 2148 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB1 )) ((resid 60 and name HD1 )) 5.12 3.32 0.51 restraint successfully read: 2148 reading restraint 2149 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD2* )) ((resid 60 and name HD1 )) 4.55 2.75 0.46 restraint successfully read: 2149 reading restraint 2150 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB1 )) ((resid 60 and name HD2 )) 5.12 3.32 0.51 restraint successfully read: 2150 reading restraint 2151 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD2* )) ((resid 60 and name HD2 )) 4.55 2.75 0.46 restraint successfully read: 2151 reading restraint 2152 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 62 and name HA )) 5.67 3.87 0.57 restraint successfully read: 2152 reading restraint 2153 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 62 and name HA )) 6.20 4.40 0.62 restraint successfully read: 2153 reading restraint 2154 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HA )) ((resid 63 and name HD1* )) 5.05 3.25 0.51 restraint successfully read: 2154 reading restraint 2155 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HB )) ((resid 63 and name HD1* )) 4.60 2.80 0.46 restraint successfully read: 2155 reading restraint 2156 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 62 and name HB )) 4.18 2.38 0.42 restraint successfully read: 2156 reading restraint 2157 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB2 )) ((resid 62 and name HB )) 4.78 2.98 0.48 restraint successfully read: 2157 reading restraint 2158 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HB )) ((resid 63 and name HG11 )) 5.36 3.56 0.54 restraint successfully read: 2158 reading restraint 2159 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HG )) ((resid 62 and name HB )) 4.73 2.93 0.47 restraint successfully read: 2159 reading restraint 2160 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HB )) ((resid 63 and name HB )) 5.19 3.39 0.52 restraint successfully read: 2160 reading restraint 2161 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HB )) ((resid 63 and name HA )) 5.76 3.96 0.58 restraint successfully read: 2161 reading restraint 2162 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 63 and name HA )) 4.37 2.57 0.44 restraint successfully read: 2162 reading restraint 2163 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 86 and name HA1 )) 3.80 2.00 0.38 restraint successfully read: 2163 reading restraint 2164 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 90 and name HB1 )) 4.10 2.30 0.41 restraint successfully read: 2164 reading restraint 2165 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 86 and name HA2 )) 3.80 2.00 0.38 restraint successfully read: 2165 reading restraint 2166 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB1 )) ((resid 62 and name HG2* )) 5.39 3.59 0.54 restraint successfully read: 2166 reading restraint 2167 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HG )) ((resid 62 and name HG2* )) 4.06 2.26 0.41 restraint successfully read: 2167 reading restraint 2168 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB1 )) ((resid 62 and name HG2* )) 3.76 1.96 0.38 restraint successfully read: 2168 reading restraint 2169 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 62 and name HG2* )) 3.18 1.38 0.32 restraint successfully read: 2169 reading restraint 2170 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HN )) ((resid 63 and name HG2* )) 5.60 3.80 0.56 restraint successfully read: 2170 reading restraint 2171 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 86 and name HN )) 4.71 2.91 0.47 restraint successfully read: 2171 reading restraint 2172 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HN )) ((resid 63 and name HD1* )) 4.78 2.98 0.48 restraint successfully read: 2172 reading restraint 2173 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 65 and name HN )) 4.76 2.96 0.48 restraint successfully read: 2173 reading restraint 2174 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 83 and name HD* )) 4.54 2.74 0.45 restraint successfully read: 2174 reading restraint 2175 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HN )) ((resid 63 and name HG12 )) 5.04 3.24 0.50 restraint successfully read: 2175 reading restraint 2176 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG2 )) ((resid 63 and name HG2* )) 4.50 2.70 0.45 restraint successfully read: 2176 reading restraint 2177 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG1 )) ((resid 63 and name HG2* )) 4.50 2.70 0.45 restraint successfully read: 2177 reading restraint 2178 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB1 )) ((resid 63 and name HG2* )) 3.71 1.91 0.37 restraint successfully read: 2178 reading restraint 2179 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 82 and name HG1 )) 3.94 2.14 0.39 restraint successfully read: 2179 reading restraint 2180 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB2 )) ((resid 63 and name HG2* )) 4.22 2.42 0.42 restraint successfully read: 2180 reading restraint 2181 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 64 and name HA )) 4.36 2.56 0.44 restraint successfully read: 2181 reading restraint 2182 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HA )) ((resid 63 and name HD1* )) 3.46 1.66 0.35 restraint successfully read: 2182 reading restraint 2183 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB1 )) ((resid 63 and name HD1* )) 3.83 2.03 0.38 restraint successfully read: 2183 reading restraint 2184 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 63 and name HD1* )) 3.69 1.89 0.37 restraint successfully read: 2184 reading restraint 2185 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB2 )) ((resid 63 and name HD1* )) 4.82 3.02 0.48 restraint successfully read: 2185 reading restraint 2186 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 82 and name HA )) 5.08 3.28 0.51 restraint successfully read: 2186 reading restraint 2187 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 64 and name HB1 )) 5.82 4.02 0.58 restraint successfully read: 2187 reading restraint 2188 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 64 and name HB1 )) 4.74 2.94 0.47 restraint successfully read: 2188 reading restraint 2189 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 65 and name HA )) 4.11 2.31 0.41 restraint successfully read: 2189 reading restraint 2190 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 65 and name HB2 )) 5.98 4.18 0.60 restraint successfully read: 2190 reading restraint 2191 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 65 and name HB1 )) 5.98 4.18 0.60 restraint successfully read: 2191 reading restraint 2192 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG2 )) ((resid 66 and name HA )) 5.56 3.76 0.56 restraint successfully read: 2192 reading restraint 2193 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG1 )) ((resid 66 and name HA )) 5.56 3.76 0.56 restraint successfully read: 2193 reading restraint 2194 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HA )) ((resid 67 and name HB2 )) 4.84 3.04 0.48 restraint successfully read: 2194 reading restraint 2195 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HA )) ((resid 68 and name HD1 )) 5.18 3.38 0.52 restraint successfully read: 2195 reading restraint 2196 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HA )) ((resid 79 and name HA )) 5.14 3.34 0.51 restraint successfully read: 2196 reading restraint 2197 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 66 and name HB )) 4.85 3.05 0.48 restraint successfully read: 2197 reading restraint 2198 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 66 and name HG1* )) 3.55 1.75 0.35 restraint successfully read: 2198 reading restraint 2199 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 68 and name HG1 )) 3.92 2.12 0.39 restraint successfully read: 2199 reading restraint 2200 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 68 and name HG2 )) 5.63 3.83 0.56 restraint successfully read: 2200 reading restraint 2201 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 68 and name HB1 )) 4.21 2.41 0.42 restraint successfully read: 2201 reading restraint 2202 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB1 )) ((resid 66 and name HG1* )) 4.41 2.61 0.44 restraint successfully read: 2202 reading restraint 2203 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HG )) ((resid 66 and name HG1* )) 5.82 4.02 0.58 restraint successfully read: 2203 reading restraint 2204 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 67 and name HB2 )) 6.12 4.32 0.61 restraint successfully read: 2204 reading restraint 2205 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB2 )) ((resid 66 and name HG1* )) 4.30 2.50 0.43 restraint successfully read: 2205 reading restraint 2206 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HA )) ((resid 66 and name HG1* )) 4.42 2.62 0.44 restraint successfully read: 2206 reading restraint 2207 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 68 and name HD1 )) 3.75 1.95 0.38 restraint successfully read: 2207 reading restraint 2208 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 68 and name HD1 )) 4.41 2.61 0.44 restraint successfully read: 2208 reading restraint 2209 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 79 and name HB1 )) 4.99 3.19 0.50 restraint successfully read: 2209 reading restraint 2210 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB2 )) ((resid 66 and name HG2* )) 3.82 2.02 0.38 restraint successfully read: 2210 reading restraint 2211 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HG )) ((resid 66 and name HG2* )) 4.30 2.50 0.43 restraint successfully read: 2211 reading restraint 2212 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 79 and name HB2 )) 4.99 3.19 0.50 restraint successfully read: 2212 reading restraint 2213 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB1 )) ((resid 66 and name HG2* )) 3.65 1.85 0.37 restraint successfully read: 2213 reading restraint 2214 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 66 and name HG2* )) 3.92 2.12 0.39 restraint successfully read: 2214 reading restraint 2215 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 66 and name HG2* )) 4.23 2.43 0.42 restraint successfully read: 2215 reading restraint 2216 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HA )) ((resid 66 and name HG1* )) 4.14 2.34 0.41 restraint successfully read: 2216 reading restraint 2217 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 79 and name HA )) 4.74 2.94 0.47 restraint successfully read: 2217 reading restraint 2218 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 79 and name HD22 )) 4.67 2.87 0.47 restraint successfully read: 2218 reading restraint 2219 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 79 and name HD21 )) 5.01 3.21 0.50 restraint successfully read: 2219 reading restraint 2220 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 67 and name HD* )) 4.68 2.88 0.47 restraint successfully read: 2220 reading restraint 2221 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 79 and name HD22 )) 5.27 3.47 0.53 restraint successfully read: 2221 reading restraint 2222 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 66 and name HG1* )) 5.52 3.72 0.55 restraint successfully read: 2222 reading restraint 2223 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 67 and name HD* )) 4.76 2.96 0.48 restraint successfully read: 2223 reading restraint 2224 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HN )) ((resid 66 and name HA )) 5.36 3.56 0.54 restraint successfully read: 2224 reading restraint 2225 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HA )) ((resid 67 and name HD* )) 5.53 3.73 0.55 restraint successfully read: 2225 reading restraint 2226 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 68 and name HA )) 3.95 2.15 0.40 restraint successfully read: 2226 reading restraint 2227 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 68 and name HA )) ((resid 70 and name HD1 )) 4.94 3.14 0.49 restraint successfully read: 2227 reading restraint 2228 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 68 and name HA )) ((resid 70 and name HD2 )) 5.25 3.45 0.53 restraint successfully read: 2228 reading restraint 2229 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 68 and name HB1 )) 4.15 2.35 0.42 restraint successfully read: 2229 reading restraint 2230 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 68 and name HB2 )) 5.26 3.46 0.53 restraint successfully read: 2230 reading restraint 2231 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG1* )) ((resid 68 and name HB2 )) 4.97 3.17 0.50 restraint successfully read: 2231 reading restraint 2232 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB1 )) ((resid 68 and name HD2 )) 4.39 2.59 0.44 restraint successfully read: 2232 reading restraint 2233 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HG2 )) ((resid 70 and name HD2 )) 5.70 3.90 0.57 restraint successfully read: 2233 reading restraint 2234 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HG1 )) ((resid 70 and name HD2 )) 5.70 3.90 0.57 restraint successfully read: 2234 reading restraint 2235 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HG1 )) ((resid 70 and name HD1 )) 5.40 3.60 0.54 restraint successfully read: 2235 reading restraint 2236 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HG2 )) ((resid 70 and name HD1 )) 5.40 3.60 0.54 restraint successfully read: 2236 reading restraint 2237 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HB2 )) ((resid 70 and name HD2 )) 5.09 3.29 0.51 restraint successfully read: 2237 reading restraint 2238 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB2 )) ((resid 75 and name HB1 )) 4.65 2.85 0.47 restraint successfully read: 2238 reading restraint 2239 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB2 )) ((resid 70 and name HB1 )) 4.51 2.71 0.45 restraint successfully read: 2239 reading restraint 2240 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB1 )) ((resid 70 and name HB1 )) 4.84 3.04 0.48 restraint successfully read: 2240 reading restraint 2241 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB1 )) ((resid 75 and name HB2 )) 4.34 2.54 0.43 restraint successfully read: 2241 reading restraint 2242 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 70 and name HB1 )) 4.98 3.18 0.50 restraint successfully read: 2242 reading restraint 2243 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 70 and name HD1 )) 3.56 1.76 0.36 restraint successfully read: 2243 reading restraint 2244 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HA )) ((resid 70 and name HD1 )) 3.46 1.66 0.35 restraint successfully read: 2244 reading restraint 2245 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HA )) ((resid 70 and name HD2 )) 3.33 1.53 0.33 restraint successfully read: 2245 reading restraint 2246 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB1 )) ((resid 79 and name HD22 )) 4.83 3.03 0.48 restraint successfully read: 2246 reading restraint 2247 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB1 )) ((resid 79 and name HD21 )) 4.34 2.54 0.43 restraint successfully read: 2247 reading restraint 2248 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB2 )) ((resid 72 and name HN )) 4.14 2.34 0.41 restraint successfully read: 2248 reading restraint 2249 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HG1 )) ((resid 79 and name HD21 )) 4.42 2.62 0.44 restraint successfully read: 2249 reading restraint 2250 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HG1 )) ((resid 79 and name HD22 )) 4.59 2.79 0.46 restraint successfully read: 2250 reading restraint 2251 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HG2 )) ((resid 79 and name HD22 )) 4.73 2.93 0.47 restraint successfully read: 2251 reading restraint 2252 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HG2 )) ((resid 79 and name HD21 )) 4.92 3.12 0.49 restraint successfully read: 2252 reading restraint 2253 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HD2 )) ((resid 79 and name HD22 )) 5.18 3.38 0.52 restraint successfully read: 2253 reading restraint 2254 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB2 )) ((resid 76 and name HN )) 6.20 4.40 0.62 restraint successfully read: 2254 reading restraint 2255 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB1 )) ((resid 76 and name HN )) 6.20 4.40 0.62 restraint successfully read: 2255 reading restraint 2256 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HD1* )) 3.89 2.09 0.39 restraint successfully read: 2256 reading restraint 2257 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB2 )) ((resid 77 and name HB2 )) 6.20 4.40 0.62 restraint successfully read: 2257 reading restraint 2258 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB1 )) ((resid 77 and name HB2 )) 6.20 4.40 0.62 restraint successfully read: 2258 reading restraint 2259 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB2 )) ((resid 77 and name HD1* )) 6.09 4.29 0.61 restraint successfully read: 2259 reading restraint 2260 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB1 )) ((resid 77 and name HD1* )) 6.09 4.29 0.61 restraint successfully read: 2260 reading restraint 2261 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HA )) ((resid 75 and name HB2 )) 6.20 4.40 0.62 restraint successfully read: 2261 reading restraint 2262 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB2 )) ((resid 75 and name HA )) 6.16 4.36 0.62 restraint successfully read: 2262 reading restraint 2263 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB1 )) ((resid 75 and name HA )) 6.16 4.36 0.62 restraint successfully read: 2263 reading restraint 2264 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB2 )) ((resid 75 and name HA )) 5.59 3.79 0.56 restraint successfully read: 2264 reading restraint 2265 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB1 )) ((resid 75 and name HA )) 6.16 4.36 0.62 restraint successfully read: 2265 reading restraint 2266 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB1 )) ((resid 75 and name HA )) 5.17 3.37 0.52 restraint successfully read: 2266 reading restraint 2267 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB2 )) ((resid 75 and name HB2 )) 5.57 3.77 0.56 restraint successfully read: 2267 reading restraint 2268 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB1 )) ((resid 75 and name HB2 )) 5.88 4.08 0.59 restraint successfully read: 2268 reading restraint 2269 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB1 )) ((resid 75 and name HB1 )) 4.44 2.64 0.44 restraint successfully read: 2269 reading restraint 2270 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB2 )) ((resid 75 and name HB1 )) 5.50 3.70 0.55 restraint successfully read: 2270 reading restraint 2271 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB1 )) ((resid 75 and name HB1 )) 5.91 4.11 0.59 restraint successfully read: 2271 reading restraint 2272 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HA )) ((resid 75 and name HB1 )) 5.15 3.35 0.52 restraint successfully read: 2272 reading restraint 2273 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HG2 )) ((resid 76 and name HA )) 4.83 3.03 0.48 restraint successfully read: 2273 reading restraint 2274 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HB2 )) ((resid 102 and name HD* )) 5.16 3.36 0.52 restraint successfully read: 2274 reading restraint 2275 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HA )) ((resid 79 and name HD21 )) 4.36 2.56 0.44 restraint successfully read: 2275 reading restraint 2276 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HB1 )) ((resid 102 and name HD* )) 5.16 3.36 0.52 restraint successfully read: 2276 reading restraint 2277 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 81 and name HN )) 5.36 3.56 0.54 restraint successfully read: 2277 reading restraint 2278 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HA )) ((resid 98 and name HB* )) 4.55 2.75 0.46 restraint successfully read: 2278 reading restraint 2279 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 98 and name HB* )) 3.20 1.40 0.32 restraint successfully read: 2279 reading restraint 2280 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 80 and name HB )) 4.14 2.34 0.41 restraint successfully read: 2280 reading restraint 2281 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 99 and name HB2 )) 5.97 4.17 0.60 restraint successfully read: 2281 reading restraint 2282 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 102 and name HB1 )) 3.60 1.80 0.36 restraint successfully read: 2282 reading restraint 2283 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 102 and name HB2 )) 3.63 1.83 0.36 restraint successfully read: 2283 reading restraint 2284 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HB1 )) ((resid 80 and name HB )) 4.91 3.11 0.49 restraint successfully read: 2284 reading restraint 2285 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 78 and name HA )) 5.36 3.56 0.54 restraint successfully read: 2285 reading restraint 2286 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HE* )) ((resid 78 and name HA )) 4.96 3.16 0.50 restraint successfully read: 2286 reading restraint 2287 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 79 and name HB2 )) 4.45 2.65 0.44 restraint successfully read: 2287 reading restraint 2288 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 96 and name HZ )) 5.34 3.54 0.53 restraint successfully read: 2288 reading restraint 2289 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 84 and name HN )) 4.64 2.84 0.46 restraint successfully read: 2289 reading restraint 2290 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 102 and name HN )) 5.26 3.46 0.53 restraint successfully read: 2290 reading restraint 2291 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 101 and name HN )) 4.74 2.94 0.47 restraint successfully read: 2291 reading restraint 2292 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 102 and name HN )) 3.79 1.99 0.38 restraint successfully read: 2292 reading restraint 2293 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HN )) ((resid 80 and name HD1* )) 4.70 2.90 0.47 restraint successfully read: 2293 reading restraint 2294 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 103 and name HN )) 5.62 3.82 0.56 restraint successfully read: 2294 reading restraint 2295 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 102 and name HD* )) 3.49 1.69 0.35 restraint successfully read: 2295 reading restraint 2296 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 101 and name HN )) 4.62 2.82 0.46 restraint successfully read: 2296 reading restraint 2297 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 102 and name HE* )) 4.93 3.13 0.49 restraint successfully read: 2297 reading restraint 2298 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 98 and name HB* )) 2.92 1.12 0.29 restraint successfully read: 2298 reading restraint 2299 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD1* )) ((resid 80 and name HG2* )) 3.73 1.93 0.37 restraint successfully read: 2299 reading restraint 2300 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HA )) ((resid 80 and name HG2* )) 4.86 3.06 0.49 restraint successfully read: 2300 reading restraint 2301 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 81 and name HA )) 4.54 2.74 0.45 restraint successfully read: 2301 reading restraint 2302 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 98 and name HA )) 3.21 1.41 0.32 restraint successfully read: 2302 reading restraint 2303 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HA )) ((resid 80 and name HD1* )) 3.53 1.73 0.35 restraint successfully read: 2303 reading restraint 2304 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 102 and name HA )) 4.25 2.45 0.43 restraint successfully read: 2304 reading restraint 2305 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 98 and name HA )) 4.53 2.73 0.45 restraint successfully read: 2305 reading restraint 2306 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 102 and name HB2 )) 3.68 1.88 0.37 restraint successfully read: 2306 reading restraint 2307 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 101 and name HG )) 3.79 1.99 0.38 restraint successfully read: 2307 reading restraint 2308 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 101 and name HD2* )) 3.19 1.39 0.32 restraint successfully read: 2308 reading restraint 2309 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 80 and name HD1* )) 3.28 1.48 0.33 restraint successfully read: 2309 reading restraint 2310 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD1* )) ((resid 80 and name HD1* )) 4.99 3.19 0.50 restraint successfully read: 2310 reading restraint 2311 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 101 and name HD2* )) 4.51 2.71 0.45 restraint successfully read: 2311 reading restraint 2312 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD1* )) ((resid 80 and name HA )) 4.09 2.29 0.41 restraint successfully read: 2312 reading restraint 2313 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 80 and name HA )) 5.23 3.43 0.52 restraint successfully read: 2313 reading restraint 2314 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HA )) ((resid 84 and name HD2* )) 5.96 4.16 0.60 restraint successfully read: 2314 reading restraint 2315 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HG )) ((resid 80 and name HA )) 5.49 3.69 0.55 restraint successfully read: 2315 reading restraint 2316 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 83 and name HB1 )) 4.58 2.78 0.46 restraint successfully read: 2316 reading restraint 2317 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 84 and name HD1* )) 3.54 1.74 0.35 restraint successfully read: 2317 reading restraint 2318 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 84 and name HD2* )) 4.70 2.90 0.47 restraint successfully read: 2318 reading restraint 2319 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 98 and name HB* )) 4.48 2.68 0.45 restraint successfully read: 2319 reading restraint 2320 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HB1 )) ((resid 77 and name HD1* )) 4.91 3.11 0.49 restraint successfully read: 2320 reading restraint 2321 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 83 and name HB1 )) 5.71 3.91 0.57 restraint successfully read: 2321 reading restraint 2322 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 84 and name HA )) 6.20 4.40 0.62 restraint successfully read: 2322 reading restraint 2323 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 70 and name HG1 )) 6.20 4.40 0.62 restraint successfully read: 2323 reading restraint 2324 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 82 and name HG1 )) 4.20 2.40 0.42 restraint successfully read: 2324 reading restraint 2325 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HA )) ((resid 82 and name HG2 )) 5.15 3.35 0.52 restraint successfully read: 2325 reading restraint 2326 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HA )) ((resid 82 and name HG1 )) 5.15 3.35 0.52 restraint successfully read: 2326 reading restraint 2327 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HG )) ((resid 82 and name HB2 )) 5.47 3.67 0.55 restraint successfully read: 2327 reading restraint 2328 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HG )) ((resid 82 and name HB1 )) 5.47 3.67 0.55 restraint successfully read: 2328 reading restraint 2329 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HG )) ((resid 83 and name HB2 )) 4.92 3.12 0.49 restraint successfully read: 2329 reading restraint 2330 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 83 and name HB2 )) 4.98 3.18 0.50 restraint successfully read: 2330 reading restraint 2331 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD1* )) ((resid 83 and name HB2 )) 5.16 3.36 0.52 restraint successfully read: 2331 reading restraint 2332 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB1 )) ((resid 83 and name HB2 )) 5.36 3.56 0.54 restraint successfully read: 2332 reading restraint 2333 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HD* )) ((resid 84 and name HA )) 4.54 2.74 0.45 restraint successfully read: 2333 reading restraint 2334 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HD* )) ((resid 84 and name HG )) 4.82 3.02 0.48 restraint successfully read: 2334 reading restraint 2335 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HD* )) ((resid 84 and name HD2* )) 3.75 1.95 0.38 restraint successfully read: 2335 reading restraint 2336 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HD* )) ((resid 84 and name HD1* )) 4.93 3.13 0.49 restraint successfully read: 2336 reading restraint 2337 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 113 and name HB1 )) 5.74 3.94 0.57 restraint successfully read: 2337 reading restraint 2338 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 84 and name HG )) 5.07 3.27 0.51 restraint successfully read: 2338 reading restraint 2339 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 85 and name HA )) 4.91 3.11 0.49 restraint successfully read: 2339 reading restraint 2340 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HD22 )) ((resid 109 and name HG2 )) 5.14 3.34 0.51 restraint successfully read: 2340 reading restraint 2341 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 86 and name HA2 )) 5.15 3.35 0.52 restraint successfully read: 2341 reading restraint 2342 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 86 and name HA2 )) 4.11 2.31 0.41 restraint successfully read: 2342 reading restraint 2343 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 86 and name HA1 )) 5.15 3.35 0.52 restraint successfully read: 2343 reading restraint 2344 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 93 and name HN )) 5.04 3.24 0.50 restraint successfully read: 2344 reading restraint 2345 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 91 and name HN )) 5.52 3.72 0.55 restraint successfully read: 2345 reading restraint 2346 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HD* )) ((resid 87 and name HB2 )) 5.16 3.36 0.52 restraint successfully read: 2346 reading restraint 2347 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 91 and name HB1 )) 4.68 2.88 0.47 restraint successfully read: 2347 reading restraint 2348 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 87 and name HG )) 4.59 2.79 0.46 restraint successfully read: 2348 reading restraint 2349 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 87 and name HA )) 4.02 2.22 0.40 restraint successfully read: 2349 reading restraint 2350 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 87 and name HA )) 4.24 2.44 0.42 restraint successfully read: 2350 reading restraint 2351 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 87 and name HA )) 3.85 2.05 0.38 restraint successfully read: 2351 reading restraint 2352 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 93 and name HD2* )) 4.30 2.50 0.43 restraint successfully read: 2352 reading restraint 2353 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 91 and name HB1 )) 4.78 2.98 0.48 restraint successfully read: 2353 reading restraint 2354 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB2 )) ((resid 95 and name HG2* )) 3.81 2.01 0.38 restraint successfully read: 2354 reading restraint 2355 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 87 and name HB2 )) 4.39 2.59 0.44 restraint successfully read: 2355 reading restraint 2356 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB2 )) ((resid 93 and name HD2* )) 4.26 2.46 0.43 restraint successfully read: 2356 reading restraint 2357 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 87 and name HB1 )) 5.44 3.64 0.54 restraint successfully read: 2357 reading restraint 2358 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 87 and name HB2 )) 4.97 3.17 0.50 restraint successfully read: 2358 reading restraint 2359 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA2 )) ((resid 89 and name HB* )) 5.73 3.93 0.57 restraint successfully read: 2359 reading restraint 2360 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA1 )) ((resid 89 and name HB* )) 5.73 3.93 0.57 restraint successfully read: 2360 reading restraint 2361 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA2 )) ((resid 89 and name HA )) 5.63 3.83 0.56 restraint successfully read: 2361 reading restraint 2362 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA1 )) ((resid 89 and name HA )) 5.63 3.83 0.56 restraint successfully read: 2362 reading restraint 2363 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HB )) ((resid 98 and name HB* )) 3.71 1.91 0.37 restraint successfully read: 2363 reading restraint 2364 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 89 and name HB* )) 3.82 2.02 0.38 restraint successfully read: 2364 reading restraint 2365 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG12 )) ((resid 98 and name HB* )) 4.23 2.43 0.42 restraint successfully read: 2365 reading restraint 2366 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HB* )) ((resid 101 and name HN )) 4.72 2.92 0.47 restraint successfully read: 2366 reading restraint 2367 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 89 and name HB* )) ((resid 90 and name HA )) 4.08 2.28 0.41 restraint successfully read: 2367 reading restraint 2368 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 90 and name HA )) 4.97 3.17 0.50 restraint successfully read: 2368 reading restraint 2369 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 89 and name HB* )) ((resid 90 and name HB1 )) 4.22 2.42 0.42 restraint successfully read: 2369 reading restraint 2370 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 90 and name HB1 )) 3.44 1.64 0.34 restraint successfully read: 2370 reading restraint 2371 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 90 and name HB1 )) ((resid 91 and name HD1* )) 4.51 2.71 0.45 restraint successfully read: 2371 reading restraint 2372 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 89 and name HB* )) ((resid 90 and name HB2 )) 4.08 2.28 0.41 restraint successfully read: 2372 reading restraint 2373 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 90 and name HB2 )) 4.42 2.62 0.44 restraint successfully read: 2373 reading restraint 2374 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD1* )) ((resid 90 and name HB2 )) 3.35 1.55 0.34 restraint successfully read: 2374 reading restraint 2375 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB1 )) ((resid 93 and name HN )) 4.89 3.09 0.49 restraint successfully read: 2375 reading restraint 2376 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 91 and name HB2 )) 4.64 2.84 0.46 restraint successfully read: 2376 reading restraint 2377 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 91 and name HG )) 5.09 3.29 0.51 restraint successfully read: 2377 reading restraint 2378 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 93 and name HG )) 5.51 3.71 0.55 restraint successfully read: 2378 reading restraint 2379 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HA )) ((resid 91 and name HD1* )) 3.84 2.04 0.38 restraint successfully read: 2379 reading restraint 2380 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD2* )) ((resid 93 and name HN )) 4.92 3.12 0.49 restraint successfully read: 2380 reading restraint 2381 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD2* )) ((resid 120 and name HN )) 4.91 3.11 0.49 restraint successfully read: 2381 reading restraint 2382 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HG )) ((resid 95 and name HG2* )) 3.99 2.19 0.40 restraint successfully read: 2382 reading restraint 2383 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 111 and name HD2* )) 4.03 2.23 0.40 restraint successfully read: 2383 reading restraint 2384 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 117 and name HA )) 3.77 1.97 0.38 restraint successfully read: 2384 reading restraint 2385 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 93 and name HD2* )) 3.60 1.80 0.36 restraint successfully read: 2385 reading restraint 2386 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB2 )) ((resid 93 and name HD2* )) 3.89 2.09 0.39 restraint successfully read: 2386 reading restraint 2387 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 120 and name HG2* )) 3.43 1.63 0.34 restraint successfully read: 2387 reading restraint 2388 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HG )) ((resid 115 and name HG2* )) 3.14 1.34 0.31 restraint successfully read: 2388 reading restraint 2389 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 117 and name HD1* )) 3.46 1.66 0.35 restraint successfully read: 2389 reading restraint 2390 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HA )) ((resid 95 and name HG2* )) 5.33 3.53 0.53 restraint successfully read: 2390 reading restraint 2391 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 117 and name HN )) 4.22 2.42 0.42 restraint successfully read: 2391 reading restraint 2392 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 95 and name HA )) ((resid 96 and name HD* )) 3.71 1.91 0.37 restraint successfully read: 2392 reading restraint 2393 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 95 and name HB )) ((resid 96 and name HD* )) 4.27 2.47 0.43 restraint successfully read: 2393 reading restraint 2394 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 95 and name HG2* )) ((resid 96 and name HD* )) 4.61 2.81 0.46 restraint successfully read: 2394 reading restraint 2395 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HN )) ((resid 95 and name HG2* )) 4.52 2.72 0.45 restraint successfully read: 2395 reading restraint 2396 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 83 and name HD* )) ((resid 95 and name HB )) 6.16 4.36 0.62 restraint successfully read: 2396 reading restraint 2397 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 95 and name HA )) 4.07 2.27 0.41 restraint successfully read: 2397 reading restraint 2398 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 95 and name HB )) 4.52 2.72 0.45 restraint successfully read: 2398 reading restraint 2399 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 95 and name HB )) 3.47 1.67 0.35 restraint successfully read: 2399 reading restraint 2400 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 95 and name HG2* )) 3.61 1.81 0.36 restraint successfully read: 2400 reading restraint 2401 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 95 and name HG2* )) 5.06 3.26 0.51 restraint successfully read: 2401 reading restraint 2402 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 95 and name HG2* )) 5.36 3.56 0.54 restraint successfully read: 2402 reading restraint 2403 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 95 and name HG2* )) 4.21 2.41 0.42 restraint successfully read: 2403 reading restraint 2404 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HA )) ((resid 95 and name HB )) 4.86 3.06 0.49 restraint successfully read: 2404 reading restraint 2405 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 96 and name HB2 )) 5.16 3.36 0.52 restraint successfully read: 2405 reading restraint 2406 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB2 )) ((resid 110 and name HG2* )) 4.98 3.18 0.50 restraint successfully read: 2406 reading restraint 2407 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB1 )) ((resid 110 and name HG2* )) 4.77 2.97 0.48 restraint successfully read: 2407 reading restraint 2408 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HB2 )) ((resid 100 and name HN )) 4.36 2.56 0.44 restraint successfully read: 2408 reading restraint 2409 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HB2 )) ((resid 99 and name HN )) 4.82 3.02 0.48 restraint successfully read: 2409 reading restraint 2410 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HB1 )) ((resid 100 and name HN )) 4.36 2.56 0.44 restraint successfully read: 2410 reading restraint 2411 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HB* )) ((resid 102 and name HN )) 4.55 2.75 0.46 restraint successfully read: 2411 reading restraint 2412 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 98 and name HB* )) 4.79 2.99 0.48 restraint successfully read: 2412 reading restraint 2413 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HA )) ((resid 57 and name HE )) 4.51 2.71 0.45 restraint successfully read: 2413 reading restraint 2414 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 98 and name HA )) 3.59 1.79 0.36 restraint successfully read: 2414 reading restraint 2415 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HA )) ((resid 98 and name HB* )) 4.13 2.33 0.41 restraint successfully read: 2415 reading restraint 2416 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 98 and name HB* )) 3.41 1.61 0.34 restraint successfully read: 2416 reading restraint 2417 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 98 and name HB* )) 3.33 1.53 0.33 restraint successfully read: 2417 reading restraint 2418 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 98 and name HB* )) 4.78 2.98 0.48 restraint successfully read: 2418 reading restraint 2419 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 98 and name HA )) 5.01 3.21 0.50 restraint successfully read: 2419 reading restraint 2420 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 98 and name HA )) 5.04 3.24 0.50 restraint successfully read: 2420 reading restraint 2421 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 99 and name HA )) 3.67 1.87 0.37 restraint successfully read: 2421 reading restraint 2422 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HB1 )) ((resid 103 and name HB2 )) 4.64 2.84 0.46 restraint successfully read: 2422 reading restraint 2423 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HB* )) ((resid 99 and name HB1 )) 5.47 3.67 0.55 restraint successfully read: 2423 reading restraint 2424 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 99 and name HB1 )) 4.99 3.19 0.50 restraint successfully read: 2424 reading restraint 2425 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 100 and name HB2 )) 5.24 3.44 0.52 restraint successfully read: 2425 reading restraint 2426 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HB1 )) ((resid 100 and name HA )) 4.87 3.07 0.49 restraint successfully read: 2426 reading restraint 2427 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HA )) ((resid 105 and name HG2 )) 4.49 2.69 0.45 restraint successfully read: 2427 reading restraint 2428 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HA )) ((resid 105 and name HG1 )) 4.67 2.87 0.47 restraint successfully read: 2428 reading restraint 2429 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HA )) ((resid 110 and name HG2* )) 3.80 2.00 0.38 restraint successfully read: 2429 reading restraint 2430 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD1* )) ((resid 107 and name HA )) 5.56 3.76 0.56 restraint successfully read: 2430 reading restraint 2431 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HG )) ((resid 101 and name HD1* )) 4.89 3.09 0.49 restraint successfully read: 2431 reading restraint 2432 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 101 and name HD1* )) 3.87 2.07 0.39 restraint successfully read: 2432 reading restraint 2433 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB2 )) ((resid 101 and name HD1* )) 4.03 2.23 0.40 restraint successfully read: 2433 reading restraint 2434 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 101 and name HD1* )) 3.92 2.12 0.39 restraint successfully read: 2434 reading restraint 2435 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD1* )) ((resid 101 and name HD1* )) 3.66 1.86 0.37 restraint successfully read: 2435 reading restraint 2436 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD1* )) ((resid 110 and name HG2* )) 3.34 1.54 0.33 restraint successfully read: 2436 reading restraint 2437 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD1* )) ((resid 101 and name HD2* )) 3.15 1.35 0.32 restraint successfully read: 2437 reading restraint 2438 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD2* )) ((resid 110 and name HG1* )) 3.72 1.92 0.37 restraint successfully read: 2438 reading restraint 2439 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD2* )) ((resid 110 and name HG2* )) 4.11 2.31 0.41 restraint successfully read: 2439 reading restraint 2440 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG12 )) ((resid 101 and name HD2* )) 4.32 2.52 0.43 restraint successfully read: 2440 reading restraint 2441 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 101 and name HD2* )) 3.27 1.47 0.33 restraint successfully read: 2441 reading restraint 2442 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HB )) ((resid 101 and name HD2* )) 4.33 2.53 0.43 restraint successfully read: 2442 reading restraint 2443 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 101 and name HD2* )) 4.23 2.43 0.42 restraint successfully read: 2443 reading restraint 2444 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE21 )) ((resid 101 and name HD1* )) 3.87 2.07 0.39 restraint successfully read: 2444 reading restraint 2445 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE22 )) ((resid 101 and name HD1* )) 4.49 2.69 0.45 restraint successfully read: 2445 reading restraint 2446 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HN )) ((resid 101 and name HD1* )) 5.52 3.72 0.55 restraint successfully read: 2446 reading restraint 2447 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD1* )) ((resid 104 and name HN )) 5.85 4.05 0.58 restraint successfully read: 2447 reading restraint 2448 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 101 and name HD2* )) 3.78 1.98 0.38 restraint successfully read: 2448 reading restraint 2449 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HN )) ((resid 101 and name HD2* )) 5.25 3.45 0.53 restraint successfully read: 2449 reading restraint 2450 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HB2 )) ((resid 110 and name HG2* )) 5.03 3.23 0.50 restraint successfully read: 2450 reading restraint 2451 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HB1 )) ((resid 110 and name HG2* )) 5.03 3.23 0.50 restraint successfully read: 2451 reading restraint 2452 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HG )) ((resid 110 and name HG2* )) 5.46 3.66 0.55 restraint successfully read: 2452 reading restraint 2453 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HG2 )) ((resid 102 and name HA )) 4.13 2.33 0.41 restraint successfully read: 2453 reading restraint 2454 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HG1 )) ((resid 102 and name HA )) 4.26 2.46 0.43 restraint successfully read: 2454 reading restraint 2455 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD1* )) ((resid 102 and name HA )) 4.89 3.09 0.49 restraint successfully read: 2455 reading restraint 2456 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 102 and name HA )) 4.74 2.94 0.47 restraint successfully read: 2456 reading restraint 2457 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HG )) ((resid 102 and name HB1 )) 5.29 3.49 0.53 restraint successfully read: 2457 reading restraint 2458 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 102 and name HB1 )) 5.53 3.73 0.55 restraint successfully read: 2458 reading restraint 2459 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HA )) ((resid 103 and name HG2 )) 5.86 4.06 0.59 restraint successfully read: 2459 reading restraint 2460 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB2 )) ((resid 102 and name HA )) 5.02 3.22 0.50 restraint successfully read: 2460 reading restraint 2461 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HD* )) ((resid 103 and name HG1 )) 4.71 2.91 0.47 restraint successfully read: 2461 reading restraint 2462 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HD* )) ((resid 103 and name HG2 )) 3.98 2.18 0.40 restraint successfully read: 2462 reading restraint 2463 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HA )) ((resid 105 and name HN )) 5.34 3.54 0.53 restraint successfully read: 2463 reading restraint 2464 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HA )) ((resid 103 and name HA )) 4.75 2.95 0.47 restraint successfully read: 2464 reading restraint 2465 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HA )) ((resid 103 and name HG1 )) 4.77 2.97 0.48 restraint successfully read: 2465 reading restraint 2466 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HA )) ((resid 103 and name HG2 )) 4.80 3.00 0.48 restraint successfully read: 2466 reading restraint 2467 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HB2 )) ((resid 105 and name HG1 )) 5.52 3.72 0.55 restraint successfully read: 2467 reading restraint 2468 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB1 )) ((resid 109 and name HB2 )) 4.39 2.59 0.44 restraint successfully read: 2468 reading restraint 2469 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB2 )) ((resid 109 and name HB2 )) 4.62 2.82 0.46 restraint successfully read: 2469 reading restraint 2470 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HA )) ((resid 106 and name HB1 )) 5.87 4.07 0.59 restraint successfully read: 2470 reading restraint 2471 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HA )) ((resid 106 and name HB2 )) 4.14 2.34 0.41 restraint successfully read: 2471 reading restraint 2472 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HA )) ((resid 110 and name HG1* )) 4.53 2.73 0.45 restraint successfully read: 2472 reading restraint 2473 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HA )) ((resid 110 and name HG2* )) 3.58 1.78 0.36 restraint successfully read: 2473 reading restraint 2474 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HD22 )) ((resid 109 and name HG1 )) 5.14 3.34 0.51 restraint successfully read: 2474 reading restraint 2475 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB1 )) ((resid 109 and name HB1 )) 4.06 2.26 0.41 restraint successfully read: 2475 reading restraint 2476 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB1 )) ((resid 109 and name HB2 )) 4.49 2.69 0.45 restraint successfully read: 2476 reading restraint 2477 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB2 )) ((resid 109 and name HB1 )) 4.61 2.81 0.46 restraint successfully read: 2477 reading restraint 2478 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB2 )) ((resid 109 and name HB2 )) 5.01 3.21 0.50 restraint successfully read: 2478 reading restraint 2479 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HZ )) ((resid 110 and name HA )) 5.04 3.24 0.50 restraint successfully read: 2479 reading restraint 2480 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HZ )) ((resid 110 and name HG1* )) 4.04 2.24 0.40 restraint successfully read: 2480 reading restraint 2481 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 113 and name HN )) 4.88 3.08 0.49 restraint successfully read: 2481 reading restraint 2482 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 114 and name HN )) 4.50 2.70 0.45 restraint successfully read: 2482 reading restraint 2483 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB2 )) ((resid 110 and name HG2* )) 5.08 3.28 0.51 restraint successfully read: 2483 reading restraint 2484 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB1 )) ((resid 110 and name HG2* )) 5.08 3.28 0.51 restraint successfully read: 2484 reading restraint 2485 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HB2 )) ((resid 110 and name HG2* )) 5.41 3.61 0.54 restraint successfully read: 2485 reading restraint 2486 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD1* )) ((resid 110 and name HG1* )) 3.19 1.39 0.32 restraint successfully read: 2486 reading restraint 2487 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 114 and name HD2* )) 3.97 2.17 0.40 restraint successfully read: 2487 reading restraint 2488 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 114 and name HD1* )) 3.17 1.37 0.32 restraint successfully read: 2488 reading restraint 2489 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD1* )) ((resid 110 and name HG1* )) 3.57 1.77 0.36 restraint successfully read: 2489 reading restraint 2490 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 114 and name HG )) 3.87 2.07 0.39 restraint successfully read: 2490 reading restraint 2491 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 113 and name HB1 )) 4.90 3.10 0.49 restraint successfully read: 2491 reading restraint 2492 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HA )) ((resid 110 and name HG1* )) 5.24 3.44 0.52 restraint successfully read: 2492 reading restraint 2493 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB2 )) ((resid 110 and name HA )) 4.96 3.16 0.50 restraint successfully read: 2493 reading restraint 2494 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HN )) ((resid 111 and name HB1 )) 5.58 3.78 0.56 restraint successfully read: 2494 reading restraint 2495 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HE* )) ((resid 111 and name HB1 )) 5.16 3.36 0.52 restraint successfully read: 2495 reading restraint 2496 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HE* )) ((resid 111 and name HD1* )) 3.82 2.02 0.38 restraint successfully read: 2496 reading restraint 2497 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HZ )) ((resid 111 and name HD1* )) 4.44 2.64 0.44 restraint successfully read: 2497 reading restraint 2498 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HD* )) ((resid 111 and name HD2* )) 4.23 2.43 0.42 restraint successfully read: 2498 reading restraint 2499 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HZ )) ((resid 111 and name HD2* )) 4.39 2.59 0.44 restraint successfully read: 2499 reading restraint 2500 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HN )) ((resid 111 and name HD1* )) 4.40 2.60 0.44 restraint successfully read: 2500 reading restraint 2501 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HZ )) ((resid 111 and name HA )) 5.36 3.56 0.54 restraint successfully read: 2501 reading restraint 2502 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HN )) ((resid 111 and name HA )) 6.07 4.27 0.61 restraint successfully read: 2502 reading restraint 2503 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HN )) ((resid 111 and name HD1* )) 5.20 3.40 0.52 restraint successfully read: 2503 reading restraint 2504 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HD1* )) ((resid 114 and name HN )) 5.70 3.90 0.57 restraint successfully read: 2504 reading restraint 2505 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB1 )) ((resid 111 and name HD1* )) 4.57 2.77 0.46 restraint successfully read: 2505 reading restraint 2506 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 111 and name HD1* )) 4.71 2.91 0.47 restraint successfully read: 2506 reading restraint 2507 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB2 )) ((resid 111 and name HD1* )) 4.57 2.77 0.46 restraint successfully read: 2507 reading restraint 2508 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 111 and name HD1* )) 3.37 1.57 0.34 restraint successfully read: 2508 reading restraint 2509 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB1 )) ((resid 111 and name HD2* )) 4.21 2.41 0.42 restraint successfully read: 2509 reading restraint 2510 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB2 )) ((resid 111 and name HD2* )) 4.21 2.41 0.42 restraint successfully read: 2510 reading restraint 2511 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 111 and name HG )) 4.02 2.22 0.40 restraint successfully read: 2511 reading restraint 2512 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HA )) ((resid 111 and name HD2* )) 4.40 2.60 0.44 restraint successfully read: 2512 reading restraint 2513 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HG2 )) ((resid 111 and name HD1* )) 3.91 2.11 0.39 restraint successfully read: 2513 reading restraint 2514 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HD1* )) ((resid 114 and name HB2 )) 4.27 2.47 0.43 restraint successfully read: 2514 reading restraint 2515 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HB1 )) ((resid 111 and name HD1* )) 5.07 3.27 0.51 restraint successfully read: 2515 reading restraint 2516 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 111 and name HD1* )) 3.34 1.54 0.33 restraint successfully read: 2516 reading restraint 2517 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HB1 )) ((resid 111 and name HD2* )) 5.87 4.07 0.59 restraint successfully read: 2517 reading restraint 2518 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HG )) ((resid 114 and name HG )) 6.20 4.40 0.62 restraint successfully read: 2518 reading restraint 2519 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HG )) ((resid 114 and name HB2 )) 4.82 3.02 0.48 restraint successfully read: 2519 reading restraint 2520 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HB1 )) ((resid 115 and name HG2* )) 4.51 2.71 0.45 restraint successfully read: 2520 reading restraint 2521 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HD1* )) ((resid 111 and name HB2 )) 5.09 3.29 0.51 restraint successfully read: 2521 reading restraint 2522 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 111 and name HA )) 4.13 2.33 0.41 restraint successfully read: 2522 reading restraint 2523 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HA )) ((resid 115 and name HG1* )) 4.16 2.36 0.42 restraint successfully read: 2523 reading restraint 2524 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 113 and name HB1 )) 4.47 2.67 0.45 restraint successfully read: 2524 reading restraint 2525 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 113 and name HB2 )) 3.94 2.14 0.39 restraint successfully read: 2525 reading restraint 2526 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HB1 )) ((resid 114 and name HD2* )) 4.68 2.88 0.47 restraint successfully read: 2526 reading restraint 2527 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HB1 )) ((resid 114 and name HD1* )) 5.06 3.26 0.51 restraint successfully read: 2527 reading restraint 2528 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HB2 )) ((resid 114 and name HG )) 5.27 3.47 0.53 restraint successfully read: 2528 reading restraint 2529 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 95 and name HG2* )) ((resid 113 and name HB2 )) 5.62 3.82 0.56 restraint successfully read: 2529 reading restraint 2530 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 113 and name HB2 )) 5.11 3.31 0.51 restraint successfully read: 2530 reading restraint 2531 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HB2 )) ((resid 114 and name HD2* )) 5.47 3.67 0.55 restraint successfully read: 2531 reading restraint 2532 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 113 and name HB2 )) 5.28 3.48 0.53 restraint successfully read: 2532 reading restraint 2533 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 113 and name HB2 )) 5.81 4.01 0.58 restraint successfully read: 2533 reading restraint 2534 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HB1 )) ((resid 114 and name HG )) 4.95 3.15 0.49 restraint successfully read: 2534 reading restraint 2535 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 114 and name HB1 )) 4.22 2.42 0.42 restraint successfully read: 2535 reading restraint 2536 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HA )) ((resid 114 and name HD2* )) 4.80 3.00 0.48 restraint successfully read: 2536 reading restraint 2537 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 114 and name HD2* )) 2.96 1.16 0.30 restraint successfully read: 2537 reading restraint 2538 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HZ )) ((resid 114 and name HD2* )) 4.26 2.46 0.43 restraint successfully read: 2538 reading restraint 2539 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ3 )) ((resid 114 and name HD2* )) 3.87 2.07 0.39 restraint successfully read: 2539 reading restraint 2540 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 114 and name HD2* )) 4.48 2.68 0.45 restraint successfully read: 2540 reading restraint 2541 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ3 )) ((resid 114 and name HB2 )) 5.21 3.41 0.52 restraint successfully read: 2541 reading restraint 2542 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ3 )) ((resid 114 and name HA )) 5.00 3.20 0.50 restraint successfully read: 2542 reading restraint 2543 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 114 and name HA )) 4.86 3.06 0.49 restraint successfully read: 2543 reading restraint 2544 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HD2* )) ((resid 117 and name HN )) 5.16 3.36 0.52 restraint successfully read: 2544 reading restraint 2545 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 114 and name HD2* )) 4.34 2.54 0.43 restraint successfully read: 2545 reading restraint 2546 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE3 )) ((resid 114 and name HD2* )) 5.36 3.56 0.54 restraint successfully read: 2546 reading restraint 2547 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HD2* )) ((resid 117 and name HB1 )) 3.99 2.19 0.40 restraint successfully read: 2547 reading restraint 2548 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 114 and name HD2* )) 4.07 2.27 0.41 restraint successfully read: 2548 reading restraint 2549 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HD2* )) ((resid 117 and name HD2* )) 3.27 1.47 0.33 restraint successfully read: 2549 reading restraint 2550 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HB )) ((resid 116 and name HG2* )) 5.53 3.73 0.55 restraint successfully read: 2550 reading restraint 2551 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 119 and name HG1 )) 4.65 2.85 0.47 restraint successfully read: 2551 reading restraint 2552 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 119 and name HG2 )) 4.65 2.85 0.47 restraint successfully read: 2552 reading restraint 2553 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 119 and name HD2 )) 4.59 2.79 0.46 restraint successfully read: 2553 reading restraint 2554 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 119 and name HD1 )) 4.86 3.06 0.49 restraint successfully read: 2554 reading restraint 2555 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 119 and name HE2 )) 5.20 3.40 0.52 restraint successfully read: 2555 reading restraint 2556 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 119 and name HE1 )) 5.20 3.40 0.52 restraint successfully read: 2556 reading restraint 2557 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 116 and name HA )) 4.81 3.01 0.48 restraint successfully read: 2557 reading restraint 2558 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB1 )) ((resid 115 and name HG2* )) 3.61 1.81 0.36 restraint successfully read: 2558 reading restraint 2559 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB2 )) ((resid 115 and name HG2* )) 3.61 1.81 0.36 restraint successfully read: 2559 reading restraint 2560 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HA )) ((resid 115 and name HG2* )) 3.58 1.78 0.36 restraint successfully read: 2560 reading restraint 2561 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HA )) ((resid 115 and name HG2* )) 3.98 2.18 0.40 restraint successfully read: 2561 reading restraint 2562 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HB )) ((resid 115 and name HG2* )) 4.89 3.09 0.49 restraint successfully read: 2562 reading restraint 2563 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 115 and name HG2* )) 3.85 2.05 0.38 restraint successfully read: 2563 reading restraint 2564 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HB2 )) ((resid 115 and name HG2* )) 4.66 2.86 0.47 restraint successfully read: 2564 reading restraint 2565 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 113 and name HN )) ((resid 115 and name HG2* )) 5.10 3.30 0.51 restraint successfully read: 2565 reading restraint 2566 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 119 and name HN )) 4.47 2.67 0.45 restraint successfully read: 2566 reading restraint 2567 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HB )) ((resid 19 and name HA )) 5.59 3.79 0.56 restraint successfully read: 2567 reading restraint 2568 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 118 and name HB1 )) 6.20 4.40 0.62 restraint successfully read: 2568 reading restraint 2569 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 120 and name HG2* )) 3.06 1.26 0.31 restraint successfully read: 2569 reading restraint 2570 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 116 and name HG2* )) 2.99 1.19 0.30 restraint successfully read: 2570 reading restraint 2571 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 119 and name HB2 )) 3.98 2.18 0.40 restraint successfully read: 2571 reading restraint 2572 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 120 and name HB )) 5.22 3.42 0.52 restraint successfully read: 2572 reading restraint 2573 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 119 and name HD1 )) 4.49 2.69 0.45 restraint successfully read: 2573 reading restraint 2574 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 117 and name HB2 )) 4.83 3.03 0.48 restraint successfully read: 2574 reading restraint 2575 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ3 )) ((resid 117 and name HD2* )) 4.38 2.58 0.44 restraint successfully read: 2575 reading restraint 2576 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 117 and name HA )) 3.73 1.93 0.37 restraint successfully read: 2576 reading restraint 2577 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD1* )) ((resid 117 and name HA )) 4.23 2.43 0.42 restraint successfully read: 2577 reading restraint 2578 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 117 and name HB2 )) 4.18 2.38 0.42 restraint successfully read: 2578 reading restraint 2579 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD2* )) ((resid 117 and name HB2 )) 5.27 3.47 0.53 restraint successfully read: 2579 reading restraint 2580 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD1* )) ((resid 117 and name HB2 )) 5.49 3.69 0.55 restraint successfully read: 2580 reading restraint 2581 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD1* )) ((resid 117 and name HB1 )) 5.79 3.99 0.58 restraint successfully read: 2581 reading restraint 2582 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 117 and name HB1 )) 6.07 4.27 0.61 restraint successfully read: 2582 reading restraint 2583 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HD2* )) ((resid 121 and name HG2* )) 4.41 2.61 0.44 restraint successfully read: 2583 reading restraint 2584 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HA )) ((resid 117 and name HD2* )) 4.13 2.33 0.41 restraint successfully read: 2584 reading restraint 2585 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HA )) ((resid 117 and name HG )) 4.99 3.19 0.50 restraint successfully read: 2585 reading restraint 2586 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD1* )) ((resid 118 and name HA )) 4.59 2.79 0.46 restraint successfully read: 2586 reading restraint 2587 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HA )) ((resid 120 and name HG2* )) 5.14 3.34 0.51 restraint successfully read: 2587 reading restraint 2588 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 118 and name HA )) ((resid 121 and name HG2* )) 4.84 3.04 0.48 restraint successfully read: 2588 reading restraint 2589 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HG )) ((resid 118 and name HA )) 4.96 3.16 0.50 restraint successfully read: 2589 reading restraint 2590 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 119 and name HB2 )) 4.51 2.71 0.45 restraint successfully read: 2590 reading restraint 2591 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HB2 )) ((resid 120 and name HG1* )) 4.37 2.57 0.44 restraint successfully read: 2591 reading restraint 2592 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 30 and name HB2 )) 5.51 3.71 0.55 restraint successfully read: 2592 reading restraint 2593 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HB1 )) ((resid 120 and name HG2* )) 5.15 3.35 0.52 restraint successfully read: 2593 reading restraint 2594 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HD1 )) ((resid 120 and name HG1* )) 5.29 3.49 0.53 restraint successfully read: 2594 reading restraint 2595 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 120 and name HG2* )) 4.30 2.50 0.43 restraint successfully read: 2595 reading restraint 2596 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HG2* )) ((resid 123 and name HN )) 5.31 3.51 0.53 restraint successfully read: 2596 reading restraint 2597 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 120 and name HA )) 5.07 3.27 0.51 restraint successfully read: 2597 reading restraint 2598 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HA )) ((resid 121 and name HG2* )) 5.29 3.49 0.53 restraint successfully read: 2598 reading restraint 2599 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HA )) ((resid 122 and name HB* )) 5.65 3.85 0.56 restraint successfully read: 2599 reading restraint 2600 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HB2 )) ((resid 120 and name HA )) 4.84 3.04 0.48 restraint successfully read: 2600 reading restraint 2601 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HB1 )) ((resid 120 and name HG1* )) 4.13 2.33 0.41 restraint successfully read: 2601 reading restraint 2602 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB1 )) ((resid 120 and name HG1* )) 3.71 1.91 0.37 restraint successfully read: 2602 reading restraint 2603 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 120 and name HG1* )) 3.07 1.27 0.31 restraint successfully read: 2603 reading restraint 2604 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 120 and name HG1* )) 3.57 1.77 0.36 restraint successfully read: 2604 reading restraint 2605 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD2* )) ((resid 120 and name HG2* )) 3.06 1.26 0.31 restraint successfully read: 2605 reading restraint 2606 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD1* )) ((resid 120 and name HG2* )) 3.21 1.41 0.32 restraint successfully read: 2606 reading restraint 2607 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HG2* )) ((resid 121 and name HG2* )) 3.14 1.34 0.31 restraint successfully read: 2607 reading restraint 2608 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HG2* )) ((resid 124 and name HG11 )) 5.35 3.55 0.54 restraint successfully read: 2608 reading restraint 2609 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HB2 )) ((resid 120 and name HG2* )) 4.28 2.48 0.43 restraint successfully read: 2609 reading restraint 2610 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HG )) ((resid 120 and name HG2* )) 4.66 2.86 0.47 restraint successfully read: 2610 reading restraint 2611 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HB2 )) ((resid 120 and name HG2* )) 4.30 2.50 0.43 restraint successfully read: 2611 reading restraint 2612 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 120 and name HG2* )) 4.68 2.88 0.47 restraint successfully read: 2612 reading restraint 2613 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HA )) ((resid 120 and name HG2* )) 3.21 1.41 0.32 restraint successfully read: 2613 reading restraint 2614 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 120 and name HG1* )) 3.82 2.02 0.38 restraint successfully read: 2614 reading restraint 2615 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HG2* )) ((resid 121 and name HA )) 4.19 2.39 0.42 restraint successfully read: 2615 reading restraint 2616 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HA )) ((resid 121 and name HA )) 4.96 3.16 0.50 restraint successfully read: 2616 reading restraint 2617 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HA )) ((resid 120 and name HG1* )) 4.87 3.07 0.49 restraint successfully read: 2617 reading restraint 2618 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HB )) ((resid 120 and name HG1* )) 5.06 3.26 0.51 restraint successfully read: 2618 reading restraint 2619 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HA )) ((resid 120 and name HG2* )) 5.26 3.46 0.53 restraint successfully read: 2619 reading restraint 2620 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HB2 )) ((resid 120 and name HG1* )) 5.33 3.53 0.53 restraint successfully read: 2620 reading restraint 2621 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 120 and name HG1* )) 4.53 2.73 0.45 restraint successfully read: 2621 reading restraint 2622 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HN )) ((resid 121 and name HG2* )) 4.71 2.91 0.47 restraint successfully read: 2622 reading restraint 2623 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 121 and name HG2* )) 5.16 3.36 0.52 restraint successfully read: 2623 reading restraint 2624 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HA )) ((resid 124 and name HG11 )) 4.39 2.59 0.44 restraint successfully read: 2624 reading restraint 2625 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD1* )) ((resid 121 and name HA )) 4.79 2.99 0.48 restraint successfully read: 2625 reading restraint 2626 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HA )) ((resid 124 and name HD1* )) 3.68 1.88 0.37 restraint successfully read: 2626 reading restraint 2627 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HB )) ((resid 126 and name HG )) 4.01 2.21 0.40 restraint successfully read: 2627 reading restraint 2628 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD1* )) ((resid 121 and name HB )) 3.85 2.05 0.38 restraint successfully read: 2628 reading restraint 2629 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HB )) ((resid 126 and name HD1* )) 4.40 2.60 0.44 restraint successfully read: 2629 reading restraint 2630 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HD1* )) ((resid 121 and name HG2* )) 2.78 0.98 0.28 restraint successfully read: 2630 reading restraint 2631 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD1* )) ((resid 121 and name HG2* )) 3.28 1.48 0.33 restraint successfully read: 2631 reading restraint 2632 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD1* )) ((resid 121 and name HG2* )) 2.94 1.14 0.29 restraint successfully read: 2632 reading restraint 2633 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HG2* )) ((resid 124 and name HG11 )) 4.15 2.35 0.42 restraint successfully read: 2633 reading restraint 2634 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HG )) ((resid 121 and name HG2* )) 3.91 2.11 0.39 restraint successfully read: 2634 reading restraint 2635 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HB2 )) ((resid 121 and name HG2* )) 4.15 2.35 0.42 restraint successfully read: 2635 reading restraint 2636 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HB )) ((resid 121 and name HG2* )) 4.17 2.37 0.42 restraint successfully read: 2636 reading restraint 2637 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HA )) ((resid 121 and name HG2* )) 4.44 2.64 0.44 restraint successfully read: 2637 reading restraint 2638 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HN )) ((resid 122 and name HB* )) 5.06 3.26 0.51 restraint successfully read: 2638 reading restraint 2639 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HA )) ((resid 126 and name HN )) 5.20 3.40 0.52 restraint successfully read: 2639 reading restraint 2640 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HB* )) ((resid 123 and name HB2 )) 5.17 3.37 0.52 restraint successfully read: 2640 reading restraint 2641 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HB* )) ((resid 123 and name HB1 )) 5.17 3.37 0.52 restraint successfully read: 2641 reading restraint 2642 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HN )) ((resid 124 and name HD1* )) 5.35 3.55 0.54 restraint successfully read: 2642 reading restraint 2643 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HN )) ((resid 124 and name HD1* )) 5.99 4.19 0.60 restraint successfully read: 2643 reading restraint 2644 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HA )) ((resid 98 and name HB* )) 5.41 3.61 0.54 restraint successfully read: 2644 reading restraint 2645 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HB* )) ((resid 124 and name HB )) 6.00 4.20 0.60 restraint successfully read: 2645 reading restraint 2646 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HG2* )) ((resid 124 and name HB )) 4.94 3.14 0.49 restraint successfully read: 2646 reading restraint 2647 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HG2* )) ((resid 124 and name HG2* )) 4.79 2.99 0.48 restraint successfully read: 2647 reading restraint 2648 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HA )) ((resid 124 and name HG12 )) 4.24 2.44 0.42 restraint successfully read: 2648 reading restraint 2649 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HB )) ((resid 124 and name HD1* )) 4.02 2.22 0.40 restraint successfully read: 2649 reading restraint 2650 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HG2* )) ((resid 124 and name HD1* )) 3.60 1.80 0.36 restraint successfully read: 2650 reading restraint 2651 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HA )) ((resid 124 and name HB )) 4.77 2.97 0.48 restraint successfully read: 2651 reading restraint 2652 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HG2* )) ((resid 125 and name HA2 )) 5.52 3.72 0.55 restraint successfully read: 2652 reading restraint 2653 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HG2* )) ((resid 125 and name HA1 )) 5.52 3.72 0.55 restraint successfully read: 2653 reading restraint 2654 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 121 and name HA )) ((resid 124 and name HG2* )) 4.53 2.73 0.45 restraint successfully read: 2654 reading restraint 2655 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD2* )) ((resid 101 and name HD2* )) 3.99 2.19 0.40 restraint successfully read: 2655 reading restraint 2656 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD2* )) ((resid 101 and name HD1* )) 4.31 2.51 0.43 restraint successfully read: 2656 reading restraint 2657 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HB1 )) ((resid 103 and name HG1 )) 5.06 3.26 0.51 restraint successfully read: 2657 reading restraint 2658 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 104 and name HA1 )) 5.60 3.80 0.56 restraint successfully read: 2658 reading restraint 2659 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 104 and name HA2 )) 5.60 3.80 0.56 restraint successfully read: 2659 reading restraint 2660 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HB )) ((resid 111 and name HD1* )) 4.06 2.26 0.41 restraint successfully read: 2660 reading restraint 2661 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HB )) ((resid 111 and name HG )) 5.57 3.77 0.56 restraint successfully read: 2661 reading restraint 2662 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HB )) ((resid 111 and name HD2* )) 6.03 4.23 0.60 restraint successfully read: 2662 reading restraint 2663 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG1 )) ((resid 111 and name HD1* )) 4.13 2.33 0.41 restraint successfully read: 2663 reading restraint 2664 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG1 )) ((resid 111 and name HG )) 5.01 3.21 0.50 restraint successfully read: 2664 reading restraint 2665 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG1 )) ((resid 111 and name HD2* )) 5.60 3.80 0.56 restraint successfully read: 2665 reading restraint 2666 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 111 and name HD1* )) 5.07 3.27 0.51 restraint successfully read: 2666 reading restraint 2667 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 93 and name HD2* )) 6.20 4.40 0.62 restraint successfully read: 2667 reading restraint 2668 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 111 and name HG )) 6.20 4.40 0.62 restraint successfully read: 2668 reading restraint 2669 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 110 and name HG1* )) ((resid 111 and name HD2* )) 6.20 4.40 0.62 restraint successfully read: 2669 reading restraint 2670 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 111 and name HD1* )) 3.34 1.54 0.33 restraint successfully read: 2670 reading restraint 2671 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HG )) ((resid 93 and name HD2* )) 3.71 1.91 0.37 restraint successfully read: 2671 reading restraint 2672 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HG )) ((resid 115 and name HG2* )) 5.05 3.25 0.51 restraint successfully read: 2672 reading restraint 2673 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 114 and name HB1 )) ((resid 115 and name HG2* )) 4.57 2.77 0.46 restraint successfully read: 2673 reading restraint 2674 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB2 )) ((resid 120 and name HG1* )) 3.71 1.91 0.37 restraint successfully read: 2674 reading restraint 2675 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HA )) ((resid 16 and name HG2 )) 4.69 2.89 0.47 restraint successfully read: 2675 reading restraint 2676 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HA )) ((resid 34 and name HD1* )) 5.13 3.33 0.51 restraint successfully read: 2676 reading restraint 2677 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 15 and name HA )) 3.95 2.15 0.40 restraint successfully read: 2677 reading restraint 2678 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 37 and name HB2 )) 4.10 2.30 0.41 restraint successfully read: 2678 reading restraint 2679 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 37 and name HB1 )) 3.94 2.14 0.39 restraint successfully read: 2679 reading restraint 2680 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 21 and name HD1* )) 3.27 1.47 0.33 restraint successfully read: 2680 reading restraint 2681 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 37 and name HA )) 4.95 3.15 0.49 restraint successfully read: 2681 reading restraint 2682 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 24 and name HG )) 5.12 3.32 0.51 restraint successfully read: 2682 reading restraint 2683 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 27 and name HB2 )) 4.24 2.44 0.42 restraint successfully read: 2683 reading restraint 2684 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HA )) ((resid 23 and name HG2* )) 4.40 2.60 0.44 restraint successfully read: 2684 reading restraint 2685 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE1 )) ((resid 24 and name HG )) 5.07 3.27 0.51 restraint successfully read: 2685 reading restraint 2686 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD1* )) ((resid 54 and name HG )) 5.54 3.74 0.55 restraint successfully read: 2686 reading restraint 2687 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 57 and name HB2 )) 5.19 3.39 0.52 restraint successfully read: 2687 reading restraint 2688 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 57 and name HB1 )) 5.19 3.39 0.52 restraint successfully read: 2688 reading restraint 2689 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HB )) ((resid 53 and name HB2 )) 3.94 2.14 0.39 restraint successfully read: 2689 reading restraint 2690 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB2 )) ((resid 26 and name HG2* )) 4.46 2.66 0.45 restraint successfully read: 2690 reading restraint 2691 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB1 )) ((resid 26 and name HG2* )) 3.98 2.18 0.40 restraint successfully read: 2691 reading restraint 2692 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD1* )) ((resid 26 and name HG2* )) 4.01 2.21 0.40 restraint successfully read: 2692 reading restraint 2693 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB1 )) ((resid 26 and name HG2* )) 4.32 2.52 0.43 restraint successfully read: 2693 reading restraint 2694 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HB1 )) 4.37 2.57 0.44 restraint successfully read: 2694 reading restraint 2695 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HG1 )) 4.47 2.67 0.45 restraint successfully read: 2695 reading restraint 2696 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 54 and name HB1 )) 4.88 3.08 0.49 restraint successfully read: 2696 reading restraint 2697 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 54 and name HD1* )) 3.84 2.04 0.38 restraint successfully read: 2697 reading restraint 2698 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD1* )) ((resid 26 and name HG1* )) 4.85 3.05 0.48 restraint successfully read: 2698 reading restraint 2699 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HB )) ((resid 50 and name HA )) 4.72 2.92 0.47 restraint successfully read: 2699 reading restraint 2700 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HB )) ((resid 50 and name HA )) 5.29 3.49 0.53 restraint successfully read: 2700 reading restraint 2701 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 27 and name HB2 )) 6.06 4.26 0.61 restraint successfully read: 2701 reading restraint 2702 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 58 and name HD2* )) 6.20 4.40 0.62 restraint successfully read: 2702 reading restraint 2703 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HN )) ((resid 26 and name HG2* )) 4.51 2.71 0.45 restraint successfully read: 2703 reading restraint 2704 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HN )) ((resid 26 and name HG2* )) 4.88 3.08 0.49 restraint successfully read: 2704 reading restraint 2705 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG2* )) ((resid 54 and name HN )) 4.43 2.63 0.44 restraint successfully read: 2705 reading restraint 2706 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 25 and name HN )) ((resid 26 and name HG1* )) 5.35 3.55 0.54 restraint successfully read: 2706 reading restraint 2707 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HG1* )) ((resid 54 and name HN )) 4.51 2.71 0.45 restraint successfully read: 2707 reading restraint 2708 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HB1 )) ((resid 50 and name HG1* )) 4.84 3.04 0.48 restraint successfully read: 2708 reading restraint 2709 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG11 )) ((resid 29 and name HA )) 4.77 2.97 0.48 restraint successfully read: 2709 reading restraint 2710 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 34 and name HG2* )) 4.49 2.69 0.45 restraint successfully read: 2710 reading restraint 2711 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HG2 )) ((resid 37 and name HB2 )) 4.61 2.81 0.46 restraint successfully read: 2711 reading restraint 2712 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HD* )) ((resid 41 and name HA )) 5.11 3.31 0.51 restraint successfully read: 2712 reading restraint 2713 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HE* )) ((resid 41 and name HA )) 5.10 3.30 0.51 restraint successfully read: 2713 reading restraint 2714 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 45 and name HD1* )) 4.55 2.75 0.46 restraint successfully read: 2714 reading restraint 2715 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB2 )) ((resid 45 and name HD1* )) 4.53 2.73 0.45 restraint successfully read: 2715 reading restraint 2716 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 41 and name HD1* )) 3.43 1.63 0.34 restraint successfully read: 2716 reading restraint 2717 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 41 and name HD1* )) 3.10 1.30 0.31 restraint successfully read: 2717 reading restraint 2718 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 41 and name HD2* )) 3.03 1.23 0.30 restraint successfully read: 2718 reading restraint 2719 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 41 and name HD1* )) 2.98 1.18 0.30 restraint successfully read: 2719 reading restraint 2720 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 107 and name HB2 )) 5.52 3.72 0.55 restraint successfully read: 2720 reading restraint 2721 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HA )) ((resid 46 and name HB1 )) 5.81 4.01 0.58 restraint successfully read: 2721 reading restraint 2722 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB1 )) ((resid 102 and name HA )) 6.18 4.38 0.62 restraint successfully read: 2722 reading restraint 2723 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HA )) ((resid 46 and name HB2 )) 5.43 3.63 0.54 restraint successfully read: 2723 reading restraint 2724 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HA )) ((resid 46 and name HG1 )) 5.01 3.21 0.50 restraint successfully read: 2724 reading restraint 2725 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 50 and name HA )) 4.16 2.36 0.42 restraint successfully read: 2725 reading restraint 2726 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 70 and name HG1 )) 3.82 2.02 0.38 restraint successfully read: 2726 reading restraint 2727 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 50 and name HG2* )) 5.42 3.62 0.54 restraint successfully read: 2727 reading restraint 2728 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD1* )) ((resid 50 and name HG2* )) 4.99 3.19 0.50 restraint successfully read: 2728 reading restraint 2729 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG2* )) ((resid 50 and name HG2* )) 5.39 3.59 0.54 restraint successfully read: 2729 reading restraint 2730 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HA )) ((resid 63 and name HG12 )) 4.82 3.02 0.48 restraint successfully read: 2730 reading restraint 2731 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HA )) ((resid 63 and name HG11 )) 5.08 3.28 0.51 restraint successfully read: 2731 reading restraint 2732 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB2 )) ((resid 53 and name HG2 )) 6.10 4.30 0.61 restraint successfully read: 2732 reading restraint 2733 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB2 )) ((resid 63 and name HG11 )) 6.20 4.40 0.62 restraint successfully read: 2733 reading restraint 2734 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB2 )) ((resid 53 and name HG1 )) 6.10 4.30 0.61 restraint successfully read: 2734 reading restraint 2735 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HG1 )) 4.88 3.08 0.49 restraint successfully read: 2735 reading restraint 2736 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HD1 )) 4.57 2.77 0.46 restraint successfully read: 2736 reading restraint 2737 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HD2 )) 4.17 2.37 0.42 restraint successfully read: 2737 reading restraint 2738 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HG2 )) 4.88 3.08 0.49 restraint successfully read: 2738 reading restraint 2739 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB2 )) ((resid 107 and name HD* )) 5.29 3.49 0.53 restraint successfully read: 2739 reading restraint 2740 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HA )) ((resid 68 and name HG1 )) 4.66 2.86 0.47 restraint successfully read: 2740 reading restraint 2741 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 63 and name HN )) 4.96 3.16 0.50 restraint successfully read: 2741 reading restraint 2742 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HB2 )) ((resid 59 and name HG )) 4.44 2.64 0.44 restraint successfully read: 2742 reading restraint 2743 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HA )) ((resid 121 and name HG2* )) 4.53 2.73 0.45 restraint successfully read: 2743 reading restraint 2744 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HA )) ((resid 60 and name HD2 )) 3.48 1.68 0.35 restraint successfully read: 2744 reading restraint 2745 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB1 )) ((resid 63 and name HD1* )) 3.58 1.78 0.36 restraint successfully read: 2745 reading restraint 2746 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HB2 )) ((resid 63 and name HD1* )) 4.17 2.37 0.42 restraint successfully read: 2746 reading restraint 2747 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB1 )) ((resid 70 and name HA )) 4.71 2.91 0.47 restraint successfully read: 2747 reading restraint 2748 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HA )) ((resid 68 and name HD2 )) 3.16 1.36 0.32 restraint successfully read: 2748 reading restraint 2749 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HA )) ((resid 68 and name HG2 )) 4.47 2.67 0.45 restraint successfully read: 2749 reading restraint 2750 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HA )) ((resid 68 and name HB1 )) 5.17 3.37 0.52 restraint successfully read: 2750 reading restraint 2751 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB1 )) ((resid 76 and name HA )) 5.07 3.27 0.51 restraint successfully read: 2751 reading restraint 2752 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB2 )) ((resid 76 and name HA )) 4.13 2.33 0.41 restraint successfully read: 2752 reading restraint 2753 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB2 )) ((resid 70 and name HD1 )) 5.62 3.82 0.56 restraint successfully read: 2753 reading restraint 2754 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB1 )) ((resid 70 and name HD1 )) 5.94 4.14 0.59 restraint successfully read: 2754 reading restraint 2755 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HB1 )) ((resid 70 and name HD2 )) 5.09 3.29 0.51 restraint successfully read: 2755 reading restraint 2756 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 75 and name HB1 )) 4.86 3.06 0.49 restraint successfully read: 2756 reading restraint 2757 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 75 and name HB2 )) 4.91 3.11 0.49 restraint successfully read: 2757 reading restraint 2758 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HA )) ((resid 80 and name HG11 )) 5.42 3.62 0.54 restraint successfully read: 2758 reading restraint 2759 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 80 and name HD1* )) 5.71 3.91 0.57 restraint successfully read: 2759 reading restraint 2760 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 110 and name HG1* )) 6.05 4.25 0.61 restraint successfully read: 2760 reading restraint 2761 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 80 and name HG12 )) 5.72 3.92 0.57 restraint successfully read: 2761 reading restraint 2762 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 80 and name HG2* )) 5.02 3.22 0.50 restraint successfully read: 2762 reading restraint 2763 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 83 and name HA )) 3.87 2.07 0.39 restraint successfully read: 2763 reading restraint 2764 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 83 and name HA )) 3.27 1.47 0.33 restraint successfully read: 2764 reading restraint 2765 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 84 and name HD2* )) 3.89 2.09 0.39 restraint successfully read: 2765 reading restraint 2766 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 84 and name HD1* )) 3.24 1.44 0.32 restraint successfully read: 2766 reading restraint 2767 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 84 and name HG )) 4.33 2.53 0.43 restraint successfully read: 2767 reading restraint 2768 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HB* )) ((resid 102 and name HB1 )) 5.39 3.59 0.54 restraint successfully read: 2768 reading restraint 2769 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB2 )) ((resid 120 and name HG1* )) 5.48 3.68 0.55 restraint successfully read: 2769 reading restraint 2770 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB2 )) ((resid 120 and name HG2* )) 5.36 3.56 0.54 restraint successfully read: 2770 reading restraint 2771 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB1 )) ((resid 120 and name HG1* )) 5.07 3.27 0.51 restraint successfully read: 2771 reading restraint 2772 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HB1 )) ((resid 120 and name HG2* )) 5.04 3.24 0.50 restraint successfully read: 2772 reading restraint 2773 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HG )) ((resid 120 and name HG2* )) 5.04 3.24 0.50 restraint successfully read: 2773 reading restraint 2774 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HG )) ((resid 120 and name HG1* )) 5.99 4.19 0.60 restraint successfully read: 2774 reading restraint 2775 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HG )) ((resid 120 and name HG1* )) 6.20 4.40 0.62 restraint successfully read: 2775 reading restraint 2776 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD2* )) ((resid 116 and name HG2* )) 4.37 2.57 0.44 restraint successfully read: 2776 reading restraint 2777 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD2* )) ((resid 120 and name HG1* )) 3.17 1.37 0.32 restraint successfully read: 2777 reading restraint 2778 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD1* )) ((resid 91 and name HD1* )) 4.40 2.60 0.44 restraint successfully read: 2778 reading restraint 2779 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD1* )) ((resid 120 and name HG1* )) 4.69 2.89 0.47 restraint successfully read: 2779 reading restraint 2780 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD2* )) ((resid 120 and name HB )) 4.29 2.49 0.43 restraint successfully read: 2780 reading restraint 2781 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 91 and name HD1* )) 5.15 3.35 0.52 restraint successfully read: 2781 reading restraint 2782 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD2* )) ((resid 121 and name HA )) 4.81 3.01 0.48 restraint successfully read: 2782 reading restraint 2783 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 120 and name HG2* )) 3.92 2.12 0.39 restraint successfully read: 2783 reading restraint 2784 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 116 and name HG2* )) 3.21 1.41 0.32 restraint successfully read: 2784 reading restraint 2785 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE21 )) ((resid 104 and name HA2 )) 5.33 3.53 0.53 restraint successfully read: 2785 reading restraint 2786 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 37 and name HA )) 4.26 2.46 0.43 restraint successfully read: 2786 reading restraint 2787 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HB )) ((resid 18 and name HG2* )) 4.53 2.73 0.45 restraint successfully read: 2787 reading restraint 2788 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 107 and name HZ )) 5.52 3.72 0.55 restraint successfully read: 2788 reading restraint 2789 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 34 and name HB )) 5.16 3.36 0.52 restraint successfully read: 2789 reading restraint 2790 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 41 and name HG )) 3.74 1.94 0.37 restraint successfully read: 2790 reading restraint 2791 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 41 and name HB2 )) 4.26 2.46 0.43 restraint successfully read: 2791 reading restraint 2792 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 37 and name HG1 )) 4.71 2.91 0.47 restraint successfully read: 2792 reading restraint 2793 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 37 and name HB1 )) 3.98 2.18 0.40 restraint successfully read: 2793 reading restraint 2794 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HN )) ((resid 18 and name HG2* )) 5.85 4.05 0.58 restraint successfully read: 2794 reading restraint 2795 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 40 and name HN )) 6.20 4.40 0.62 restraint successfully read: 2795 reading restraint 2796 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 79 and name HD22 )) 5.07 3.27 0.51 restraint successfully read: 2796 reading restraint 2797 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 53 and name HN )) 4.60 2.80 0.46 restraint successfully read: 2797 reading restraint 2798 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 110 and name HG1* )) 3.73 1.93 0.37 restraint successfully read: 2798 reading restraint 2799 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HD* )) ((resid 41 and name HD1* )) 4.71 2.91 0.47 restraint successfully read: 2799 reading restraint 2800 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD1* )) ((resid 40 and name HE* )) 4.42 2.62 0.44 restraint successfully read: 2800 reading restraint 2801 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 117 and name HD1* )) 4.55 2.75 0.46 restraint successfully read: 2801 reading restraint 2802 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HN )) ((resid 41 and name HD1* )) 4.23 2.43 0.42 restraint successfully read: 2802 reading restraint 2803 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HD1* )) ((resid 107 and name HE* )) 4.19 2.39 0.42 restraint successfully read: 2803 reading restraint 2804 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HA )) ((resid 114 and name HG )) 4.10 2.30 0.41 restraint successfully read: 2804 reading restraint 2805 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 22 and name HD1* )) 3.02 1.22 0.30 restraint successfully read: 2805 reading restraint 2806 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HG2* )) ((resid 23 and name HB )) 5.15 3.35 0.52 restraint successfully read: 2806 reading restraint 2807 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 80 and name HA )) 4.91 3.11 0.49 restraint successfully read: 2807 reading restraint 2808 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 51 and name HA )) 4.80 3.00 0.48 restraint successfully read: 2808 reading restraint 2809 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HA )) ((resid 54 and name HD2* )) 3.93 2.13 0.39 restraint successfully read: 2809 reading restraint 2810 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HA )) ((resid 53 and name HD1 )) 4.01 2.21 0.40 restraint successfully read: 2810 reading restraint 2811 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HA )) ((resid 53 and name HD2 )) 4.62 2.82 0.46 restraint successfully read: 2811 reading restraint 2812 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB2 )) ((resid 26 and name HG2* )) 4.32 2.52 0.43 restraint successfully read: 2812 reading restraint 2813 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HB )) ((resid 98 and name HA )) 4.21 2.41 0.42 restraint successfully read: 2813 reading restraint 2814 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG11 )) ((resid 101 and name HD2* )) 4.27 2.47 0.43 restraint successfully read: 2814 reading restraint 2815 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD1* )) ((resid 110 and name HB )) 3.86 2.06 0.39 restraint successfully read: 2815 reading restraint 2816 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HG )) ((resid 102 and name HA )) 5.07 3.27 0.51 restraint successfully read: 2816 reading restraint 2817 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB2 )) ((resid 110 and name HG2* )) 4.82 3.02 0.48 restraint successfully read: 2817 reading restraint 2818 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB1 )) ((resid 110 and name HG2* )) 4.84 3.04 0.48 restraint successfully read: 2818 reading restraint 2819 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HA )) ((resid 109 and name HB2 )) 5.15 3.35 0.52 restraint successfully read: 2819 reading restraint 2820 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HA )) ((resid 109 and name HB1 )) 5.02 3.22 0.50 restraint successfully read: 2820 reading restraint 2821 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 119 and name HB1 )) 5.66 3.86 0.57 restraint successfully read: 2821 reading restraint 2822 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 122 and name HA )) ((resid 125 and name HN )) 5.43 3.63 0.54 restraint successfully read: 2822 reading restraint 2823 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 111 and name HA )) 4.93 3.13 0.49 restraint successfully read: 2823 reading restraint 2824 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 115 and name HA )) 5.63 3.83 0.56 restraint successfully read: 2824 reading restraint 2825 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 17 and name HG1 )) 3.80 2.00 0.38 restraint successfully read: 2825 reading restraint 2826 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB2 )) ((resid 17 and name HG1 )) 6.20 4.40 0.62 restraint successfully read: 2826 reading restraint 2827 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB1 )) ((resid 17 and name HG1 )) 6.20 4.40 0.62 restraint successfully read: 2827 reading restraint 2828 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HA )) ((resid 22 and name HG11 )) 5.34 3.54 0.53 restraint successfully read: 2828 reading restraint 2829 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name HA )) ((resid 22 and name HG12 )) 6.18 4.38 0.62 restraint successfully read: 2829 reading restraint 2830 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG12 )) ((resid 29 and name HB2 )) 6.20 4.40 0.62 restraint successfully read: 2830 reading restraint 2831 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG12 )) ((resid 29 and name HB1 )) 6.20 4.40 0.62 restraint successfully read: 2831 reading restraint 2832 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 23 and name HG2* )) ((resid 24 and name HA )) 4.07 2.27 0.41 restraint successfully read: 2832 reading restraint 2833 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 26 and name HB )) 4.86 3.06 0.49 restraint successfully read: 2833 reading restraint 2834 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HB )) ((resid 54 and name HD1* )) 5.39 3.59 0.54 restraint successfully read: 2834 reading restraint 2835 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG12 )) ((resid 27 and name HB2 )) 5.70 3.90 0.57 restraint successfully read: 2835 reading restraint 2836 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG12 )) ((resid 27 and name HB1 )) 4.59 2.79 0.46 restraint successfully read: 2836 reading restraint 2837 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG11 )) ((resid 27 and name HB1 )) 4.70 2.90 0.47 restraint successfully read: 2837 reading restraint 2838 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG11 )) ((resid 27 and name HB2 )) 5.72 3.92 0.57 restraint successfully read: 2838 reading restraint 2839 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG11 )) ((resid 27 and name HG )) 4.47 2.67 0.45 restraint successfully read: 2839 reading restraint 2840 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HB2 )) ((resid 27 and name HG )) 4.27 2.47 0.43 restraint successfully read: 2840 reading restraint 2841 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB1 )) ((resid 38 and name HN )) 5.48 3.68 0.55 restraint successfully read: 2841 reading restraint 2842 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB1 )) ((resid 40 and name HN )) 6.07 4.27 0.61 restraint successfully read: 2842 reading restraint 2843 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 68 and name HB2 )) 4.18 2.38 0.42 restraint successfully read: 2843 reading restraint 2844 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 50 and name HG2* )) 3.69 1.89 0.37 restraint successfully read: 2844 reading restraint 2845 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 70 and name HD1 )) 4.78 2.98 0.48 restraint successfully read: 2845 reading restraint 2846 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 68 and name HD1 )) 4.94 3.14 0.49 restraint successfully read: 2846 reading restraint 2847 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HN )) ((resid 54 and name HD1* )) 5.89 4.09 0.59 restraint successfully read: 2847 reading restraint 2848 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 59 and name HN )) 3.93 2.13 0.39 restraint successfully read: 2848 reading restraint 2849 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG1 )) ((resid 63 and name HD1* )) 5.42 3.62 0.54 restraint successfully read: 2849 reading restraint 2850 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG2 )) ((resid 63 and name HD1* )) 5.42 3.62 0.54 restraint successfully read: 2850 reading restraint 2851 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 57 and name HG2 )) 5.05 3.25 0.51 restraint successfully read: 2851 reading restraint 2852 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE1 )) ((resid 58 and name HD2* )) 4.56 2.76 0.46 restraint successfully read: 2852 reading restraint 2853 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 58 and name HG )) 4.03 2.23 0.40 restraint successfully read: 2853 reading restraint 2854 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD1* )) ((resid 58 and name HG )) 4.99 3.19 0.50 restraint successfully read: 2854 reading restraint 2855 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HA )) ((resid 64 and name HB2 )) 5.24 3.44 0.52 restraint successfully read: 2855 reading restraint 2856 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HA )) ((resid 64 and name HB1 )) 5.50 3.70 0.55 restraint successfully read: 2856 reading restraint 2857 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 68 and name HB1 )) 5.04 3.24 0.50 restraint successfully read: 2857 reading restraint 2858 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HG )) 4.59 2.79 0.46 restraint successfully read: 2858 reading restraint 2859 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HB1 )) ((resid 82 and name HG2 )) 6.20 4.40 0.62 restraint successfully read: 2859 reading restraint 2860 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HG2 )) ((resid 85 and name HB2 )) 6.20 4.40 0.62 restraint successfully read: 2860 reading restraint 2861 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HG2 )) ((resid 85 and name HB1 )) 6.20 4.40 0.62 restraint successfully read: 2861 reading restraint 2862 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HB1 )) ((resid 82 and name HG1 )) 6.20 4.40 0.62 restraint successfully read: 2862 reading restraint 2863 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HG1 )) ((resid 85 and name HB2 )) 6.20 4.40 0.62 restraint successfully read: 2863 reading restraint 2864 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HG1 )) ((resid 85 and name HB1 )) 6.20 4.40 0.62 restraint successfully read: 2864 reading restraint 2865 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 93 and name HG )) 5.36 3.56 0.54 restraint successfully read: 2865 reading restraint 2866 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB2 )) ((resid 93 and name HD1* )) 4.89 3.09 0.49 restraint successfully read: 2866 reading restraint 2867 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 93 and name HD1* )) 4.04 2.24 0.40 restraint successfully read: 2867 reading restraint 2868 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 113 and name HA )) 4.28 2.48 0.43 restraint successfully read: 2868 reading restraint 2869 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HN )) ((resid 93 and name HD2* )) 4.40 2.60 0.44 restraint successfully read: 2869 reading restraint 2870 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HN )) ((resid 93 and name HD1* )) 6.20 4.40 0.62 restraint successfully read: 2870 reading restraint 2871 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 114 and name HN )) 6.20 4.40 0.62 restraint successfully read: 2871 reading restraint 2872 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 95 and name HG2* )) 3.77 1.97 0.38 restraint successfully read: 2872 reading restraint 2873 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HB2 )) ((resid 95 and name HB )) 5.54 3.74 0.55 restraint successfully read: 2873 reading restraint 2874 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HG )) ((resid 95 and name HB )) 6.16 4.36 0.62 restraint successfully read: 2874 reading restraint 2875 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HB1 )) ((resid 95 and name HB )) 5.31 3.51 0.53 restraint successfully read: 2875 reading restraint 2876 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HB1 )) ((resid 105 and name HG1 )) 5.10 3.30 0.51 restraint successfully read: 2876 reading restraint 2877 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 117 and name HA )) ((resid 120 and name HG1* )) 4.09 2.29 0.41 restraint successfully read: 2877 reading restraint 2878 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HB )) ((resid 50 and name HG1* )) 3.82 2.02 0.38 restraint successfully read: 2878 reading restraint 2879 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HD2 )) ((resid 102 and name HA )) 4.93 3.13 0.49 restraint successfully read: 2879 reading restraint 2880 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HE2 )) ((resid 67 and name HD* )) 5.37 3.57 0.54 restraint successfully read: 2880 reading restraint 2881 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HD2 )) ((resid 102 and name HE* )) 4.70 2.90 0.47 restraint successfully read: 2881 reading restraint 2882 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG1 )) ((resid 115 and name HG2* )) 4.06 2.26 0.41 restraint successfully read: 2882 reading restraint 2883 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 117 and name HA )) 4.31 2.51 0.43 restraint successfully read: 2883 reading restraint 2884 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD1* )) ((resid 120 and name HB )) 4.74 2.94 0.47 restraint successfully read: 2884 reading restraint 2885 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD2* )) ((resid 120 and name HB )) 5.20 3.40 0.52 restraint successfully read: 2885 reading restraint 2886 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG12 )) ((resid 27 and name HG )) 4.15 2.35 0.42 restraint successfully read: 2886 reading restraint 2887 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE22 )) ((resid 46 and name HD1 )) 5.36 3.56 0.54 restraint successfully read: 2887 reading restraint 2888 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HG )) ((resid 83 and name HD* )) 5.24 3.44 0.52 restraint successfully read: 2888 reading restraint 2889 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HG )) ((resid 63 and name HD1* )) 5.13 3.33 0.51 restraint successfully read: 2889 reading restraint 2890 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 82 and name HG2 )) 4.20 2.40 0.42 restraint successfully read: 2890 reading restraint 2891 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 82 and name HG2 )) 3.94 2.14 0.39 restraint successfully read: 2891 reading restraint 2892 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HG )) ((resid 63 and name HG2* )) 4.98 3.18 0.50 restraint successfully read: 2892 reading restraint 2893 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB1 )) ((resid 66 and name HB )) 5.19 3.39 0.52 restraint successfully read: 2893 reading restraint 2894 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HB* )) ((resid 99 and name HD21 )) 5.17 3.37 0.52 restraint successfully read: 2894 reading restraint 2895 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HA )) ((resid 80 and name HD1* )) 5.40 3.60 0.54 restraint successfully read: 2895 reading restraint 2896 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 99 and name HA )) 5.82 4.02 0.58 restraint successfully read: 2896 reading restraint 2897 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HE1 )) ((resid 67 and name HD* )) 5.37 3.57 0.54 restraint successfully read: 2897 reading restraint 2898 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HN )) ((resid 41 and name HD2* )) 4.29 2.49 0.43 restraint successfully read: 2898 reading restraint 2899 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD1* )) ((resid 54 and name HA )) 5.00 3.20 0.50 restraint successfully read: 2899 reading restraint 2900 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HB2 )) ((resid 77 and name HD1* )) 4.91 3.11 0.49 restraint successfully read: 2900 reading restraint 2901 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 80 and name HG11 )) 5.14 3.34 0.51 restraint successfully read: 2901 reading restraint 2902 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HB2 )) ((resid 101 and name HD2* )) 4.21 2.41 0.42 restraint successfully read: 2902 reading restraint 2903 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HZ )) ((resid 101 and name HD1* )) 4.66 2.86 0.47 restraint successfully read: 2903 reading restraint 2904 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 101 and name HD1* )) 4.17 2.37 0.42 restraint successfully read: 2904 reading restraint 2905 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 19 and name HA )) 3.77 1.97 0.38 restraint successfully read: 2905 reading restraint 2906 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 58 and name HD2* )) ((resid 121 and name HB )) 3.89 2.09 0.39 restraint successfully read: 2906 reading restraint 2907 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HA )) ((resid 33 and name HA )) 4.48 2.68 0.45 restraint successfully read: 2907 reading restraint 2908 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB1 )) ((resid 32 and name HE2 )) 5.76 3.96 0.58 restraint successfully read: 2908 reading restraint 2909 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB1 )) ((resid 32 and name HE1 )) 5.76 3.96 0.58 restraint successfully read: 2909 reading restraint 2910 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HB1 )) ((resid 65 and name HB2 )) 5.26 3.46 0.53 restraint successfully read: 2910 reading restraint 2911 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HB1 )) ((resid 65 and name HB1 )) 5.26 3.46 0.53 restraint successfully read: 2911 reading restraint 2912 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HB2 )) ((resid 65 and name HE2 )) 5.97 4.17 0.60 restraint successfully read: 2912 reading restraint 2913 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HB1 )) ((resid 65 and name HE2 )) 5.97 4.17 0.60 restraint successfully read: 2913 reading restraint 2914 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 10 and name HA )) ((resid 10 and name HD2 )) 4.58 2.78 0.46 restraint successfully read: 2914 reading restraint 2915 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HA )) ((resid 20 and name HD1 )) 3.26 1.46 0.33 restraint successfully read: 2915 reading restraint 2916 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HD* )) ((resid 40 and name HZ )) 3.96 2.16 0.40 restraint successfully read: 2916 reading restraint 2917 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HA )) ((resid 67 and name HD* )) 3.35 1.55 0.34 restraint successfully read: 2917 reading restraint 2918 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 96 and name HZ )) 3.93 2.13 0.39 restraint successfully read: 2918 reading restraint 2919 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HA )) ((resid 102 and name HD* )) 3.27 1.47 0.33 restraint successfully read: 2919 reading restraint 2920 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HA )) ((resid 107 and name HD* )) 3.13 1.33 0.31 restraint successfully read: 2920 reading restraint 2921 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HD* )) ((resid 107 and name HZ )) 3.84 2.04 0.38 restraint successfully read: 2921 reading restraint 2922 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HD1 )) ((resid 24 and name HG )) 4.05 2.25 0.41 restraint successfully read: 2922 reading restraint 2923 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HD1 )) ((resid 24 and name HD2* )) 4.36 2.56 0.44 restraint successfully read: 2923 reading restraint 2924 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HD1 )) ((resid 24 and name HD1* )) 3.85 2.05 0.38 restraint successfully read: 2924 reading restraint 2925 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HN )) ((resid 20 and name HD1 )) 4.99 3.19 0.50 restraint successfully read: 2925 reading restraint 2926 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HD1 )) ((resid 118 and name HD21 )) 4.64 2.84 0.46 restraint successfully read: 2926 reading restraint 2927 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HD1 )) ((resid 118 and name HD22 )) 4.66 2.86 0.47 restraint successfully read: 2927 reading restraint 2928 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HE3 )) ((resid 54 and name HD2* )) 4.69 2.89 0.47 restraint successfully read: 2928 reading restraint 2929 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 118 and name HA )) 3.60 1.80 0.36 restraint successfully read: 2929 reading restraint 2930 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 117 and name HG )) 4.09 2.29 0.41 restraint successfully read: 2930 reading restraint 2931 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 121 and name HG2* )) 4.42 2.62 0.44 restraint successfully read: 2931 reading restraint 2932 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 117 and name HD2* )) 4.36 2.56 0.44 restraint successfully read: 2932 reading restraint 2933 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 58 and name HD1* )) 3.15 1.35 0.32 restraint successfully read: 2933 reading restraint 2934 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 24 and name HD2* )) 4.43 2.63 0.44 restraint successfully read: 2934 reading restraint 2935 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 54 and name HD2* )) 4.72 2.92 0.47 restraint successfully read: 2935 reading restraint 2936 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 54 and name HD1* )) 4.12 2.32 0.41 restraint successfully read: 2936 reading restraint 2937 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 24 and name HD1* )) 4.08 2.28 0.41 restraint successfully read: 2937 reading restraint 2938 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ2 )) ((resid 118 and name HB2 )) 4.42 2.62 0.44 restraint successfully read: 2938 reading restraint 2939 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 118 and name HA )) 4.21 2.41 0.42 restraint successfully read: 2939 reading restraint 2940 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 117 and name HB1 )) 4.15 2.35 0.42 restraint successfully read: 2940 reading restraint 2941 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 117 and name HG )) 3.35 1.55 0.34 restraint successfully read: 2941 reading restraint 2942 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 54 and name HG )) 4.78 2.98 0.48 restraint successfully read: 2942 reading restraint 2943 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 117 and name HD2* )) 3.40 1.60 0.34 restraint successfully read: 2943 reading restraint 2944 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 58 and name HD1* )) 3.61 1.81 0.36 restraint successfully read: 2944 reading restraint 2945 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 118 and name HB2 )) 4.71 2.91 0.47 restraint successfully read: 2945 reading restraint 2946 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 54 and name HD2* )) 3.66 1.86 0.37 restraint successfully read: 2946 reading restraint 2947 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HH2 )) ((resid 54 and name HD1* )) 3.92 2.12 0.39 restraint successfully read: 2947 reading restraint 2948 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HB2 )) ((resid 40 and name HD* )) 5.38 3.58 0.54 restraint successfully read: 2948 reading restraint 2949 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HB )) ((resid 40 and name HD* )) 5.92 4.12 0.59 restraint successfully read: 2949 reading restraint 2950 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HD* )) ((resid 41 and name HB1 )) 6.20 4.40 0.62 restraint successfully read: 2950 reading restraint 2951 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HD* )) ((resid 41 and name HD2* )) 3.75 1.95 0.38 restraint successfully read: 2951 reading restraint 2952 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG1* )) ((resid 40 and name HD* )) 3.93 2.13 0.39 restraint successfully read: 2952 reading restraint 2953 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HN )) ((resid 40 and name HD* )) 4.21 2.41 0.42 restraint successfully read: 2953 reading restraint 2954 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HD1 )) ((resid 40 and name HZ )) 4.43 2.63 0.44 restraint successfully read: 2954 reading restraint 2955 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HG )) ((resid 40 and name HZ )) 4.60 2.80 0.46 restraint successfully read: 2955 reading restraint 2956 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD1* )) ((resid 40 and name HZ )) 4.23 2.43 0.42 restraint successfully read: 2956 reading restraint 2957 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 78 and name HB2 )) 4.38 2.58 0.44 restraint successfully read: 2957 reading restraint 2958 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HE* )) ((resid 78 and name HB2 )) 3.56 1.76 0.36 restraint successfully read: 2958 reading restraint 2959 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 78 and name HB1 )) 4.38 2.58 0.44 restraint successfully read: 2959 reading restraint 2960 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 68 and name HD2 )) 4.11 2.31 0.41 restraint successfully read: 2960 reading restraint 2961 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 75 and name HA )) 3.96 2.16 0.40 restraint successfully read: 2961 reading restraint 2962 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 75 and name HB2 )) 4.41 2.61 0.44 restraint successfully read: 2962 reading restraint 2963 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG2 )) ((resid 67 and name HD* )) 5.85 4.05 0.58 restraint successfully read: 2963 reading restraint 2964 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HE* )) ((resid 78 and name HB1 )) 3.56 1.76 0.36 restraint successfully read: 2964 reading restraint 2965 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HE* )) ((resid 75 and name HA )) 3.91 2.11 0.39 restraint successfully read: 2965 reading restraint 2966 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HE1 )) ((resid 67 and name HE* )) 4.46 2.66 0.45 restraint successfully read: 2966 reading restraint 2967 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HE2 )) ((resid 67 and name HE* )) 4.46 2.66 0.45 restraint successfully read: 2967 reading restraint 2968 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HE* )) ((resid 75 and name HB2 )) 5.09 3.29 0.51 restraint successfully read: 2968 reading restraint 2969 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HE* )) ((resid 75 and name HB1 )) 4.51 2.71 0.45 restraint successfully read: 2969 reading restraint 2970 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG2 )) ((resid 67 and name HE* )) 5.12 3.32 0.51 restraint successfully read: 2970 reading restraint 2971 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG1 )) ((resid 67 and name HE* )) 5.12 3.32 0.51 restraint successfully read: 2971 reading restraint 2972 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 101 and name HN )) 4.11 2.31 0.41 restraint successfully read: 2972 reading restraint 2973 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 101 and name HN )) 4.32 2.52 0.43 restraint successfully read: 2973 reading restraint 2974 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 113 and name HB2 )) 4.57 2.77 0.46 restraint successfully read: 2974 reading restraint 2975 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 113 and name HB1 )) 3.85 2.05 0.38 restraint successfully read: 2975 reading restraint 2976 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 96 and name HD* )) 4.15 2.35 0.42 restraint successfully read: 2976 reading restraint 2977 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 101 and name HD1* )) 5.48 3.68 0.55 restraint successfully read: 2977 reading restraint 2978 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 96 and name HD* )) 4.25 2.45 0.43 restraint successfully read: 2978 reading restraint 2979 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 96 and name HD* )) 3.68 1.88 0.37 restraint successfully read: 2979 reading restraint 2980 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 110 and name HG2* )) 3.86 2.06 0.39 restraint successfully read: 2980 reading restraint 2981 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 98 and name HA )) 4.45 2.65 0.44 restraint successfully read: 2981 reading restraint 2982 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 110 and name HA )) 4.07 2.27 0.41 restraint successfully read: 2982 reading restraint 2983 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 101 and name HB2 )) 4.62 2.82 0.46 restraint successfully read: 2983 reading restraint 2984 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HG )) ((resid 96 and name HE* )) 4.52 2.72 0.45 restraint successfully read: 2984 reading restraint 2985 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 101 and name HB1 )) 4.62 2.82 0.46 restraint successfully read: 2985 reading restraint 2986 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 96 and name HE* )) 3.36 1.56 0.34 restraint successfully read: 2986 reading restraint 2987 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HE* )) ((resid 41 and name HD2* )) 4.74 2.94 0.47 restraint successfully read: 2987 reading restraint 2988 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 96 and name HE* )) 4.00 2.20 0.40 restraint successfully read: 2988 reading restraint 2989 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD1* )) ((resid 96 and name HE* )) 4.16 2.36 0.42 restraint successfully read: 2989 reading restraint 2990 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD2* )) ((resid 96 and name HE* )) 3.65 1.85 0.37 restraint successfully read: 2990 reading restraint 2991 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 110 and name HG2* )) 4.03 2.23 0.40 restraint successfully read: 2991 reading restraint 2992 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 96 and name HZ )) 3.97 2.17 0.40 restraint successfully read: 2992 reading restraint 2993 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HZ )) ((resid 101 and name HD2* )) 3.80 2.00 0.38 restraint successfully read: 2993 reading restraint 2994 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 84 and name HD1* )) ((resid 96 and name HZ )) 4.77 2.97 0.48 restraint successfully read: 2994 reading restraint 2995 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD1* )) ((resid 96 and name HZ )) 3.49 1.69 0.35 restraint successfully read: 2995 reading restraint 2996 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 96 and name HZ )) 3.88 2.08 0.39 restraint successfully read: 2996 reading restraint 2997 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HZ )) ((resid 110 and name HG2* )) 4.75 2.95 0.47 restraint successfully read: 2997 reading restraint 2998 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HD* )) ((resid 103 and name HN )) 4.18 2.38 0.42 restraint successfully read: 2998 reading restraint 2999 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HN )) ((resid 102 and name HD* )) 4.16 2.36 0.42 restraint successfully read: 2999 reading restraint 3000 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HA )) ((resid 102 and name HE* )) 4.53 2.73 0.45 restraint successfully read: 3000 reading restraint 3001 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HA )) ((resid 102 and name HD* )) 5.10 3.30 0.51 restraint successfully read: 3001 reading restraint 3002 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HA )) ((resid 102 and name HD* )) 5.30 3.50 0.53 restraint successfully read: 3002 reading restraint 3003 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB2 )) ((resid 102 and name HD* )) 4.93 3.13 0.49 restraint successfully read: 3003 reading restraint 3004 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB1 )) ((resid 102 and name HD* )) 4.60 2.80 0.46 restraint successfully read: 3004 reading restraint 3005 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HB* )) ((resid 102 and name HD* )) 5.16 3.36 0.52 restraint successfully read: 3005 reading restraint 3006 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD1* )) ((resid 102 and name HD* )) 5.37 3.57 0.54 restraint successfully read: 3006 reading restraint 3007 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD1* )) ((resid 102 and name HD* )) 4.19 2.39 0.42 restraint successfully read: 3007 reading restraint 3008 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 102 and name HD* )) 3.53 1.73 0.35 restraint successfully read: 3008 reading restraint 3009 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HA )) ((resid 102 and name HE* )) 4.07 2.27 0.41 restraint successfully read: 3009 reading restraint 3010 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HB1 )) ((resid 102 and name HE* )) 3.71 1.91 0.37 restraint successfully read: 3010 reading restraint 3011 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HB2 )) ((resid 102 and name HE* )) 3.71 1.91 0.37 restraint successfully read: 3011 reading restraint 3012 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HE2 )) ((resid 102 and name HE* )) 3.84 2.04 0.38 restraint successfully read: 3012 reading restraint 3013 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HE1 )) ((resid 102 and name HE* )) 3.84 2.04 0.38 restraint successfully read: 3013 reading restraint 3014 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HB2 )) ((resid 102 and name HE* )) 4.77 2.97 0.48 restraint successfully read: 3014 reading restraint 3015 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HB1 )) ((resid 102 and name HE* )) 4.77 2.97 0.48 restraint successfully read: 3015 reading restraint 3016 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HG2 )) ((resid 102 and name HE* )) 4.09 2.29 0.41 restraint successfully read: 3016 reading restraint 3017 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HG1 )) ((resid 102 and name HE* )) 4.09 2.29 0.41 restraint successfully read: 3017 reading restraint 3018 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HG2 )) ((resid 102 and name HE* )) 3.62 1.82 0.36 restraint successfully read: 3018 reading restraint 3019 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HG )) ((resid 102 and name HE* )) 4.36 2.56 0.44 restraint successfully read: 3019 reading restraint 3020 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD1* )) ((resid 102 and name HE* )) 4.09 2.29 0.41 restraint successfully read: 3020 reading restraint 3021 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 77 and name HD2* )) ((resid 102 and name HE* )) 3.99 2.19 0.40 restraint successfully read: 3021 reading restraint 3022 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HD* )) ((resid 108 and name HN )) 4.56 2.76 0.46 restraint successfully read: 3022 reading restraint 3023 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HN )) ((resid 107 and name HD* )) 4.28 2.48 0.43 restraint successfully read: 3023 reading restraint 3024 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HN )) ((resid 107 and name HD* )) 4.61 2.81 0.46 restraint successfully read: 3024 reading restraint 3025 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HN )) ((resid 107 and name HE* )) 4.20 2.40 0.42 restraint successfully read: 3025 reading restraint 3026 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HN )) ((resid 107 and name HE* )) 5.27 3.47 0.53 restraint successfully read: 3026 reading restraint 3027 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HN )) ((resid 107 and name HE* )) 5.61 3.81 0.56 restraint successfully read: 3027 reading restraint 3028 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 107 and name HZ )) 4.70 2.90 0.47 restraint successfully read: 3028 reading restraint 3029 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HA )) ((resid 107 and name HE* )) 4.93 3.13 0.49 restraint successfully read: 3029 reading restraint 3030 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HA )) ((resid 107 and name HD* )) 4.43 2.63 0.44 restraint successfully read: 3030 reading restraint 3031 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB2 )) ((resid 107 and name HZ )) 3.82 2.02 0.38 restraint successfully read: 3031 reading restraint 3032 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HG )) ((resid 107 and name HZ )) 4.35 2.55 0.44 restraint successfully read: 3032 reading restraint 3033 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB1 )) ((resid 107 and name HZ )) 3.70 1.90 0.37 restraint successfully read: 3033 reading restraint 3034 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 107 and name HZ )) 4.68 2.88 0.47 restraint successfully read: 3034 reading restraint 3035 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HZ )) ((resid 111 and name HB2 )) 4.48 2.68 0.45 restraint successfully read: 3035 reading restraint 3036 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB2 )) ((resid 107 and name HZ )) 4.73 2.93 0.47 restraint successfully read: 3036 reading restraint 3037 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HZ )) ((resid 114 and name HD1* )) 5.25 3.45 0.53 restraint successfully read: 3037 reading restraint 3038 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD1* )) ((resid 107 and name HZ )) 3.77 1.97 0.38 restraint successfully read: 3038 reading restraint 3039 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HZ )) ((resid 110 and name HG1* )) 4.54 2.74 0.45 restraint successfully read: 3039 reading restraint 3040 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HA )) ((resid 107 and name HE* )) 3.81 2.01 0.38 restraint successfully read: 3040 reading restraint 3041 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HE* )) ((resid 111 and name HA )) 4.77 2.97 0.48 restraint successfully read: 3041 reading restraint 3042 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 107 and name HE* )) 3.58 1.78 0.36 restraint successfully read: 3042 reading restraint 3043 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HG2 )) ((resid 107 and name HE* )) 3.68 1.88 0.37 restraint successfully read: 3043 reading restraint 3044 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HB1 )) ((resid 107 and name HE* )) 4.01 2.21 0.40 restraint successfully read: 3044 reading restraint 3045 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB2 )) ((resid 107 and name HE* )) 4.41 2.61 0.44 restraint successfully read: 3045 reading restraint 3046 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 107 and name HE* )) 4.29 2.49 0.43 restraint successfully read: 3046 reading restraint 3047 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HB1 )) ((resid 107 and name HE* )) 3.71 1.91 0.37 restraint successfully read: 3047 reading restraint 3048 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HB* )) ((resid 107 and name HE* )) 3.93 2.13 0.39 restraint successfully read: 3048 reading restraint 3049 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HE* )) ((resid 110 and name HB )) 4.09 2.29 0.41 restraint successfully read: 3049 reading restraint 3050 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HE* )) ((resid 111 and name HB2 )) 3.85 2.05 0.38 restraint successfully read: 3050 reading restraint 3051 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD1* )) ((resid 107 and name HE* )) 3.60 1.80 0.36 restraint successfully read: 3051 reading restraint 3052 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HE* )) ((resid 111 and name HD2* )) 3.32 1.52 0.33 restraint successfully read: 3052 reading restraint 3053 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD1* )) ((resid 107 and name HE* )) 3.55 1.75 0.35 restraint successfully read: 3053 reading restraint 3054 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HE* )) ((resid 110 and name HG1* )) 3.40 1.60 0.34 restraint successfully read: 3054 reading restraint 3055 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HE* )) ((resid 110 and name HG2* )) 4.14 2.34 0.41 restraint successfully read: 3055 reading restraint 3056 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HG2 )) ((resid 107 and name HD* )) 3.84 2.04 0.38 restraint successfully read: 3056 reading restraint 3057 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HB2 )) ((resid 107 and name HD* )) 4.90 3.10 0.49 restraint successfully read: 3057 reading restraint 3058 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 38 and name HB1 )) ((resid 107 and name HD* )) 4.24 2.44 0.42 restraint successfully read: 3058 reading restraint 3059 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 107 and name HD* )) 4.06 2.26 0.41 restraint successfully read: 3059 reading restraint 3060 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG1 )) ((resid 107 and name HD* )) 3.95 2.15 0.40 restraint successfully read: 3060 reading restraint 3061 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HD* )) ((resid 110 and name HB )) 3.66 1.86 0.37 restraint successfully read: 3061 reading restraint 3062 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HD* )) ((resid 111 and name HB2 )) 3.90 2.10 0.39 restraint successfully read: 3062 reading restraint 3063 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HD1* )) ((resid 107 and name HD* )) 3.58 1.78 0.36 restraint successfully read: 3063 reading restraint 3064 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HB2 )) ((resid 107 and name HD* )) 3.84 2.04 0.38 restraint successfully read: 3064 reading restraint 3065 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HD* )) ((resid 111 and name HD1* )) 4.03 2.23 0.40 restraint successfully read: 3065 reading restraint 3066 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 45 and name HD1* )) ((resid 107 and name HD* )) 4.48 2.68 0.45 restraint successfully read: 3066 reading restraint 3067 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HD* )) ((resid 110 and name HG1* )) 3.68 1.88 0.37 restraint successfully read: 3067 reading restraint 3068 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 107 and name HD* )) ((resid 110 and name HG2* )) 3.61 1.81 0.36 restraint successfully read: 3068 reading restraint 3069 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HA )) ((resid 107 and name HD* )) 4.22 2.42 0.42 restraint successfully read: 3069 reading restraint 3070 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 18 and name HG2* )) ((resid 40 and name HZ )) 5.43 3.63 0.54 restraint successfully read: 3070 reading restraint 3071 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 78 and name HN )) 4.77 2.97 0.48 restraint successfully read: 3071 reading restraint 3072 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 79 and name HD22 )) 5.11 3.31 0.51 restraint successfully read: 3072 reading restraint 3073 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HE* )) ((resid 78 and name HN )) 4.84 3.04 0.48 restraint successfully read: 3073 reading restraint 3074 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 110 and name HA )) 3.54 1.74 0.35 restraint successfully read: 3074 reading restraint 3075 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 100 and name HB1 )) 5.24 3.44 0.52 restraint successfully read: 3075 reading restraint 3076 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HG2 )) ((resid 102 and name HD* )) 3.56 1.76 0.36 restraint successfully read: 3076 reading restraint 3077 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HZ3 )) ((resid 114 and name HB1 )) 4.85 3.05 0.48 restraint successfully read: 3077 reading restraint 3078 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB1 )) ((resid 102 and name HE* )) 4.60 2.80 0.46 restraint successfully read: 3078 reading restraint 3079 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HD1 )) ((resid 102 and name HE* )) 4.66 2.86 0.47 restraint successfully read: 3079 reading restraint 3080 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HD1 )) ((resid 102 and name HD* )) 4.99 3.19 0.50 restraint successfully read: 3080 reading restraint 3081 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HD* )) ((resid 103 and name HA )) 5.29 3.49 0.53 restraint successfully read: 3081 reading restraint 3082 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 102 and name HE* )) ((resid 103 and name HE21 )) 4.78 2.98 0.48 restraint successfully read: 3082 reading restraint 3083 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HN )) ((resid 67 and name HD* )) 3.67 1.87 0.37 restraint successfully read: 3083 reading restraint 3084 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 40 and name HE* )) 4.51 2.71 0.45 restraint successfully read: 3084 reading restraint 3085 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 114 and name HG )) 6.08 4.28 0.61 restraint successfully read: 3085 reading restraint 3086 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 10 and name HB* )) ((resid 10 and name HD2 )) 3.47 1.67 0.35 restraint successfully read: 3086 reading restraint 3087 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 10 and name HB* )) ((resid 11 and name HN )) 3.66 1.86 0.37 restraint successfully read: 3087 reading restraint 3088 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HN )) ((resid 11 and name HG* )) 4.82 3.02 0.48 restraint successfully read: 3088 reading restraint 3089 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HA )) ((resid 11 and name HG* )) 3.38 1.58 0.34 restraint successfully read: 3089 reading restraint 3090 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HB* )) ((resid 12 and name HN )) 3.89 2.09 0.39 restraint successfully read: 3090 reading restraint 3091 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 11 and name HG* )) ((resid 12 and name HN )) 4.38 2.58 0.44 restraint successfully read: 3091 reading restraint 3092 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HA )) ((resid 12 and name HD2* )) 3.96 2.16 0.40 restraint successfully read: 3092 reading restraint 3093 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB* )) ((resid 12 and name HD2* )) 3.08 1.28 0.31 restraint successfully read: 3093 reading restraint 3094 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB* )) ((resid 13 and name HN )) 3.88 2.08 0.39 restraint successfully read: 3094 reading restraint 3095 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB* )) ((resid 15 and name HN )) 4.75 2.95 0.47 restraint successfully read: 3095 reading restraint 3096 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HB* )) ((resid 15 and name HG* )) 4.58 2.78 0.46 restraint successfully read: 3096 reading restraint 3097 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 12 and name HD2* )) ((resid 15 and name HG* )) 4.56 2.76 0.46 restraint successfully read: 3097 reading restraint 3098 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HA )) ((resid 16 and name HE* )) 5.12 3.32 0.51 restraint successfully read: 3098 reading restraint 3099 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB* )) ((resid 14 and name HN )) 3.64 1.84 0.36 restraint successfully read: 3099 reading restraint 3100 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB* )) ((resid 111 and name HB1 )) 5.44 3.64 0.54 restraint successfully read: 3100 reading restraint 3101 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB* )) ((resid 111 and name HG )) 3.96 2.16 0.40 restraint successfully read: 3101 reading restraint 3102 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB* )) ((resid 111 and name HD1* )) 3.89 2.09 0.39 restraint successfully read: 3102 reading restraint 3103 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB* )) ((resid 115 and name HN )) 5.93 4.13 0.59 restraint successfully read: 3103 reading restraint 3104 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB* )) ((resid 115 and name HB )) 5.40 3.60 0.54 restraint successfully read: 3104 reading restraint 3105 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 13 and name HB* )) ((resid 115 and name HG1* )) 4.41 2.61 0.44 restraint successfully read: 3105 reading restraint 3106 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 14 and name HN )) ((resid 15 and name HG* )) 5.55 3.75 0.56 restraint successfully read: 3106 reading restraint 3107 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HN )) ((resid 15 and name HG* )) 3.34 1.54 0.33 restraint successfully read: 3107 reading restraint 3108 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HA )) ((resid 15 and name HG* )) 2.96 1.16 0.30 restraint successfully read: 3108 reading restraint 3109 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HB2 )) ((resid 15 and name HG* )) 2.54 0.74 0.25 restraint successfully read: 3109 reading restraint 3110 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HG* )) ((resid 16 and name HN )) 4.29 2.49 0.43 restraint successfully read: 3110 reading restraint 3111 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HG* )) ((resid 37 and name HB2 )) 3.74 1.94 0.37 restraint successfully read: 3111 reading restraint 3112 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HG* )) ((resid 37 and name HB1 )) 4.16 2.36 0.42 restraint successfully read: 3112 reading restraint 3113 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HG* )) ((resid 37 and name HG2 )) 4.30 2.50 0.43 restraint successfully read: 3113 reading restraint 3114 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 15 and name HG* )) ((resid 37 and name HD* )) 4.20 2.40 0.42 restraint successfully read: 3114 reading restraint 3115 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HN )) ((resid 16 and name HG* )) 3.47 1.67 0.35 restraint successfully read: 3115 reading restraint 3116 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HB2 )) ((resid 20 and name HB* )) 5.25 3.45 0.53 restraint successfully read: 3116 reading restraint 3117 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HG* )) ((resid 16 and name HE* )) 3.06 1.26 0.31 restraint successfully read: 3117 reading restraint 3118 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 16 and name HG* )) ((resid 17 and name HA )) 5.09 3.29 0.51 restraint successfully read: 3118 reading restraint 3119 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name HG2* )) ((resid 20 and name HB* )) 4.42 2.62 0.44 restraint successfully read: 3119 reading restraint 3120 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HB* )) ((resid 21 and name HN )) 3.51 1.71 0.35 restraint successfully read: 3120 reading restraint 3121 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HB* )) ((resid 21 and name HG )) 4.91 3.11 0.49 restraint successfully read: 3121 reading restraint 3122 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HB* )) ((resid 23 and name HG2* )) 5.87 4.07 0.59 restraint successfully read: 3122 reading restraint 3123 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 20 and name HB* )) ((resid 118 and name HD22 )) 4.91 3.11 0.49 restraint successfully read: 3123 reading restraint 3124 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HA )) ((resid 24 and name HB* )) 3.81 2.01 0.38 restraint successfully read: 3124 reading restraint 3125 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 24 and name HB* )) 5.12 3.32 0.51 restraint successfully read: 3125 reading restraint 3126 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 21 and name HD2* )) ((resid 54 and name HB* )) 3.73 1.93 0.37 restraint successfully read: 3126 reading restraint 3127 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HB )) ((resid 29 and name HB* )) 5.20 3.40 0.52 restraint successfully read: 3127 reading restraint 3128 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HG2* )) ((resid 29 and name HB* )) 3.39 1.59 0.34 restraint successfully read: 3128 reading restraint 3129 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 22 and name HD1* )) ((resid 29 and name HB* )) 3.71 1.91 0.37 restraint successfully read: 3129 reading restraint 3130 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HN )) ((resid 24 and name HB* )) 3.03 1.23 0.30 restraint successfully read: 3130 reading restraint 3131 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB* )) ((resid 24 and name HD1* )) 3.32 1.52 0.33 restraint successfully read: 3131 reading restraint 3132 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB* )) ((resid 25 and name HN )) 3.86 2.06 0.39 restraint successfully read: 3132 reading restraint 3133 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB* )) ((resid 26 and name HN )) 3.87 2.07 0.39 restraint successfully read: 3133 reading restraint 3134 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB* )) ((resid 26 and name HG1* )) 4.08 2.28 0.41 restraint successfully read: 3134 reading restraint 3135 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB* )) ((resid 26 and name HG2* )) 3.59 1.79 0.36 restraint successfully read: 3135 reading restraint 3136 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB* )) ((resid 54 and name HD1* )) 4.65 2.85 0.47 restraint successfully read: 3136 reading restraint 3137 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB* )) ((resid 57 and name HG* )) 3.88 2.08 0.39 restraint successfully read: 3137 reading restraint 3138 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HB* )) ((resid 57 and name HE )) 5.40 3.60 0.54 restraint successfully read: 3138 reading restraint 3139 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD1* )) ((resid 57 and name HG* )) 5.03 3.23 0.50 restraint successfully read: 3139 reading restraint 3140 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 57 and name HB* )) 4.50 2.70 0.45 restraint successfully read: 3140 reading restraint 3141 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 57 and name HG* )) 3.87 2.07 0.39 restraint successfully read: 3141 reading restraint 3142 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 24 and name HD2* )) ((resid 57 and name HD* )) 4.82 3.02 0.48 restraint successfully read: 3142 reading restraint 3143 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HA )) ((resid 53 and name HB* )) 4.75 2.95 0.47 restraint successfully read: 3143 reading restraint 3144 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 53 and name HB* )) 3.40 1.60 0.34 restraint successfully read: 3144 reading restraint 3145 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 54 and name HB* )) 4.15 2.35 0.42 restraint successfully read: 3145 reading restraint 3146 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HB* )) 3.71 1.91 0.37 restraint successfully read: 3146 reading restraint 3147 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HG* )) 3.61 1.81 0.36 restraint successfully read: 3147 reading restraint 3148 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG1* )) ((resid 57 and name HD* )) 3.68 1.88 0.37 restraint successfully read: 3148 reading restraint 3149 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG2* )) ((resid 54 and name HB* )) 3.90 2.10 0.39 restraint successfully read: 3149 reading restraint 3150 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG2* )) ((resid 57 and name HB* )) 5.45 3.65 0.55 restraint successfully read: 3150 reading restraint 3151 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 26 and name HG2* )) ((resid 57 and name HG* )) 4.33 2.53 0.43 restraint successfully read: 3151 reading restraint 3152 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD1* )) ((resid 44 and name HB* )) 3.85 2.05 0.38 restraint successfully read: 3152 reading restraint 3153 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 27 and name HD2* )) ((resid 44 and name HB* )) 3.68 1.88 0.37 restraint successfully read: 3153 reading restraint 3154 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HA )) ((resid 29 and name HB* )) 4.35 2.55 0.44 restraint successfully read: 3154 reading restraint 3155 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HB2 )) ((resid 29 and name HB* )) 4.92 3.12 0.49 restraint successfully read: 3155 reading restraint 3156 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 28 and name HG1 )) ((resid 29 and name HB* )) 5.47 3.67 0.55 restraint successfully read: 3156 reading restraint 3157 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 29 and name HN )) ((resid 29 and name HB* )) 2.72 0.92 0.27 restraint successfully read: 3157 reading restraint 3158 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 29 and name HB* )) ((resid 30 and name HG2 )) 4.66 2.86 0.47 restraint successfully read: 3158 reading restraint 3159 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 29 and name HB* )) ((resid 34 and name HD1* )) 5.92 4.12 0.59 restraint successfully read: 3159 reading restraint 3160 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB2 )) ((resid 32 and name HG* )) 5.31 3.51 0.53 restraint successfully read: 3160 reading restraint 3161 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB2 )) ((resid 34 and name HG1* )) 4.34 2.54 0.43 restraint successfully read: 3161 reading restraint 3162 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HB1 )) ((resid 34 and name HG1* )) 4.98 3.18 0.50 restraint successfully read: 3162 reading restraint 3163 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG2 )) ((resid 34 and name HG1* )) 4.58 2.78 0.46 restraint successfully read: 3163 reading restraint 3164 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 30 and name HG1 )) ((resid 34 and name HG1* )) 3.94 2.14 0.39 restraint successfully read: 3164 reading restraint 3165 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HB* )) 3.51 1.71 0.35 restraint successfully read: 3165 reading restraint 3166 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HG* )) 3.96 2.16 0.40 restraint successfully read: 3166 reading restraint 3167 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HN )) ((resid 31 and name HD* )) 5.01 3.21 0.50 restraint successfully read: 3167 reading restraint 3168 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HG* )) 3.08 1.28 0.31 restraint successfully read: 3168 reading restraint 3169 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HD* )) 3.50 1.70 0.35 restraint successfully read: 3169 reading restraint 3170 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HE* )) 4.85 3.05 0.48 restraint successfully read: 3170 reading restraint 3171 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HB* )) ((resid 31 and name HD* )) 3.25 1.45 0.33 restraint successfully read: 3171 reading restraint 3172 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HB* )) ((resid 31 and name HE* )) 4.32 2.52 0.43 restraint successfully read: 3172 reading restraint 3173 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HB* )) ((resid 32 and name HN )) 3.31 1.51 0.33 restraint successfully read: 3173 reading restraint 3174 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HG* )) ((resid 31 and name HE* )) 3.08 1.28 0.31 restraint successfully read: 3174 reading restraint 3175 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 31 and name HG* )) ((resid 32 and name HN )) 4.71 2.91 0.47 restraint successfully read: 3175 reading restraint 3176 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HN )) ((resid 32 and name HB* )) 3.24 1.44 0.32 restraint successfully read: 3176 reading restraint 3177 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HN )) ((resid 32 and name HG* )) 3.54 1.74 0.35 restraint successfully read: 3177 reading restraint 3178 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HN )) ((resid 32 and name HD* )) 5.02 3.22 0.50 restraint successfully read: 3178 reading restraint 3179 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HA )) ((resid 32 and name HG* )) 3.44 1.64 0.34 restraint successfully read: 3179 reading restraint 3180 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HA )) ((resid 32 and name HD* )) 4.97 3.17 0.50 restraint successfully read: 3180 reading restraint 3181 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB* )) ((resid 32 and name HD* )) 3.27 1.47 0.33 restraint successfully read: 3181 reading restraint 3182 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB* )) ((resid 32 and name HE* )) 4.34 2.54 0.43 restraint successfully read: 3182 reading restraint 3183 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB* )) ((resid 33 and name HA )) 4.95 3.15 0.49 restraint successfully read: 3183 reading restraint 3184 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB* )) ((resid 33 and name HB )) 4.33 2.53 0.43 restraint successfully read: 3184 reading restraint 3185 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HB* )) ((resid 33 and name HG2* )) 5.80 4.00 0.58 restraint successfully read: 3185 reading restraint 3186 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 32 and name HG* )) ((resid 32 and name HE* )) 3.34 1.54 0.33 restraint successfully read: 3186 reading restraint 3187 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 33 and name HA )) ((resid 34 and name HG1* )) 5.93 4.13 0.59 restraint successfully read: 3187 reading restraint 3188 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HN )) ((resid 34 and name HG1* )) 3.30 1.50 0.33 restraint successfully read: 3188 reading restraint 3189 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HA )) ((resid 34 and name HG1* )) 3.30 1.50 0.33 restraint successfully read: 3189 reading restraint 3190 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 34 and name HG1* )) 2.71 0.91 0.27 restraint successfully read: 3190 reading restraint 3191 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 35 and name HB* )) 5.49 3.69 0.55 restraint successfully read: 3191 reading restraint 3192 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 36 and name HB* )) 5.07 3.27 0.51 restraint successfully read: 3192 reading restraint 3193 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG2* )) ((resid 37 and name HD* )) 3.47 1.67 0.35 restraint successfully read: 3193 reading restraint 3194 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HG1* )) ((resid 40 and name HD* )) 4.94 3.14 0.49 restraint successfully read: 3194 reading restraint 3195 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 34 and name HD1* )) ((resid 40 and name HB* )) 4.34 2.54 0.43 restraint successfully read: 3195 reading restraint 3196 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 35 and name HA )) ((resid 37 and name HD* )) 4.46 2.66 0.45 restraint successfully read: 3196 reading restraint 3197 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB* )) ((resid 37 and name HD* )) 3.99 2.19 0.40 restraint successfully read: 3197 reading restraint 3198 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB* )) ((resid 38 and name HN )) 4.81 3.01 0.48 restraint successfully read: 3198 reading restraint 3199 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB* )) ((resid 39 and name HN )) 5.21 3.41 0.52 restraint successfully read: 3199 reading restraint 3200 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 36 and name HB* )) ((resid 40 and name HN )) 5.34 3.54 0.53 restraint successfully read: 3200 reading restraint 3201 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HD* )) ((resid 38 and name HN )) 3.74 1.94 0.37 restraint successfully read: 3201 reading restraint 3202 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HD* )) ((resid 38 and name HA )) 5.99 4.19 0.60 restraint successfully read: 3202 reading restraint 3203 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 37 and name HD* )) ((resid 38 and name HG1 )) 4.66 2.86 0.47 restraint successfully read: 3203 reading restraint 3204 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA* )) ((resid 41 and name HN )) 4.13 2.33 0.41 restraint successfully read: 3204 reading restraint 3205 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA* )) ((resid 42 and name HN )) 4.10 2.30 0.41 restraint successfully read: 3205 reading restraint 3206 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA* )) ((resid 42 and name HB2 )) 4.59 2.79 0.46 restraint successfully read: 3206 reading restraint 3207 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA* )) ((resid 42 and name HB1 )) 4.50 2.70 0.45 restraint successfully read: 3207 reading restraint 3208 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA* )) ((resid 43 and name HN )) 4.24 2.44 0.42 restraint successfully read: 3208 reading restraint 3209 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name HA* )) ((resid 43 and name HB* )) 4.70 2.90 0.47 restraint successfully read: 3209 reading restraint 3210 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 40 and name HB* )) ((resid 41 and name HN )) 3.64 1.84 0.36 restraint successfully read: 3210 reading restraint 3211 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HA )) ((resid 44 and name HB* )) 3.63 1.83 0.36 restraint successfully read: 3211 reading restraint 3212 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 41 and name HD2* )) ((resid 44 and name HB* )) 4.23 2.43 0.42 restraint successfully read: 3212 reading restraint 3213 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG2 )) ((resid 104 and name HA* )) 4.87 3.07 0.49 restraint successfully read: 3213 reading restraint 3214 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HG1 )) ((resid 104 and name HA* )) 5.04 3.24 0.50 restraint successfully read: 3214 reading restraint 3215 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 42 and name HE22 )) ((resid 104 and name HA* )) 5.12 3.32 0.51 restraint successfully read: 3215 reading restraint 3216 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HN )) ((resid 44 and name HB* )) 4.88 3.08 0.49 restraint successfully read: 3216 reading restraint 3217 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 43 and name HA )) ((resid 46 and name HE* )) 5.90 4.10 0.59 restraint successfully read: 3217 reading restraint 3218 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HN )) ((resid 44 and name HB* )) 3.19 1.39 0.32 restraint successfully read: 3218 reading restraint 3219 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HB* )) ((resid 45 and name HN )) 3.73 1.93 0.37 restraint successfully read: 3219 reading restraint 3220 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HB* )) ((resid 45 and name HD2* )) 4.81 3.01 0.48 restraint successfully read: 3220 reading restraint 3221 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 44 and name HB* )) ((resid 50 and name HG1* )) 6.00 4.20 0.60 restraint successfully read: 3221 reading restraint 3222 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HA )) ((resid 46 and name HE* )) 5.04 3.24 0.50 restraint successfully read: 3222 reading restraint 3223 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB2 )) ((resid 46 and name HE* )) 4.21 2.41 0.42 restraint successfully read: 3223 reading restraint 3224 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HB1 )) ((resid 46 and name HE* )) 4.05 2.25 0.41 restraint successfully read: 3224 reading restraint 3225 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HE* )) ((resid 102 and name HA )) 4.78 2.98 0.48 restraint successfully read: 3225 reading restraint 3226 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 46 and name HE* )) ((resid 102 and name HD* )) 3.80 2.00 0.38 restraint successfully read: 3226 reading restraint 3227 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HN )) ((resid 47 and name HB* )) 3.18 1.38 0.32 restraint successfully read: 3227 reading restraint 3228 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HA )) ((resid 76 and name HB* )) 4.16 2.36 0.42 restraint successfully read: 3228 reading restraint 3229 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HB* )) ((resid 48 and name HN )) 3.99 2.19 0.40 restraint successfully read: 3229 reading restraint 3230 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HB* )) ((resid 49 and name HG2* )) 4.98 3.18 0.50 restraint successfully read: 3230 reading restraint 3231 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HB* )) ((resid 70 and name HG2 )) 4.23 2.43 0.42 restraint successfully read: 3231 reading restraint 3232 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 47 and name HB* )) ((resid 70 and name HG1 )) 4.13 2.33 0.41 restraint successfully read: 3232 reading restraint 3233 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HN )) ((resid 79 and name HB* )) 4.77 2.97 0.48 restraint successfully read: 3233 reading restraint 3234 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 51 and name HB* )) 4.39 2.59 0.44 restraint successfully read: 3234 reading restraint 3235 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA2 )) ((resid 79 and name HB* )) 4.13 2.33 0.41 restraint successfully read: 3235 reading restraint 3236 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 48 and name HA1 )) ((resid 79 and name HB* )) 3.91 2.11 0.39 restraint successfully read: 3236 reading restraint 3237 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HN )) ((resid 79 and name HB* )) 5.04 3.24 0.50 restraint successfully read: 3237 reading restraint 3238 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HA )) ((resid 79 and name HB* )) 4.41 2.61 0.44 restraint successfully read: 3238 reading restraint 3239 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG1* )) ((resid 53 and name HG* )) 3.69 1.89 0.37 restraint successfully read: 3239 reading restraint 3240 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 49 and name HG2* )) ((resid 79 and name HB* )) 5.14 3.34 0.51 restraint successfully read: 3240 reading restraint 3241 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HB* )) 3.78 1.98 0.38 restraint successfully read: 3241 reading restraint 3242 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HG* )) 4.21 2.41 0.42 restraint successfully read: 3242 reading restraint 3243 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB* )) ((resid 51 and name HD1* )) 3.27 1.47 0.33 restraint successfully read: 3243 reading restraint 3244 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB* )) ((resid 52 and name HN )) 3.96 2.16 0.40 restraint successfully read: 3244 reading restraint 3245 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB* )) ((resid 79 and name HB* )) 5.20 3.40 0.52 restraint successfully read: 3245 reading restraint 3246 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB* )) ((resid 80 and name HA )) 4.76 2.96 0.48 restraint successfully read: 3246 reading restraint 3247 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB* )) ((resid 83 and name HB2 )) 4.66 2.86 0.47 restraint successfully read: 3247 reading restraint 3248 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HB* )) ((resid 83 and name HD* )) 4.93 3.13 0.49 restraint successfully read: 3248 reading restraint 3249 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 51 and name HD2* )) ((resid 54 and name HB* )) 4.39 2.59 0.44 restraint successfully read: 3249 reading restraint 3250 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HB2 )) ((resid 53 and name HG* )) 5.22 3.42 0.52 restraint successfully read: 3250 reading restraint 3251 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 52 and name HG )) ((resid 82 and name HB* )) 4.77 2.97 0.48 restraint successfully read: 3251 reading restraint 3252 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 53 and name HB* )) 3.02 1.22 0.30 restraint successfully read: 3252 reading restraint 3253 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 53 and name HG* )) 3.31 1.51 0.33 restraint successfully read: 3253 reading restraint 3254 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HN )) ((resid 54 and name HB* )) 6.00 4.20 0.60 restraint successfully read: 3254 reading restraint 3255 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HA )) ((resid 56 and name HG* )) 4.52 2.72 0.45 restraint successfully read: 3255 reading restraint 3256 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HB* )) ((resid 53 and name HD1 )) 3.14 1.34 0.31 restraint successfully read: 3256 reading restraint 3257 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HB* )) ((resid 54 and name HN )) 3.62 1.82 0.36 restraint successfully read: 3257 reading restraint 3258 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name HG* )) ((resid 54 and name HN )) 4.36 2.56 0.44 restraint successfully read: 3258 reading restraint 3259 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HA )) ((resid 57 and name HB* )) 3.83 2.03 0.38 restraint successfully read: 3259 reading restraint 3260 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HB* )) ((resid 54 and name HD1* )) 3.34 1.54 0.33 restraint successfully read: 3260 reading restraint 3261 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HB* )) ((resid 55 and name HN )) 3.40 1.60 0.34 restraint successfully read: 3261 reading restraint 3262 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HB* )) ((resid 57 and name HN )) 5.91 4.11 0.59 restraint successfully read: 3262 reading restraint 3263 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 57 and name HB* )) 4.14 2.34 0.41 restraint successfully read: 3263 reading restraint 3264 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 54 and name HD1* )) ((resid 57 and name HG* )) 4.40 2.60 0.44 restraint successfully read: 3264 reading restraint 3265 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD1* )) ((resid 86 and name HA* )) 4.42 2.62 0.44 restraint successfully read: 3265 reading restraint 3266 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 56 and name HG* )) 5.55 3.75 0.56 restraint successfully read: 3266 reading restraint 3267 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 55 and name HD2* )) ((resid 86 and name HA* )) 3.56 1.76 0.36 restraint successfully read: 3267 reading restraint 3268 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HN )) ((resid 56 and name HG* )) 3.78 1.98 0.38 restraint successfully read: 3268 reading restraint 3269 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HA )) ((resid 56 and name HG* )) 3.57 1.77 0.36 restraint successfully read: 3269 reading restraint 3270 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG* )) ((resid 57 and name HN )) 5.04 3.24 0.50 restraint successfully read: 3270 reading restraint 3271 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG* )) ((resid 61 and name HN )) 3.95 2.15 0.40 restraint successfully read: 3271 reading restraint 3272 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG* )) ((resid 62 and name HN )) 4.75 2.95 0.47 restraint successfully read: 3272 reading restraint 3273 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG* )) ((resid 62 and name HB )) 5.78 3.98 0.58 restraint successfully read: 3273 reading restraint 3274 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG* )) ((resid 63 and name HN )) 4.80 3.00 0.48 restraint successfully read: 3274 reading restraint 3275 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG* )) ((resid 63 and name HA )) 5.34 3.54 0.53 restraint successfully read: 3275 reading restraint 3276 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 56 and name HG* )) ((resid 63 and name HD1* )) 4.77 2.97 0.48 restraint successfully read: 3276 reading restraint 3277 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HN )) ((resid 57 and name HB* )) 3.12 1.32 0.31 restraint successfully read: 3277 reading restraint 3278 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HN )) ((resid 57 and name HG* )) 4.10 2.30 0.41 restraint successfully read: 3278 reading restraint 3279 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HA )) ((resid 57 and name HG* )) 3.56 1.76 0.36 restraint successfully read: 3279 reading restraint 3280 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HA )) ((resid 57 and name HD* )) 3.08 1.28 0.31 restraint successfully read: 3280 reading restraint 3281 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HB* )) ((resid 57 and name HD* )) 3.21 1.41 0.32 restraint successfully read: 3281 reading restraint 3282 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HB* )) ((resid 58 and name HN )) 3.24 1.44 0.32 restraint successfully read: 3282 reading restraint 3283 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HB* )) ((resid 58 and name HD2* )) 3.51 1.71 0.35 restraint successfully read: 3283 reading restraint 3284 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 57 and name HG* )) ((resid 58 and name HN )) 4.76 2.96 0.48 restraint successfully read: 3284 reading restraint 3285 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HN )) ((resid 60 and name HD* )) 3.80 2.00 0.38 restraint successfully read: 3285 reading restraint 3286 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HB1 )) ((resid 60 and name HD* )) 4.49 2.69 0.45 restraint successfully read: 3286 reading restraint 3287 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 59 and name HD2* )) ((resid 60 and name HD* )) 3.78 1.98 0.38 restraint successfully read: 3287 reading restraint 3288 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 60 and name HB* )) ((resid 61 and name HN )) 3.86 2.06 0.39 restraint successfully read: 3288 reading restraint 3289 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 62 and name HG2* )) ((resid 86 and name HA* )) 3.29 1.49 0.33 restraint successfully read: 3289 reading restraint 3290 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HA )) ((resid 82 and name HG* )) 4.48 2.68 0.45 restraint successfully read: 3290 reading restraint 3291 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 65 and name HB* )) 5.18 3.38 0.52 restraint successfully read: 3291 reading restraint 3292 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HG2* )) ((resid 82 and name HB* )) 4.52 2.72 0.45 restraint successfully read: 3292 reading restraint 3293 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 82 and name HB* )) 3.80 2.00 0.38 restraint successfully read: 3293 reading restraint 3294 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 82 and name HG* )) 3.54 1.74 0.35 restraint successfully read: 3294 reading restraint 3295 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 63 and name HD1* )) ((resid 86 and name HA* )) 4.74 2.94 0.47 restraint successfully read: 3295 reading restraint 3296 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HN )) ((resid 82 and name HG* )) 4.53 2.73 0.45 restraint successfully read: 3296 reading restraint 3297 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 64 and name HB1 )) ((resid 65 and name HB* )) 4.55 2.75 0.46 restraint successfully read: 3297 reading restraint 3298 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HN )) ((resid 65 and name HB* )) 3.01 1.21 0.30 restraint successfully read: 3298 reading restraint 3299 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HN )) ((resid 65 and name HG* )) 5.31 3.51 0.53 restraint successfully read: 3299 reading restraint 3300 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HN )) ((resid 82 and name HB* )) 5.99 4.19 0.60 restraint successfully read: 3300 reading restraint 3301 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HN )) ((resid 82 and name HG* )) 4.13 2.33 0.41 restraint successfully read: 3301 reading restraint 3302 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HA )) ((resid 65 and name HG* )) 3.58 1.78 0.36 restraint successfully read: 3302 reading restraint 3303 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HA )) ((resid 65 and name HD* )) 3.86 2.06 0.39 restraint successfully read: 3303 reading restraint 3304 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HB* )) ((resid 65 and name HD* )) 3.10 1.30 0.31 restraint successfully read: 3304 reading restraint 3305 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HB* )) ((resid 65 and name HE* )) 4.35 2.55 0.44 restraint successfully read: 3305 reading restraint 3306 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HB* )) ((resid 66 and name HN )) 4.17 2.37 0.42 restraint successfully read: 3306 reading restraint 3307 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG* )) ((resid 65 and name HE* )) 3.22 1.42 0.32 restraint successfully read: 3307 reading restraint 3308 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG* )) ((resid 66 and name HN )) 3.57 1.77 0.36 restraint successfully read: 3308 reading restraint 3309 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG* )) ((resid 66 and name HA )) 4.85 3.05 0.48 restraint successfully read: 3309 reading restraint 3310 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG* )) ((resid 67 and name HD* )) 4.97 3.17 0.50 restraint successfully read: 3310 reading restraint 3311 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HG* )) ((resid 67 and name HE* )) 4.39 2.59 0.44 restraint successfully read: 3311 reading restraint 3312 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HD* )) ((resid 66 and name HN )) 4.34 2.54 0.43 restraint successfully read: 3312 reading restraint 3313 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HD* )) ((resid 67 and name HD* )) 5.04 3.24 0.50 restraint successfully read: 3313 reading restraint 3314 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HD* )) ((resid 67 and name HE* )) 3.94 2.14 0.39 restraint successfully read: 3314 reading restraint 3315 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HE* )) ((resid 66 and name HN )) 5.09 3.29 0.51 restraint successfully read: 3315 reading restraint 3316 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HE* )) ((resid 67 and name HD* )) 4.63 2.83 0.46 restraint successfully read: 3316 reading restraint 3317 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 65 and name HE* )) ((resid 67 and name HE* )) 3.81 2.01 0.38 restraint successfully read: 3317 reading restraint 3318 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 79 and name HB* )) 4.32 2.52 0.43 restraint successfully read: 3318 reading restraint 3319 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 82 and name HB* )) 5.04 3.24 0.50 restraint successfully read: 3319 reading restraint 3320 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 66 and name HG2* )) ((resid 82 and name HG* )) 4.72 2.92 0.47 restraint successfully read: 3320 reading restraint 3321 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HB1 )) ((resid 75 and name HG* )) 5.24 3.44 0.52 restraint successfully read: 3321 reading restraint 3322 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 75 and name HG* )) 3.95 2.15 0.40 restraint successfully read: 3322 reading restraint 3323 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HD* )) ((resid 78 and name HB* )) 3.83 2.03 0.38 restraint successfully read: 3323 reading restraint 3324 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 67 and name HE* )) ((resid 75 and name HG* )) 4.03 2.23 0.40 restraint successfully read: 3324 reading restraint 3325 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 68 and name HG2 )) ((resid 69 and name HG* )) 3.98 2.18 0.40 restraint successfully read: 3325 reading restraint 3326 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HN )) ((resid 69 and name HB* )) 3.19 1.39 0.32 restraint successfully read: 3326 reading restraint 3327 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HN )) ((resid 69 and name HG* )) 3.34 1.54 0.33 restraint successfully read: 3327 reading restraint 3328 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HB* )) ((resid 69 and name HG* )) 2.35 0.55 0.23 restraint successfully read: 3328 reading restraint 3329 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HB* )) ((resid 70 and name HD2 )) 4.30 2.50 0.43 restraint successfully read: 3329 reading restraint 3330 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HB* )) ((resid 70 and name HD1 )) 5.03 3.23 0.50 restraint successfully read: 3330 reading restraint 3331 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 69 and name HG* )) ((resid 70 and name HD2 )) 5.00 3.20 0.50 restraint successfully read: 3331 reading restraint 3332 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 70 and name HB2 )) ((resid 76 and name HB* )) 4.31 2.51 0.43 restraint successfully read: 3332 reading restraint 3333 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HB* )) 2.98 1.18 0.30 restraint successfully read: 3333 reading restraint 3334 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HG* )) 4.52 2.72 0.45 restraint successfully read: 3334 reading restraint 3335 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HD* )) 4.37 2.57 0.44 restraint successfully read: 3335 reading restraint 3336 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HN )) ((resid 75 and name HG* )) 4.29 2.49 0.43 restraint successfully read: 3336 reading restraint 3337 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HA )) ((resid 71 and name HG* )) 3.13 1.33 0.31 restraint successfully read: 3337 reading restraint 3338 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HB* )) ((resid 71 and name HD* )) 2.95 1.15 0.30 restraint successfully read: 3338 reading restraint 3339 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 71 and name HB* )) ((resid 72 and name HN )) 3.38 1.58 0.34 restraint successfully read: 3339 reading restraint 3340 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 72 and name HN )) ((resid 75 and name HG* )) 3.82 2.02 0.38 restraint successfully read: 3340 reading restraint 3341 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 72 and name HB* )) ((resid 73 and name HN )) 4.06 2.26 0.41 restraint successfully read: 3341 reading restraint 3342 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 72 and name HB* )) ((resid 74 and name HN )) 2.99 1.19 0.30 restraint successfully read: 3342 reading restraint 3343 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 72 and name HB* )) ((resid 75 and name HN )) 3.82 2.02 0.38 restraint successfully read: 3343 reading restraint 3344 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 72 and name HB* )) ((resid 75 and name HB2 )) 5.52 3.72 0.55 restraint successfully read: 3344 reading restraint 3345 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HN )) ((resid 73 and name HG* )) 4.98 3.18 0.50 restraint successfully read: 3345 reading restraint 3346 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HA )) ((resid 73 and name HG* )) 3.73 1.93 0.37 restraint successfully read: 3346 reading restraint 3347 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HB* )) ((resid 73 and name HG* )) 2.25 0.45 0.23 restraint successfully read: 3347 reading restraint 3348 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HB* )) ((resid 74 and name HN )) 3.44 1.64 0.34 restraint successfully read: 3348 reading restraint 3349 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HB* )) ((resid 77 and name HD1* )) 4.19 2.39 0.42 restraint successfully read: 3349 reading restraint 3350 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HB* )) ((resid 102 and name HE* )) 4.19 2.39 0.42 restraint successfully read: 3350 reading restraint 3351 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HG* )) ((resid 74 and name HN )) 5.17 3.37 0.52 restraint successfully read: 3351 reading restraint 3352 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HG* )) ((resid 77 and name HG )) 5.30 3.50 0.53 restraint successfully read: 3352 reading restraint 3353 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HG* )) ((resid 77 and name HD1* )) 3.45 1.65 0.34 restraint successfully read: 3353 reading restraint 3354 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HG* )) ((resid 77 and name HD2* )) 4.30 2.50 0.43 restraint successfully read: 3354 reading restraint 3355 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HG* )) ((resid 102 and name HD* )) 5.73 3.93 0.57 restraint successfully read: 3355 reading restraint 3356 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 73 and name HG* )) ((resid 102 and name HE* )) 3.43 1.63 0.34 restraint successfully read: 3356 reading restraint 3357 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HN )) ((resid 74 and name HB* )) 3.47 1.67 0.35 restraint successfully read: 3357 reading restraint 3358 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HN )) ((resid 75 and name HG* )) 5.98 4.18 0.60 restraint successfully read: 3358 reading restraint 3359 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HA )) ((resid 75 and name HG* )) 6.00 4.20 0.60 restraint successfully read: 3359 reading restraint 3360 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB* )) ((resid 75 and name HN )) 3.85 2.05 0.38 restraint successfully read: 3360 reading restraint 3361 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 74 and name HB* )) ((resid 75 and name HG* )) 4.88 3.08 0.49 restraint successfully read: 3361 reading restraint 3362 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HN )) ((resid 75 and name HG* )) 3.13 1.33 0.31 restraint successfully read: 3362 reading restraint 3363 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HN )) ((resid 76 and name HB* )) 4.64 2.84 0.46 restraint successfully read: 3363 reading restraint 3364 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 75 and name HG* )) ((resid 76 and name HN )) 4.36 2.56 0.44 restraint successfully read: 3364 reading restraint 3365 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HN )) ((resid 76 and name HB* )) 3.31 1.51 0.33 restraint successfully read: 3365 reading restraint 3366 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HA )) ((resid 79 and name HB* )) 4.75 2.95 0.47 restraint successfully read: 3366 reading restraint 3367 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HB* )) ((resid 77 and name HG )) 5.16 3.36 0.52 restraint successfully read: 3367 reading restraint 3368 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HB* )) ((resid 77 and name HD2* )) 5.34 3.54 0.53 restraint successfully read: 3368 reading restraint 3369 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 76 and name HB* )) ((resid 80 and name HD1* )) 5.86 4.06 0.59 restraint successfully read: 3369 reading restraint 3370 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HN )) ((resid 78 and name HB* )) 3.07 1.27 0.31 restraint successfully read: 3370 reading restraint 3371 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HA )) ((resid 78 and name HB* )) 2.53 0.73 0.25 restraint successfully read: 3371 reading restraint 3372 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HA )) ((resid 81 and name HB* )) 3.35 1.55 0.34 restraint successfully read: 3372 reading restraint 3373 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HA )) ((resid 81 and name HG* )) 4.92 3.12 0.49 restraint successfully read: 3373 reading restraint 3374 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HA )) ((resid 81 and name HD* )) 5.22 3.42 0.52 restraint successfully read: 3374 reading restraint 3375 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 78 and name HB* )) ((resid 79 and name HN )) 3.25 1.45 0.33 restraint successfully read: 3375 reading restraint 3376 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HN )) ((resid 79 and name HB* )) 3.16 1.36 0.32 restraint successfully read: 3376 reading restraint 3377 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HA )) ((resid 82 and name HB* )) 3.90 2.10 0.39 restraint successfully read: 3377 reading restraint 3378 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HB* )) ((resid 80 and name HA )) 5.60 3.80 0.56 restraint successfully read: 3378 reading restraint 3379 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 79 and name HB* )) ((resid 80 and name HD1* )) 6.00 4.20 0.60 restraint successfully read: 3379 reading restraint 3380 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 81 and name HB* )) 4.85 3.05 0.48 restraint successfully read: 3380 reading restraint 3381 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HG2* )) ((resid 101 and name HB* )) 4.04 2.24 0.40 restraint successfully read: 3381 reading restraint 3382 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 80 and name HD1* )) ((resid 101 and name HB* )) 3.82 2.02 0.38 restraint successfully read: 3382 reading restraint 3383 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 81 and name HG* )) 4.64 2.84 0.46 restraint successfully read: 3383 reading restraint 3384 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HN )) ((resid 81 and name HD* )) 4.30 2.50 0.43 restraint successfully read: 3384 reading restraint 3385 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 81 and name HG* )) 3.68 1.88 0.37 restraint successfully read: 3385 reading restraint 3386 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HA )) ((resid 81 and name HD* )) 4.20 2.40 0.42 restraint successfully read: 3386 reading restraint 3387 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB* )) ((resid 81 and name HD* )) 2.92 1.12 0.29 restraint successfully read: 3387 reading restraint 3388 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB* )) ((resid 81 and name HE )) 5.34 3.54 0.53 restraint successfully read: 3388 reading restraint 3389 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB* )) ((resid 82 and name HN )) 3.61 1.81 0.36 restraint successfully read: 3389 reading restraint 3390 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB* )) ((resid 84 and name HD1* )) 4.72 2.92 0.47 restraint successfully read: 3390 reading restraint 3391 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HB* )) ((resid 98 and name HB* )) 3.95 2.15 0.40 restraint successfully read: 3391 reading restraint 3392 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HG* )) ((resid 84 and name HD1* )) 4.23 2.43 0.42 restraint successfully read: 3392 reading restraint 3393 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HD* )) ((resid 82 and name HN )) 5.68 3.88 0.57 restraint successfully read: 3393 reading restraint 3394 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name HD* )) ((resid 98 and name HB* )) 5.18 3.38 0.52 restraint successfully read: 3394 reading restraint 3395 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HN )) ((resid 82 and name HB* )) 3.13 1.33 0.31 restraint successfully read: 3395 reading restraint 3396 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HA )) ((resid 85 and name HB* )) 3.73 1.93 0.37 restraint successfully read: 3396 reading restraint 3397 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HB* )) ((resid 83 and name HN )) 3.67 1.87 0.37 restraint successfully read: 3397 reading restraint 3398 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name HG* )) ((resid 83 and name HN )) 5.01 3.21 0.50 restraint successfully read: 3398 reading restraint 3399 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HN )) ((resid 85 and name HB* )) 2.99 1.19 0.30 restraint successfully read: 3399 reading restraint 3400 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HA )) ((resid 85 and name HG* )) 3.32 1.52 0.33 restraint successfully read: 3400 reading restraint 3401 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HB* )) ((resid 85 and name HD* )) 3.28 1.48 0.33 restraint successfully read: 3401 reading restraint 3402 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HB* )) ((resid 85 and name HE )) 3.96 2.16 0.40 restraint successfully read: 3402 reading restraint 3403 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HB* )) ((resid 86 and name HN )) 3.68 1.88 0.37 restraint successfully read: 3403 reading restraint 3404 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 85 and name HG* )) ((resid 86 and name HN )) 4.44 2.64 0.44 restraint successfully read: 3404 reading restraint 3405 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 86 and name HA* )) ((resid 88 and name HN )) 4.06 2.26 0.41 restraint successfully read: 3405 reading restraint 3406 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 86 and name HA* )) ((resid 89 and name HN )) 3.94 2.14 0.39 restraint successfully read: 3406 reading restraint 3407 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 86 and name HA* )) ((resid 89 and name HB* )) 3.59 1.79 0.36 restraint successfully read: 3407 reading restraint 3408 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 86 and name HA* )) ((resid 90 and name HN )) 5.59 3.79 0.56 restraint successfully read: 3408 reading restraint 3409 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 88 and name HA* )) 4.97 3.17 0.50 restraint successfully read: 3409 reading restraint 3410 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 87 and name HB1 )) ((resid 93 and name HB* )) 5.47 3.67 0.55 restraint successfully read: 3410 reading restraint 3411 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA* )) ((resid 89 and name HA )) 4.86 3.06 0.49 restraint successfully read: 3411 reading restraint 3412 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA* )) ((resid 89 and name HB* )) 4.97 3.17 0.50 restraint successfully read: 3412 reading restraint 3413 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA* )) ((resid 90 and name HN )) 5.46 3.66 0.55 restraint successfully read: 3413 reading restraint 3414 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA* )) ((resid 91 and name HN )) 5.81 4.01 0.58 restraint successfully read: 3414 reading restraint 3415 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA* )) ((resid 92 and name HN )) 4.16 2.36 0.42 restraint successfully read: 3415 reading restraint 3416 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA* )) ((resid 92 and name HA )) 3.80 2.00 0.38 restraint successfully read: 3416 reading restraint 3417 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA* )) ((resid 93 and name HN )) 3.86 2.06 0.39 restraint successfully read: 3417 reading restraint 3418 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 88 and name HA* )) ((resid 95 and name HG2* )) 5.40 3.60 0.54 restraint successfully read: 3418 reading restraint 3419 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 91 and name HD2* )) ((resid 93 and name HB* )) 4.39 2.59 0.44 restraint successfully read: 3419 reading restraint 3420 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HN )) ((resid 92 and name HB* )) 3.59 1.79 0.36 restraint successfully read: 3420 reading restraint 3421 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HN )) ((resid 92 and name HG* )) 4.49 2.69 0.45 restraint successfully read: 3421 reading restraint 3422 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HA )) ((resid 92 and name HG* )) 3.16 1.36 0.32 restraint successfully read: 3422 reading restraint 3423 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HA )) ((resid 92 and name HD* )) 4.66 2.86 0.47 restraint successfully read: 3423 reading restraint 3424 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HB* )) ((resid 92 and name HD* )) 3.23 1.43 0.32 restraint successfully read: 3424 reading restraint 3425 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HB* )) ((resid 92 and name HE )) 5.32 3.52 0.53 restraint successfully read: 3425 reading restraint 3426 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 92 and name HB* )) ((resid 93 and name HN )) 3.93 2.13 0.39 restraint successfully read: 3426 reading restraint 3427 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HN )) ((resid 93 and name HB* )) 3.18 1.38 0.32 restraint successfully read: 3427 reading restraint 3428 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HA )) ((resid 94 and name HB* )) 5.09 3.29 0.51 restraint successfully read: 3428 reading restraint 3429 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HA )) ((resid 94 and name HG* )) 4.83 3.03 0.48 restraint successfully read: 3429 reading restraint 3430 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB* )) ((resid 93 and name HD2* )) 3.29 1.49 0.33 restraint successfully read: 3430 reading restraint 3431 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB* )) ((resid 94 and name HN )) 3.19 1.39 0.32 restraint successfully read: 3431 reading restraint 3432 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB* )) ((resid 94 and name HG* )) 5.00 3.20 0.50 restraint successfully read: 3432 reading restraint 3433 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB* )) ((resid 95 and name HG2* )) 5.52 3.72 0.55 restraint successfully read: 3433 reading restraint 3434 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB* )) ((resid 116 and name HG2* )) 3.48 1.68 0.35 restraint successfully read: 3434 reading restraint 3435 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HB* )) ((resid 120 and name HG1* )) 3.19 1.39 0.32 restraint successfully read: 3435 reading restraint 3436 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 93 and name HD1* )) ((resid 94 and name HG* )) 4.34 2.54 0.43 restraint successfully read: 3436 reading restraint 3437 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HN )) ((resid 94 and name HB* )) 2.89 1.09 0.29 restraint successfully read: 3437 reading restraint 3438 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HN )) ((resid 94 and name HG* )) 3.55 1.75 0.35 restraint successfully read: 3438 reading restraint 3439 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HA )) ((resid 94 and name HG* )) 3.73 1.93 0.37 restraint successfully read: 3439 reading restraint 3440 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HB* )) ((resid 95 and name HN )) 3.48 1.68 0.35 restraint successfully read: 3440 reading restraint 3441 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HG* )) ((resid 95 and name HN )) 4.91 3.11 0.49 restraint successfully read: 3441 reading restraint 3442 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 94 and name HG* )) ((resid 116 and name HG2* )) 4.61 2.81 0.46 restraint successfully read: 3442 reading restraint 3443 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HA )) ((resid 109 and name HD* )) 4.05 2.25 0.41 restraint successfully read: 3443 reading restraint 3444 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HA )) ((resid 109 and name HE* )) 3.87 2.07 0.39 restraint successfully read: 3444 reading restraint 3445 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB2 )) ((resid 97 and name HB* )) 4.80 3.00 0.48 restraint successfully read: 3445 reading restraint 3446 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB2 )) ((resid 100 and name HB* )) 5.24 3.44 0.52 restraint successfully read: 3446 reading restraint 3447 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB2 )) ((resid 109 and name HD* )) 4.77 2.97 0.48 restraint successfully read: 3447 reading restraint 3448 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB1 )) ((resid 109 and name HG* )) 5.03 3.23 0.50 restraint successfully read: 3448 reading restraint 3449 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HB1 )) ((resid 109 and name HD* )) 4.51 2.71 0.45 restraint successfully read: 3449 reading restraint 3450 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 97 and name HB* )) 5.11 3.31 0.51 restraint successfully read: 3450 reading restraint 3451 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 101 and name HB* )) 4.17 2.37 0.42 restraint successfully read: 3451 reading restraint 3452 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HD* )) ((resid 109 and name HD* )) 5.44 3.64 0.54 restraint successfully read: 3452 reading restraint 3453 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 96 and name HE* )) ((resid 101 and name HB* )) 3.75 1.95 0.38 restraint successfully read: 3453 reading restraint 3454 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HN )) ((resid 97 and name HB* )) 3.04 1.24 0.30 restraint successfully read: 3454 reading restraint 3455 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HN )) ((resid 100 and name HB* )) 4.70 2.90 0.47 restraint successfully read: 3455 reading restraint 3456 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HN )) ((resid 109 and name HD* )) 4.69 2.89 0.47 restraint successfully read: 3456 reading restraint 3457 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HN )) ((resid 109 and name HE* )) 4.23 2.43 0.42 restraint successfully read: 3457 reading restraint 3458 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HB* )) ((resid 98 and name HN )) 3.82 2.02 0.38 restraint successfully read: 3458 reading restraint 3459 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HB* )) ((resid 99 and name HN )) 4.21 2.41 0.42 restraint successfully read: 3459 reading restraint 3460 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HB* )) ((resid 100 and name HN )) 3.76 1.96 0.38 restraint successfully read: 3460 reading restraint 3461 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 97 and name HB* )) ((resid 100 and name HB* )) 3.82 2.02 0.38 restraint successfully read: 3461 reading restraint 3462 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 98 and name HA )) ((resid 101 and name HB* )) 4.12 2.32 0.41 restraint successfully read: 3462 reading restraint 3463 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 99 and name HN )) ((resid 100 and name HB* )) 5.12 3.32 0.51 restraint successfully read: 3463 reading restraint 3464 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HN )) ((resid 101 and name HB* )) 5.89 4.09 0.59 restraint successfully read: 3464 reading restraint 3465 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HA )) ((resid 105 and name HB* )) 3.30 1.50 0.33 restraint successfully read: 3465 reading restraint 3466 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB* )) ((resid 101 and name HN )) 3.71 1.91 0.37 restraint successfully read: 3466 reading restraint 3467 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB* )) ((resid 105 and name HN )) 4.52 2.72 0.45 restraint successfully read: 3467 reading restraint 3468 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB* )) ((resid 105 and name HB* )) 4.15 2.35 0.42 restraint successfully read: 3468 reading restraint 3469 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB* )) ((resid 106 and name HN )) 3.71 1.91 0.37 restraint successfully read: 3469 reading restraint 3470 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB* )) ((resid 106 and name HB2 )) 4.65 2.85 0.47 restraint successfully read: 3470 reading restraint 3471 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB* )) ((resid 106 and name HB1 )) 4.97 3.17 0.50 restraint successfully read: 3471 reading restraint 3472 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 100 and name HB* )) ((resid 110 and name HG2* )) 4.26 2.46 0.43 restraint successfully read: 3472 reading restraint 3473 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HB* )) ((resid 102 and name HN )) 3.91 2.11 0.39 restraint successfully read: 3473 reading restraint 3474 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 101 and name HB* )) ((resid 110 and name HG1* )) 4.53 2.73 0.45 restraint successfully read: 3474 reading restraint 3475 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HN )) ((resid 104 and name HA* )) 4.40 2.60 0.44 restraint successfully read: 3475 reading restraint 3476 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 103 and name HA )) ((resid 104 and name HA* )) 4.88 3.08 0.49 restraint successfully read: 3476 reading restraint 3477 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HN )) ((resid 105 and name HB* )) 3.15 1.35 0.32 restraint successfully read: 3477 reading restraint 3478 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HA )) ((resid 105 and name HE* )) 4.53 2.73 0.45 restraint successfully read: 3478 reading restraint 3479 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HB* )) ((resid 105 and name HE* )) 3.86 2.06 0.39 restraint successfully read: 3479 reading restraint 3480 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HB* )) ((resid 106 and name HD21 )) 5.41 3.61 0.54 restraint successfully read: 3480 reading restraint 3481 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HB* )) ((resid 106 and name HD22 )) 5.05 3.25 0.51 restraint successfully read: 3481 reading restraint 3482 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HG2 )) ((resid 105 and name HE* )) 3.40 1.60 0.34 restraint successfully read: 3482 reading restraint 3483 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 105 and name HG1 )) ((resid 105 and name HE* )) 3.55 1.75 0.35 restraint successfully read: 3483 reading restraint 3484 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB2 )) ((resid 109 and name HG* )) 4.57 2.77 0.46 restraint successfully read: 3484 reading restraint 3485 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB2 )) ((resid 109 and name HD* )) 5.14 3.34 0.51 restraint successfully read: 3485 reading restraint 3486 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB1 )) ((resid 109 and name HG* )) 4.05 2.25 0.41 restraint successfully read: 3486 reading restraint 3487 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HB1 )) ((resid 109 and name HD* )) 4.61 2.81 0.46 restraint successfully read: 3487 reading restraint 3488 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HD21 )) ((resid 109 and name HG* )) 4.63 2.83 0.46 restraint successfully read: 3488 reading restraint 3489 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HD21 )) ((resid 109 and name HD* )) 4.37 2.57 0.44 restraint successfully read: 3489 reading restraint 3490 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HD21 )) ((resid 109 and name HE* )) 3.98 2.18 0.40 restraint successfully read: 3490 reading restraint 3491 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HD22 )) ((resid 109 and name HG* )) 5.18 3.38 0.52 restraint successfully read: 3491 reading restraint 3492 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HD22 )) ((resid 109 and name HD* )) 5.01 3.21 0.50 restraint successfully read: 3492 reading restraint 3493 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 106 and name HD22 )) ((resid 109 and name HE* )) 4.60 2.80 0.46 restraint successfully read: 3493 reading restraint 3494 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HN )) ((resid 108 and name HB* )) 3.11 1.31 0.31 restraint successfully read: 3494 reading restraint 3495 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HB* )) ((resid 109 and name HN )) 3.50 1.70 0.35 restraint successfully read: 3495 reading restraint 3496 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HD21 )) ((resid 109 and name HG* )) 5.51 3.71 0.55 restraint successfully read: 3496 reading restraint 3497 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 108 and name HD22 )) ((resid 109 and name HG* )) 4.29 2.49 0.43 restraint successfully read: 3497 reading restraint 3498 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HG* )) 3.27 1.47 0.33 restraint successfully read: 3498 reading restraint 3499 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HD* )) 4.99 3.19 0.50 restraint successfully read: 3499 reading restraint 3500 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HE* )) 4.70 2.90 0.47 restraint successfully read: 3500 reading restraint 3501 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HG* )) 3.32 1.52 0.33 restraint successfully read: 3501 reading restraint 3502 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HD* )) 4.36 2.56 0.44 restraint successfully read: 3502 reading restraint 3503 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HE* )) 4.54 2.74 0.45 restraint successfully read: 3503 reading restraint 3504 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HA )) ((resid 112 and name HB* )) 3.61 1.81 0.36 restraint successfully read: 3504 reading restraint 3505 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB2 )) ((resid 109 and name HD* )) 3.53 1.73 0.35 restraint successfully read: 3505 reading restraint 3506 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB2 )) ((resid 109 and name HE* )) 4.13 2.33 0.41 restraint successfully read: 3506 reading restraint 3507 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB1 )) ((resid 109 and name HD* )) 3.34 1.54 0.33 restraint successfully read: 3507 reading restraint 3508 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HB1 )) ((resid 109 and name HE* )) 4.10 2.30 0.41 restraint successfully read: 3508 reading restraint 3509 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HG* )) ((resid 109 and name HE* )) 2.96 1.16 0.30 restraint successfully read: 3509 reading restraint 3510 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HG* )) ((resid 110 and name HN )) 4.58 2.78 0.46 restraint successfully read: 3510 reading restraint 3511 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 109 and name HD* )) ((resid 109 and name HE* )) 2.35 0.55 0.23 restraint successfully read: 3511 reading restraint 3512 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 111 and name HB1 )) ((resid 112 and name HB* )) 5.88 4.08 0.59 restraint successfully read: 3512 reading restraint 3513 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HN )) ((resid 112 and name HB* )) 2.90 1.10 0.29 restraint successfully read: 3513 reading restraint 3514 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HB* )) ((resid 113 and name HN )) 3.84 2.04 0.38 restraint successfully read: 3514 reading restraint 3515 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HB* )) ((resid 115 and name HB )) 4.70 2.90 0.47 restraint successfully read: 3515 reading restraint 3516 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HB* )) ((resid 115 and name HG1* )) 5.43 3.63 0.54 restraint successfully read: 3516 reading restraint 3517 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 112 and name HB* )) ((resid 115 and name HG2* )) 5.26 3.46 0.53 restraint successfully read: 3517 reading restraint 3518 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 119 and name HG* )) 3.93 2.13 0.39 restraint successfully read: 3518 reading restraint 3519 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 115 and name HG1* )) ((resid 119 and name HE* )) 4.36 2.56 0.44 restraint successfully read: 3519 reading restraint 3520 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 119 and name HG* )) 4.69 2.89 0.47 restraint successfully read: 3520 reading restraint 3521 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HA )) ((resid 119 and name HE* )) 4.06 2.26 0.41 restraint successfully read: 3521 reading restraint 3522 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 116 and name HG2* )) ((resid 119 and name HE* )) 3.90 2.10 0.39 restraint successfully read: 3522 reading restraint 3523 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 119 and name HG* )) 3.35 1.55 0.34 restraint successfully read: 3523 reading restraint 3524 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HN )) ((resid 119 and name HE* )) 4.80 3.00 0.48 restraint successfully read: 3524 reading restraint 3525 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HB2 )) ((resid 119 and name HE* )) 4.38 2.58 0.44 restraint successfully read: 3525 reading restraint 3526 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HB1 )) ((resid 119 and name HE* )) 4.14 2.34 0.41 restraint successfully read: 3526 reading restraint 3527 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HG* )) ((resid 119 and name HE* )) 3.15 1.35 0.32 restraint successfully read: 3527 reading restraint 3528 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HG* )) ((resid 120 and name HN )) 4.40 2.60 0.44 restraint successfully read: 3528 reading restraint 3529 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HE* )) ((resid 120 and name HN )) 4.73 2.93 0.47 restraint successfully read: 3529 reading restraint 3530 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 119 and name HE* )) ((resid 120 and name HG1* )) 4.51 2.71 0.45 restraint successfully read: 3530 reading restraint 3531 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 3 atoms have been selected out of 5529 NOE> assign ((resid 120 and name HA )) ((resid 123 and name HB* )) 4.13 2.33 0.41 restraint successfully read: 3531 reading restraint 3532 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HN )) ((resid 123 and name HB* )) 2.89 1.09 0.29 restraint successfully read: 3532 reading restraint 3533 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HB* )) ((resid 124 and name HN )) 3.50 1.70 0.35 restraint successfully read: 3533 reading restraint 3534 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HB* )) ((resid 124 and name HA )) 4.88 3.08 0.49 restraint successfully read: 3534 reading restraint 3535 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 123 and name HB* )) ((resid 124 and name HG11 )) 5.14 3.34 0.51 restraint successfully read: 3535 reading restraint 3536 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HN )) ((resid 125 and name HA* )) 5.27 3.47 0.53 restraint successfully read: 3536 reading restraint 3537 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 124 and name HG2* )) ((resid 125 and name HA* )) 4.73 2.93 0.47 restraint successfully read: 3537 reading restraint 3538 SELRPN: 3 atoms have been selected out of 5529 SELRPN: 2 atoms have been selected out of 5529 NOE> assign ((resid 125 and name HA* )) ((resid 126 and name HN )) 2.89 1.09 0.29 restraint successfully read: 3538 reading restraint 3539 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 125 and name HA* )) ((resid 126 and name HG )) 4.68 2.88 0.47 restraint successfully read: 3539 reading restraint 3540 SELRPN: 2 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> end restraint successfully read: 3540 CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveHbond = "yes" ) then {* -- load only if present -- *} NEXTCD: condition evaluated as true CNSsolve> noe class hbond @@$hbn_rstrs end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/hr44_hbond.tbl opened. NOE> assign ((resid 14 and name O )) ((resid 18 and name HN )) 2.00 0.20 0.20 reading restraint 3541 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 14 and name O )) ((resid 18 and name N )) 3.00 1.20 0.30 restraint successfully read: 3541 reading restraint 3542 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name O )) ((resid 20 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3542 reading restraint 3543 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 16 and name O )) ((resid 20 and name N )) 3.00 1.20 0.30 restraint successfully read: 3543 reading restraint 3544 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name O )) ((resid 21 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3544 reading restraint 3545 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 17 and name O )) ((resid 21 and name N )) 3.00 1.20 0.30 restraint successfully read: 3545 reading restraint 3546 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name O )) ((resid 23 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3546 reading restraint 3547 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 19 and name O )) ((resid 23 and name N )) 3.00 1.20 0.30 restraint successfully read: 3547 reading restraint 3548 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name O )) ((resid 25 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3548 reading restraint 3549 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 22 and name O )) ((resid 25 and name N )) 3.00 1.20 0.30 restraint successfully read: 3549 reading restraint 3550 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name O )) ((resid 43 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3550 reading restraint 3551 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 39 and name O )) ((resid 43 and name N )) 3.00 1.20 0.30 restraint successfully read: 3551 reading restraint 3552 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name O )) ((resid 45 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3552 reading restraint 3553 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 41 and name O )) ((resid 45 and name N )) 3.00 1.20 0.30 restraint successfully read: 3553 reading restraint 3554 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name O )) ((resid 52 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3554 reading restraint 3555 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 48 and name O )) ((resid 52 and name N )) 3.00 1.20 0.30 restraint successfully read: 3555 reading restraint 3556 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name O )) ((resid 54 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3556 reading restraint 3557 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 50 and name O )) ((resid 54 and name N )) 3.00 1.20 0.30 restraint successfully read: 3557 reading restraint 3558 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name O )) ((resid 55 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3558 reading restraint 3559 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 51 and name O )) ((resid 55 and name N )) 3.00 1.20 0.30 restraint successfully read: 3559 reading restraint 3560 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name O )) ((resid 56 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3560 reading restraint 3561 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 52 and name O )) ((resid 56 and name N )) 3.00 1.20 0.30 restraint successfully read: 3561 reading restraint 3562 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name O )) ((resid 57 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3562 reading restraint 3563 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 53 and name O )) ((resid 57 and name N )) 3.00 1.20 0.30 restraint successfully read: 3563 reading restraint 3564 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name O )) ((resid 59 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3564 reading restraint 3565 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 55 and name O )) ((resid 59 and name N )) 3.00 1.20 0.30 restraint successfully read: 3565 reading restraint 3566 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name O )) ((resid 77 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3566 reading restraint 3567 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 73 and name O )) ((resid 77 and name N )) 3.00 1.20 0.30 restraint successfully read: 3567 reading restraint 3568 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name O )) ((resid 81 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3568 reading restraint 3569 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 77 and name O )) ((resid 81 and name N )) 3.00 1.20 0.30 restraint successfully read: 3569 reading restraint 3570 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 78 and name O )) ((resid 82 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3570 reading restraint 3571 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 78 and name O )) ((resid 82 and name N )) 3.00 1.20 0.30 restraint successfully read: 3571 reading restraint 3572 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name O )) ((resid 84 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3572 reading restraint 3573 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 80 and name O )) ((resid 84 and name N )) 3.00 1.20 0.30 restraint successfully read: 3573 reading restraint 3574 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name O )) ((resid 85 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3574 reading restraint 3575 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 81 and name O )) ((resid 85 and name N )) 3.00 1.20 0.30 restraint successfully read: 3575 reading restraint 3576 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name O )) ((resid 86 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3576 reading restraint 3577 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 82 and name O )) ((resid 86 and name N )) 3.00 1.20 0.30 restraint successfully read: 3577 reading restraint 3578 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 86 and name O )) ((resid 90 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3578 reading restraint 3579 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 86 and name O )) ((resid 90 and name N )) 3.00 1.20 0.30 restraint successfully read: 3579 reading restraint 3580 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name O )) ((resid 102 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3580 reading restraint 3581 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 98 and name O )) ((resid 102 and name N )) 3.00 1.20 0.30 restraint successfully read: 3581 reading restraint 3582 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name O )) ((resid 103 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3582 reading restraint 3583 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 99 and name O )) ((resid 103 and name N )) 3.00 1.20 0.30 restraint successfully read: 3583 reading restraint 3584 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name O )) ((resid 111 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3584 reading restraint 3585 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 107 and name O )) ((resid 111 and name N )) 3.00 1.20 0.30 restraint successfully read: 3585 reading restraint 3586 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name O )) ((resid 112 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3586 reading restraint 3587 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 108 and name O )) ((resid 112 and name N )) 3.00 1.20 0.30 restraint successfully read: 3587 reading restraint 3588 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name O )) ((resid 115 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3588 reading restraint 3589 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 111 and name O )) ((resid 115 and name N )) 3.00 1.20 0.30 restraint successfully read: 3589 reading restraint 3590 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name O )) ((resid 117 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3590 reading restraint 3591 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 113 and name O )) ((resid 117 and name N )) 3.00 1.20 0.30 restraint successfully read: 3591 reading restraint 3592 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name O )) ((resid 120 and name HN )) 2.00 0.20 0.20 restraint successfully read: 3592 reading restraint 3593 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> assign ((resid 116 and name O )) ((resid 120 and name N )) 3.00 1.20 0.30 restraint successfully read: 3593 reading restraint 3594 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 NOE> end restraint successfully read: 3594 CNSsolve> end if CNSsolve> CNSsolve> noe NOE> averaging * $Noeavg NOE> potential * soft NOE> scale * $xtimes NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE> msoexponent * 1 NOE> masymptote * -0.1 NOE> mrswitch * 1.0 NOE> avexpo hbond 20 NOE> end CNSsolve> CNSsolve> if ( $HaveDisu = "yes" ) then NEXTCD: condition evaluated as false CNSsolve> !SSBondsAsNoe {* -- Add SSbonds as noe restraints *** } CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveDih = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> restraints dihedral {* -- Read dihedral constraints -- *} DIHEDRAL> @@$dih_rstrs ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/hr44_dihe.tbl opened. DIHEDRAL>! DIHEDRAL>! ACO file produced by PDBStat DIHEDRAL>! Version: 5.1-Exp Compiled 2008-08-11 on (europa) DIHEDRAL>! DIHEDRAL> dihedral %DIHEDRAL-ERR: unrecognized command: dihedral ^^^^^^^^ DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 13 and name CA ) (resid 13 and name C ) 1.0 -64.65 21.95 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 13 and name C ) (resid 14 and name N ) 1.0 -35.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 14 and name CA ) (resid 14 and name C ) 1.0 -63.20 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 14 and name C ) (resid 15 and name N ) 1.0 -45.40 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 15 and name CA ) (resid 15 and name C ) 1.0 -61.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 15 and name C ) (resid 16 and name N ) 1.0 -44.75 21.15 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 16 and name CA ) (resid 16 and name C ) 1.0 -65.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 16 and name C ) (resid 17 and name N ) 1.0 -33.90 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 17 and name CA ) (resid 17 and name C ) 1.0 -67.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 17 and name C ) (resid 18 and name N ) 1.0 -37.70 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 18 and name CA ) (resid 18 and name C ) 1.0 -62.70 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 18 and name C ) (resid 19 and name N ) 1.0 -45.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 19 and name CA ) (resid 19 and name C ) 1.0 -62.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 19 and name C ) (resid 20 and name N ) 1.0 -39.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 20 and name CA ) (resid 20 and name C ) 1.0 -64.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 20 and name C ) (resid 21 and name N ) 1.0 -43.40 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 21 and name CA ) (resid 21 and name C ) 1.0 -61.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 21 and name C ) (resid 22 and name N ) 1.0 -36.40 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 22 and name CA ) (resid 22 and name C ) 1.0 -66.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 22 and name C ) (resid 23 and name N ) 1.0 -39.30 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 22 and name C ) (resid 23 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 23 and name CA ) (resid 23 and name C ) 1.0 -65.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 23 and name N ) (resid 23 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 23 and name C ) (resid 24 and name N ) 1.0 -38.90 21.20 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 23 and name C ) (resid 24 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 24 and name CA ) (resid 24 and name C ) 1.0 -90.05 20.65 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 24 and name N ) (resid 24 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 24 and name C ) (resid 25 and name N ) 1.0 -0.95 24.75 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 32 and name CA ) (resid 32 and name C ) 1.0 -124.20 70.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 32 and name C ) (resid 33 and name N ) 1.0 152.50 46.10 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 38 and name CA ) (resid 38 and name C ) 1.0 -64.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 38 and name C ) (resid 39 and name N ) 1.0 -40.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 39 and name CA ) (resid 39 and name C ) 1.0 -67.30 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 39 and name C ) (resid 40 and name N ) 1.0 -38.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 40 and name CA ) (resid 40 and name C ) 1.0 -62.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 40 and name C ) (resid 41 and name N ) 1.0 -42.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 41 and name CA ) (resid 41 and name C ) 1.0 -66.75 31.95 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 41 and name C ) (resid 42 and name N ) 1.0 -40.95 38.65 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 42 and name CA ) (resid 42 and name C ) 1.0 -64.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 42 and name C ) (resid 43 and name N ) 1.0 -44.20 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 43 and name CA ) (resid 43 and name C ) 1.0 -62.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 43 and name C ) (resid 44 and name N ) 1.0 -40.40 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 44 and name CA ) (resid 44 and name C ) 1.0 -65.70 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 44 and name C ) (resid 45 and name N ) 1.0 -33.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 45 and name CA ) (resid 45 and name C ) 1.0 -94.15 26.85 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 45 and name C ) (resid 46 and name N ) 1.0 -13.25 32.15 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 48 and name C ) (resid 49 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 49 and name CA ) (resid 49 and name C ) 1.0 -65.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 49 and name N ) (resid 49 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 49 and name C ) (resid 50 and name N ) 1.0 -42.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 49 and name C ) (resid 50 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 50 and name CA ) (resid 50 and name C ) 1.0 -64.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 50 and name N ) (resid 50 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 50 and name C ) (resid 51 and name N ) 1.0 -40.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 50 and name C ) (resid 51 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 51 and name CA ) (resid 51 and name C ) 1.0 -64.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 51 and name N ) (resid 51 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 51 and name C ) (resid 52 and name N ) 1.0 -37.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 51 and name C ) (resid 52 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 52 and name CA ) (resid 52 and name C ) 1.0 -62.90 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 52 and name N ) (resid 52 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 52 and name C ) (resid 53 and name N ) 1.0 -42.20 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 52 and name C ) (resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 53 and name CA ) (resid 53 and name C ) 1.0 -60.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 53 and name N ) (resid 53 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 53 and name C ) (resid 54 and name N ) 1.0 -45.40 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 54 and name CA ) (resid 54 and name C ) 1.0 -65.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 54 and name C ) (resid 55 and name N ) 1.0 -41.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 55 and name CA ) (resid 55 and name C ) 1.0 -62.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 55 and name C ) (resid 56 and name N ) 1.0 -32.50 26.90 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 56 and name CA ) (resid 56 and name C ) 1.0 -71.60 23.60 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 56 and name C ) (resid 57 and name N ) 1.0 -27.50 26.50 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 57 and name CA ) (resid 57 and name C ) 1.0 -75.85 40.25 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 57 and name C ) (resid 58 and name N ) 1.0 -34.95 32.75 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 58 and name CA ) (resid 58 and name C ) 1.0 -85.85 35.15 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 58 and name C ) (resid 59 and name N ) 1.0 -21.05 43.35 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 73 and name CA ) (resid 73 and name C ) 1.0 -60.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 73 and name C ) (resid 74 and name N ) 1.0 -42.70 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 73 and name C ) (resid 74 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 74 and name CA ) (resid 74 and name C ) 1.0 -63.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 74 and name N ) (resid 74 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 74 and name C ) (resid 75 and name N ) 1.0 -37.90 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 74 and name C ) (resid 75 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 75 and name CA ) (resid 75 and name C ) 1.0 -65.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 75 and name N ) (resid 75 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 75 and name C ) (resid 76 and name N ) 1.0 -43.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 75 and name C ) (resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 76 and name CA ) (resid 76 and name C ) 1.0 -62.40 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 76 and name N ) (resid 76 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 76 and name C ) (resid 77 and name N ) 1.0 -38.70 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 77 and name CA ) (resid 77 and name C ) 1.0 -63.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 77 and name C ) (resid 78 and name N ) 1.0 -35.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 78 and name CA ) (resid 78 and name C ) 1.0 -66.30 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 78 and name C ) (resid 79 and name N ) 1.0 -38.00 26.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 79 and name CA ) (resid 79 and name C ) 1.0 -66.30 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 79 and name C ) (resid 80 and name N ) 1.0 -39.90 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 80 and name CA ) (resid 80 and name C ) 1.0 -63.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 80 and name C ) (resid 81 and name N ) 1.0 -47.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 81 and name CA ) (resid 81 and name C ) 1.0 -63.70 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 81 and name C ) (resid 82 and name N ) 1.0 -36.70 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 82 and name CA ) (resid 82 and name C ) 1.0 -68.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 82 and name C ) (resid 83 and name N ) 1.0 -41.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 83 and name CA ) (resid 83 and name C ) 1.0 -67.50 30.70 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 83 and name C ) (resid 84 and name N ) 1.0 -38.10 36.30 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 83 and name C ) (resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 84 and name CA ) (resid 84 and name C ) 1.0 -62.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 84 and name N ) (resid 84 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 84 and name C ) (resid 85 and name N ) 1.0 -38.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 84 and name C ) (resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 85 and name CA ) (resid 85 and name C ) 1.0 -63.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 85 and name N ) (resid 85 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 85 and name C ) (resid 86 and name N ) 1.0 -41.30 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 85 and name C ) (resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 86 and name CA ) (resid 86 and name C ) 1.0 -62.40 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 86 and name N ) (resid 86 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 86 and name C ) (resid 87 and name N ) 1.0 -43.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 87 and name CA ) (resid 87 and name C ) 1.0 -59.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 87 and name C ) (resid 88 and name N ) 1.0 -45.30 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 88 and name CA ) (resid 88 and name C ) 1.0 -67.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 88 and name C ) (resid 89 and name N ) 1.0 -21.05 30.65 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 89 and name CA ) (resid 89 and name C ) 1.0 -72.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 89 and name C ) (resid 90 and name N ) 1.0 -32.60 34.40 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 90 and name CA ) (resid 90 and name C ) 1.0 -74.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 90 and name C ) (resid 91 and name N ) 1.0 -28.45 35.85 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 91 and name CA ) (resid 91 and name C ) 1.0 -89.40 31.90 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 91 and name C ) (resid 92 and name N ) 1.0 -5.55 30.95 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 96 and name CA ) (resid 96 and name C ) 1.0 -125.15 52.25 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 96 and name C ) (resid 97 and name N ) 1.0 153.55 25.35 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 98 and name CA ) (resid 98 and name C ) 1.0 -54.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 98 and name C ) (resid 99 and name N ) 1.0 -45.30 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 99 and name CA ) (resid 99 and name C ) 1.0 -60.20 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 99 and name C ) (resid 100 and name N ) 1.0 -43.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 99 and name C ) (resid 100 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 100 and name CA ) (resid 100 and name C ) 1.0 -62.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 100 and name N ) (resid 100 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 100 and name C ) (resid 101 and name N ) 1.0 -38.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 100 and name C ) (resid 101 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 101 and name CA ) (resid 101 and name C ) 1.0 -68.85 20.65 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 101 and name N ) (resid 101 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 101 and name C ) (resid 102 and name N ) 1.0 -29.00 22.30 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 101 and name C ) (resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 102 and name CA ) (resid 102 and name C ) 1.0 -63.40 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 102 and name N ) (resid 102 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 102 and name C ) (resid 103 and name N ) 1.0 -37.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 103 and name CA ) (resid 103 and name C ) 1.0 -88.90 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 103 and name C ) (resid 104 and name N ) 1.0 1.60 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 107 and name CA ) (resid 107 and name C ) 1.0 -63.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 107 and name C ) (resid 108 and name N ) 1.0 -42.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 107 and name C ) (resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 108 and name CA ) (resid 108 and name C ) 1.0 -62.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 108 and name N ) (resid 108 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 108 and name C ) (resid 109 and name N ) 1.0 -41.20 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 108 and name C ) (resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 109 and name CA ) (resid 109 and name C ) 1.0 -64.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 109 and name N ) (resid 109 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 109 and name C ) (resid 110 and name N ) 1.0 -40.30 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 110 and name CA ) (resid 110 and name C ) 1.0 -64.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 110 and name C ) (resid 111 and name N ) 1.0 -43.20 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 111 and name CA ) (resid 111 and name C ) 1.0 -61.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 111 and name C ) (resid 112 and name N ) 1.0 -48.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 112 and name CA ) (resid 112 and name C ) 1.0 -63.30 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 112 and name C ) (resid 113 and name N ) 1.0 -40.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 113 and name CA ) (resid 113 and name C ) 1.0 -66.30 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 113 and name C ) (resid 114 and name N ) 1.0 -42.40 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 114 and name CA ) (resid 114 and name C ) 1.0 -66.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 114 and name C ) (resid 115 and name N ) 1.0 -38.20 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 115 and name CA ) (resid 115 and name C ) 1.0 -66.20 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 115 and name C ) (resid 116 and name N ) 1.0 -41.70 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 116 and name CA ) (resid 116 and name C ) 1.0 -62.90 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 116 and name C ) (resid 117 and name N ) 1.0 -41.20 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 117 and name CA ) (resid 117 and name C ) 1.0 -63.25 22.45 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 117 and name C ) (resid 118 and name N ) 1.0 -39.50 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 118 and name CA ) (resid 118 and name C ) 1.0 -61.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 118 and name C ) (resid 119 and name N ) 1.0 -40.80 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 119 and name CA ) (resid 119 and name C ) 1.0 -63.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 119 and name C ) (resid 120 and name N ) 1.0 -42.30 22.20 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 120 and name CA ) (resid 120 and name C ) 1.0 -66.25 22.75 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 120 and name C ) (resid 121 and name N ) 1.0 -34.80 23.70 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 121 and name CA ) (resid 121 and name C ) 1.0 -78.20 21.80 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 121 and name C ) (resid 122 and name N ) 1.0 -36.70 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 122 and name CA ) (resid 122 and name C ) 1.0 -71.00 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 122 and name C ) (resid 123 and name N ) 1.0 -33.10 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 123 and name CA ) (resid 123 and name C ) 1.0 -68.20 20.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 123 and name C ) (resid 124 and name N ) 1.0 -33.55 24.35 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 124 and name CA ) (resid 124 and name C ) 1.0 -95.05 47.55 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 SELRPN> (resid 124 and name C ) (resid 125 and name N ) 1.0 -3.20 34.00 2 SELRPN: 1 atoms have been selected out of 5529 SELRPN: 1 atoms have been selected out of 5529 DIHEDRAL> end CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve> !!!Values taken from run.cns CNSsolve> evaluate ($k_unamb= 50 ) EVALUATE: symbol $K_UNAMB set to 50.0000 (real) CNSsolve> evaluate ($k_amb= 50 ) EVALUATE: symbol $K_AMB set to 50.0000 (real) CNSsolve> evaluate ($k_hbond= 50 ) EVALUATE: symbol $K_HBOND set to 50.0000 (real) CNSsolve> CNSsolve> {* -- evaluate scales values -- *} CNSsolve> evaluate ($scalambi = 50 * $xtimes) EVALUATE: symbol $SCALAMBI set to 50.0000 (real) CNSsolve> evaluate ($scaldist = 50 * $xtimes) EVALUATE: symbol $SCALDIST set to 50.0000 (real) CNSsolve> evaluate ($scalhbnd = 100 * $xtimes) EVALUATE: symbol $SCALHBND set to 100.000 (real) CNSsolve> evaluate ($scaldihd = 200 * $xtimes) EVALUATE: symbol $SCALDIHD set to 200.000 (real) CNSsolve> CNSsolve> if ( $HaveNoe = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> noe {* -- scale and configure NOE term -- *} NOE> rswitch ambi 0.5 NOE> rswitch dist 0.5 NOE> mrswitch ambi 0.5 NOE> mrswitch dist 0.5 NOE> asym ambi 0.1 NOE> asym dist 0.1 NOE> masym ambi -0.1 NOE> masym dist -0.1 NOE> scale ambi $scalambi NOE> scale dist $scaldist NOE> end CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveHbond = "yes" ) then {* -- scale and configure for HBONS -- *} NEXTCD: condition evaluated as true CNSsolve> noe NOE> rswitch hbon 0.5 NOE> mrswitch hbon 0.5 NOE> asym hbon 0.1 NOE> masym hbon -0.1 NOE> scale hbond $scalhbnd NOE> end CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveDih = "yes" ) then NEXTCD: condition evaluated as true CNSsolve> restraints dihedral {* -- scale dihedral term -- *} DIHEDRAL> scale=$scaldihd DIHEDRAL> end CNSsolve> end if CNSsolve> CNSsolve> ! since we do not use SHAKe, increase the water bond angle energy constant CNSsolve> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3549 atoms have been selected out of 5529 SELRPN: 3549 atoms have been selected out of 5529 SELRPN: 3549 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> CNSsolve> ! reduce improper and angle force constant for some atoms CNSsolve> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) CNSsolve> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) CNSsolve> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> CNSsolve> ! fix the protein for initial minimization CNSsolve> fix sele = (not resn tip3) end SELRPN: 1980 atoms have been selected out of 5529 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10647 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9651 exclusions and 5057 interactions(1-4) NBONDS: found 555385 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7750.924 grad(E)=10.348 E(BOND)=16.443 E(ANGL)=14.175 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=731.795 E(ELEC)=-9257.506 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7839.707 grad(E)=8.703 E(BOND)=21.034 E(ANGL)=20.794 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=723.366 E(ELEC)=-9349.069 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7974.770 grad(E)=7.921 E(BOND)=109.048 E(ANGL)=145.413 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=695.371 E(ELEC)=-9668.771 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8138.065 grad(E)=6.310 E(BOND)=232.920 E(ANGL)=69.391 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=674.299 E(ELEC)=-9858.844 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8207.556 grad(E)=6.768 E(BOND)=460.206 E(ANGL)=23.306 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=651.461 E(ELEC)=-10086.697 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8427.138 grad(E)=6.188 E(BOND)=499.412 E(ANGL)=25.886 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=653.606 E(ELEC)=-10350.210 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8571.198 grad(E)=8.517 E(BOND)=791.651 E(ANGL)=46.143 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=671.373 E(ELEC)=-10824.533 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8937.964 grad(E)=11.440 E(BOND)=652.352 E(ANGL)=99.176 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=717.471 E(ELEC)=-11151.131 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8937.968 grad(E)=11.472 E(BOND)=652.323 E(ANGL)=100.014 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=717.732 E(ELEC)=-11152.205 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9325.409 grad(E)=9.198 E(BOND)=625.558 E(ANGL)=94.230 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=770.570 E(ELEC)=-11559.935 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9326.615 grad(E)=8.859 E(BOND)=620.124 E(ANGL)=82.190 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=766.200 E(ELEC)=-11539.296 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9467.987 grad(E)=7.284 E(BOND)=388.125 E(ANGL)=61.289 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=757.712 E(ELEC)=-11419.282 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9475.736 grad(E)=6.250 E(BOND)=419.569 E(ANGL)=43.285 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=758.937 E(ELEC)=-11441.696 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9540.657 grad(E)=5.496 E(BOND)=336.676 E(ANGL)=26.932 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=755.463 E(ELEC)=-11403.896 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9559.838 grad(E)=6.112 E(BOND)=282.184 E(ANGL)=30.433 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=752.783 E(ELEC)=-11369.406 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9616.628 grad(E)=6.687 E(BOND)=216.061 E(ANGL)=113.368 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=735.801 E(ELEC)=-11426.026 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9620.524 grad(E)=6.001 E(BOND)=226.542 E(ANGL)=84.438 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=738.916 E(ELEC)=-11414.588 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9711.366 grad(E)=5.740 E(BOND)=181.037 E(ANGL)=80.931 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=731.322 E(ELEC)=-11448.824 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9811.100 grad(E)=7.382 E(BOND)=173.795 E(ANGL)=84.369 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=723.961 E(ELEC)=-11537.393 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10031.244 grad(E)=7.811 E(BOND)=310.679 E(ANGL)=59.920 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=697.328 E(ELEC)=-11843.338 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10036.064 grad(E)=8.431 E(BOND)=350.565 E(ANGL)=69.869 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=696.074 E(ELEC)=-11896.740 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- NBONDS: found 555623 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10089.449 grad(E)=8.768 E(BOND)=686.986 E(ANGL)=92.514 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=669.647 E(ELEC)=-12282.764 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10163.949 grad(E)=5.639 E(BOND)=499.373 E(ANGL)=31.070 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=677.522 E(ELEC)=-12116.082 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10203.734 grad(E)=5.262 E(BOND)=445.689 E(ANGL)=29.155 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=674.622 E(ELEC)=-12097.368 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10229.444 grad(E)=5.837 E(BOND)=388.290 E(ANGL)=34.196 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=670.313 E(ELEC)=-12066.411 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10276.683 grad(E)=6.960 E(BOND)=337.531 E(ANGL)=78.492 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=678.655 E(ELEC)=-12115.529 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10281.341 grad(E)=6.112 E(BOND)=345.925 E(ANGL)=56.492 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=676.374 E(ELEC)=-12104.300 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10353.637 grad(E)=6.235 E(BOND)=315.260 E(ANGL)=71.922 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=698.658 E(ELEC)=-12183.645 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10365.395 grad(E)=7.058 E(BOND)=315.477 E(ANGL)=93.652 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=716.883 E(ELEC)=-12235.576 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10433.187 grad(E)=5.946 E(BOND)=283.244 E(ANGL)=42.619 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=740.321 E(ELEC)=-12243.539 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10434.984 grad(E)=5.572 E(BOND)=285.751 E(ANGL)=40.726 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=736.780 E(ELEC)=-12242.409 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10475.764 grad(E)=5.294 E(BOND)=291.449 E(ANGL)=35.789 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=740.053 E(ELEC)=-12287.223 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-10533.442 grad(E)=6.388 E(BOND)=352.779 E(ANGL)=48.567 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=753.927 E(ELEC)=-12432.882 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-10564.578 grad(E)=8.490 E(BOND)=516.244 E(ANGL)=114.738 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=779.308 E(ELEC)=-12719.037 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-10593.811 grad(E)=6.266 E(BOND)=438.083 E(ANGL)=61.254 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=767.737 E(ELEC)=-12605.054 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10673.316 grad(E)=5.842 E(BOND)=401.018 E(ANGL)=49.709 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=784.286 E(ELEC)=-12652.498 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10694.721 grad(E)=7.038 E(BOND)=387.284 E(ANGL)=64.736 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=800.185 E(ELEC)=-12691.094 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- NBONDS: found 556058 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-10779.014 grad(E)=6.860 E(BOND)=424.883 E(ANGL)=78.406 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=858.792 E(ELEC)=-12885.264 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-10785.505 grad(E)=6.182 E(BOND)=407.798 E(ANGL)=63.476 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=845.335 E(ELEC)=-12846.283 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-10831.992 grad(E)=5.543 E(BOND)=354.193 E(ANGL)=42.657 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=854.626 E(ELEC)=-12827.637 | | E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> ! release protein and restrain harmonically CNSsolve> fix sele = (not all) end SELRPN: 0 atoms have been selected out of 5529 CNSsolve> do (refx=x) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refy=y) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refz=z) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2170 atoms have been selected out of 5529 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16587 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9651 exclusions and 5057 interactions(1-4) NBONDS: found 556076 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10831.992 grad(E)=5.543 E(BOND)=354.193 E(ANGL)=42.657 | | E(DIHE)=738.002 E(IMPR)=0.187 E(VDW )=854.626 E(ELEC)=-12827.637 | | E(HARM)=0.000 E(CDIH)=0.002 E(NOE )=5.977 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10841.680 grad(E)=5.203 E(BOND)=351.275 E(ANGL)=41.509 | | E(DIHE)=737.764 E(IMPR)=0.186 E(VDW )=852.837 E(ELEC)=-12831.143 | | E(HARM)=0.001 E(CDIH)=0.002 E(NOE )=5.889 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-10900.751 grad(E)=3.263 E(BOND)=344.064 E(ANGL)=39.720 | | E(DIHE)=735.645 E(IMPR)=0.208 E(VDW )=837.043 E(ELEC)=-12862.701 | | E(HARM)=0.136 E(CDIH)=0.007 E(NOE )=5.128 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-10912.010 grad(E)=4.024 E(BOND)=358.309 E(ANGL)=47.095 | | E(DIHE)=734.257 E(IMPR)=0.253 E(VDW )=826.813 E(ELEC)=-12883.754 | | E(HARM)=0.348 E(CDIH)=0.014 E(NOE )=4.655 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-10985.096 grad(E)=3.261 E(BOND)=341.909 E(ANGL)=49.462 | | E(DIHE)=731.341 E(IMPR)=0.634 E(VDW )=801.681 E(ELEC)=-12914.545 | | E(HARM)=0.938 E(CDIH)=0.063 E(NOE )=3.421 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0009 ----------------------- | Etotal =-11070.069 grad(E)=5.226 E(BOND)=377.605 E(ANGL)=78.183 | | E(DIHE)=723.778 E(IMPR)=3.508 E(VDW )=738.999 E(ELEC)=-12999.207 | | E(HARM)=5.163 E(CDIH)=0.692 E(NOE )=1.211 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-11194.198 grad(E)=6.510 E(BOND)=393.412 E(ANGL)=147.554 | | E(DIHE)=713.586 E(IMPR)=13.983 E(VDW )=662.455 E(ELEC)=-13144.416 | | E(HARM)=18.141 E(CDIH)=0.503 E(NOE )=0.585 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-11200.216 grad(E)=5.277 E(BOND)=371.243 E(ANGL)=129.833 | | E(DIHE)=715.227 E(IMPR)=11.609 E(VDW )=674.461 E(ELEC)=-13118.851 | | E(HARM)=15.145 E(CDIH)=0.510 E(NOE )=0.608 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11322.332 grad(E)=4.630 E(BOND)=347.589 E(ANGL)=212.915 | | E(DIHE)=706.514 E(IMPR)=25.813 E(VDW )=628.239 E(ELEC)=-13277.443 | | E(HARM)=32.856 E(CDIH)=0.661 E(NOE )=0.526 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11322.871 grad(E)=4.334 E(BOND)=343.642 E(ANGL)=205.957 | | E(DIHE)=707.005 E(IMPR)=24.769 E(VDW )=630.673 E(ELEC)=-13267.610 | | E(HARM)=31.517 E(CDIH)=0.646 E(NOE )=0.529 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11399.346 grad(E)=3.769 E(BOND)=355.089 E(ANGL)=251.059 | | E(DIHE)=701.869 E(IMPR)=35.045 E(VDW )=602.857 E(ELEC)=-13391.687 | | E(HARM)=45.812 E(CDIH)=0.105 E(NOE )=0.506 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11399.727 grad(E)=3.513 E(BOND)=350.342 E(ANGL)=247.061 | | E(DIHE)=702.195 E(IMPR)=34.312 E(VDW )=604.512 E(ELEC)=-13383.542 | | E(HARM)=44.764 E(CDIH)=0.124 E(NOE )=0.506 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-11457.740 grad(E)=2.959 E(BOND)=371.900 E(ANGL)=257.233 | | E(DIHE)=699.558 E(IMPR)=38.968 E(VDW )=585.286 E(ELEC)=-13464.633 | | E(HARM)=53.383 E(CDIH)=0.056 E(NOE )=0.509 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-11459.163 grad(E)=3.435 E(BOND)=383.122 E(ANGL)=260.574 | | E(DIHE)=699.088 E(IMPR)=39.875 E(VDW )=581.988 E(ELEC)=-13479.492 | | E(HARM)=55.116 E(CDIH)=0.056 E(NOE )=0.510 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-11513.668 grad(E)=3.543 E(BOND)=423.463 E(ANGL)=265.068 | | E(DIHE)=696.173 E(IMPR)=43.179 E(VDW )=561.452 E(ELEC)=-13569.045 | | E(HARM)=65.512 E(CDIH)=0.005 E(NOE )=0.525 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11513.755 grad(E)=3.406 E(BOND)=420.205 E(ANGL)=264.527 | | E(DIHE)=696.275 E(IMPR)=43.040 E(VDW )=562.191 E(ELEC)=-13565.591 | | E(HARM)=65.071 E(CDIH)=0.005 E(NOE )=0.522 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-11583.687 grad(E)=3.106 E(BOND)=426.297 E(ANGL)=250.644 | | E(DIHE)=694.520 E(IMPR)=44.095 E(VDW )=545.088 E(ELEC)=-13620.177 | | E(HARM)=75.169 E(CDIH)=0.062 E(NOE )=0.615 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-11590.980 grad(E)=4.193 E(BOND)=443.578 E(ANGL)=251.319 | | E(DIHE)=694.129 E(IMPR)=44.801 E(VDW )=538.430 E(ELEC)=-13644.392 | | E(HARM)=80.348 E(CDIH)=0.113 E(NOE )=0.694 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-11669.327 grad(E)=3.449 E(BOND)=407.264 E(ANGL)=249.109 | | E(DIHE)=695.099 E(IMPR)=45.639 E(VDW )=526.878 E(ELEC)=-13692.165 | | E(HARM)=97.912 E(CDIH)=0.100 E(NOE )=0.837 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11669.342 grad(E)=3.495 E(BOND)=407.446 E(ANGL)=249.358 | | E(DIHE)=695.129 E(IMPR)=45.662 E(VDW )=526.762 E(ELEC)=-13692.830 | | E(HARM)=98.191 E(CDIH)=0.100 E(NOE )=0.840 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-11719.757 grad(E)=3.348 E(BOND)=372.932 E(ANGL)=248.606 | | E(DIHE)=695.011 E(IMPR)=45.100 E(VDW )=519.397 E(ELEC)=-13713.236 | | E(HARM)=111.540 E(CDIH)=0.102 E(NOE )=0.791 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11719.953 grad(E)=3.152 E(BOND)=372.485 E(ANGL)=248.172 | | E(DIHE)=695.012 E(IMPR)=45.110 E(VDW )=519.730 E(ELEC)=-13712.044 | | E(HARM)=110.689 E(CDIH)=0.098 E(NOE )=0.793 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11767.617 grad(E)=2.807 E(BOND)=355.551 E(ANGL)=236.878 | | E(DIHE)=693.131 E(IMPR)=43.771 E(VDW )=514.665 E(ELEC)=-13733.272 | | E(HARM)=121.016 E(CDIH)=0.018 E(NOE )=0.625 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11769.006 grad(E)=3.292 E(BOND)=358.178 E(ANGL)=236.195 | | E(DIHE)=692.771 E(IMPR)=43.569 E(VDW )=513.915 E(ELEC)=-13737.550 | | E(HARM)=123.304 E(CDIH)=0.014 E(NOE )=0.598 | ------------------------------------------------------------------------------- NBONDS: found 556301 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11819.707 grad(E)=3.123 E(BOND)=364.072 E(ANGL)=223.596 | | E(DIHE)=689.525 E(IMPR)=41.607 E(VDW )=511.218 E(ELEC)=-13786.860 | | E(HARM)=136.590 E(CDIH)=0.107 E(NOE )=0.437 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11819.758 grad(E)=3.219 E(BOND)=365.344 E(ANGL)=223.576 | | E(DIHE)=689.433 E(IMPR)=41.560 E(VDW )=511.186 E(ELEC)=-13788.471 | | E(HARM)=137.068 E(CDIH)=0.112 E(NOE )=0.434 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11868.762 grad(E)=2.936 E(BOND)=377.564 E(ANGL)=220.056 | | E(DIHE)=685.647 E(IMPR)=39.947 E(VDW )=509.899 E(ELEC)=-13853.402 | | E(HARM)=151.059 E(CDIH)=0.055 E(NOE )=0.413 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11868.773 grad(E)=2.977 E(BOND)=378.222 E(ANGL)=220.180 | | E(DIHE)=685.599 E(IMPR)=39.931 E(VDW )=509.905 E(ELEC)=-13854.364 | | E(HARM)=151.287 E(CDIH)=0.055 E(NOE )=0.413 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11901.134 grad(E)=3.203 E(BOND)=400.428 E(ANGL)=221.336 | | E(DIHE)=682.007 E(IMPR)=38.480 E(VDW )=512.983 E(ELEC)=-13920.721 | | E(HARM)=163.826 E(CDIH)=0.092 E(NOE )=0.434 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-11902.778 grad(E)=2.601 E(BOND)=390.876 E(ANGL)=219.655 | | E(DIHE)=682.616 E(IMPR)=38.678 E(VDW )=512.239 E(ELEC)=-13908.750 | | E(HARM)=161.404 E(CDIH)=0.076 E(NOE )=0.429 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11932.653 grad(E)=2.322 E(BOND)=398.338 E(ANGL)=218.616 | | E(DIHE)=680.288 E(IMPR)=37.558 E(VDW )=517.416 E(ELEC)=-13954.048 | | E(HARM)=168.619 E(CDIH)=0.100 E(NOE )=0.459 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11933.593 grad(E)=2.723 E(BOND)=404.109 E(ANGL)=219.279 | | E(DIHE)=679.817 E(IMPR)=37.368 E(VDW )=518.636 E(ELEC)=-13963.654 | | E(HARM)=170.264 E(CDIH)=0.117 E(NOE )=0.470 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-11973.786 grad(E)=2.440 E(BOND)=398.472 E(ANGL)=217.213 | | E(DIHE)=676.646 E(IMPR)=36.354 E(VDW )=524.598 E(ELEC)=-14006.906 | | E(HARM)=179.156 E(CDIH)=0.108 E(NOE )=0.574 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-11977.900 grad(E)=3.241 E(BOND)=405.208 E(ANGL)=219.402 | | E(DIHE)=675.362 E(IMPR)=36.100 E(VDW )=527.709 E(ELEC)=-14025.944 | | E(HARM)=183.513 E(CDIH)=0.107 E(NOE )=0.642 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12026.722 grad(E)=2.774 E(BOND)=389.479 E(ANGL)=219.526 | | E(DIHE)=671.567 E(IMPR)=36.053 E(VDW )=538.491 E(ELEC)=-14081.367 | | E(HARM)=198.674 E(CDIH)=0.095 E(NOE )=0.760 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12027.234 grad(E)=3.051 E(BOND)=390.936 E(ANGL)=220.816 | | E(DIHE)=671.185 E(IMPR)=36.122 E(VDW )=539.937 E(ELEC)=-14087.702 | | E(HARM)=200.596 E(CDIH)=0.095 E(NOE )=0.779 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12062.113 grad(E)=3.152 E(BOND)=389.593 E(ANGL)=224.817 | | E(DIHE)=668.879 E(IMPR)=37.035 E(VDW )=553.505 E(ELEC)=-14154.228 | | E(HARM)=217.574 E(CDIH)=0.051 E(NOE )=0.661 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12063.462 grad(E)=2.629 E(BOND)=384.621 E(ANGL)=222.898 | | E(DIHE)=669.224 E(IMPR)=36.823 E(VDW )=551.064 E(ELEC)=-14143.414 | | E(HARM)=214.611 E(CDIH)=0.037 E(NOE )=0.673 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12094.608 grad(E)=2.251 E(BOND)=377.832 E(ANGL)=218.959 | | E(DIHE)=667.534 E(IMPR)=37.197 E(VDW )=558.483 E(ELEC)=-14180.152 | | E(HARM)=224.873 E(CDIH)=0.063 E(NOE )=0.603 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12095.876 grad(E)=2.669 E(BOND)=380.908 E(ANGL)=219.197 | | E(DIHE)=667.137 E(IMPR)=37.333 E(VDW )=560.526 E(ELEC)=-14189.262 | | E(HARM)=227.599 E(CDIH)=0.077 E(NOE )=0.608 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refy=y) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refz=z) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16587 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12323.476 grad(E)=2.765 E(BOND)=380.908 E(ANGL)=219.197 | | E(DIHE)=667.137 E(IMPR)=37.333 E(VDW )=560.526 E(ELEC)=-14189.262 | | E(HARM)=0.000 E(CDIH)=0.077 E(NOE )=0.608 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12332.243 grad(E)=2.147 E(BOND)=377.527 E(ANGL)=217.567 | | E(DIHE)=666.950 E(IMPR)=37.383 E(VDW )=560.077 E(ELEC)=-14192.424 | | E(HARM)=0.006 E(CDIH)=0.066 E(NOE )=0.605 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12343.750 grad(E)=2.117 E(BOND)=380.088 E(ANGL)=214.770 | | E(DIHE)=666.400 E(IMPR)=37.556 E(VDW )=558.792 E(ELEC)=-14202.086 | | E(HARM)=0.091 E(CDIH)=0.038 E(NOE )=0.601 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12362.230 grad(E)=1.612 E(BOND)=381.926 E(ANGL)=211.866 | | E(DIHE)=665.835 E(IMPR)=38.107 E(VDW )=556.868 E(ELEC)=-14217.670 | | E(HARM)=0.242 E(CDIH)=0.017 E(NOE )=0.580 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12370.384 grad(E)=2.478 E(BOND)=395.140 E(ANGL)=211.262 | | E(DIHE)=665.241 E(IMPR)=38.926 E(VDW )=554.783 E(ELEC)=-14236.993 | | E(HARM)=0.626 E(CDIH)=0.062 E(NOE )=0.569 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12401.384 grad(E)=2.169 E(BOND)=400.672 E(ANGL)=219.349 | | E(DIHE)=664.523 E(IMPR)=41.604 E(VDW )=550.703 E(ELEC)=-14280.794 | | E(HARM)=1.976 E(CDIH)=0.102 E(NOE )=0.482 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12402.238 grad(E)=2.548 E(BOND)=404.939 E(ANGL)=222.528 | | E(DIHE)=664.438 E(IMPR)=42.218 E(VDW )=550.073 E(ELEC)=-14289.375 | | E(HARM)=2.355 E(CDIH)=0.116 E(NOE )=0.470 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12430.032 grad(E)=2.413 E(BOND)=410.744 E(ANGL)=248.004 | | E(DIHE)=663.090 E(IMPR)=47.140 E(VDW )=546.685 E(ELEC)=-14351.977 | | E(HARM)=5.641 E(CDIH)=0.303 E(NOE )=0.336 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12430.500 grad(E)=2.121 E(BOND)=407.853 E(ANGL)=244.028 | | E(DIHE)=663.222 E(IMPR)=46.518 E(VDW )=546.945 E(ELEC)=-14344.846 | | E(HARM)=5.176 E(CDIH)=0.255 E(NOE )=0.349 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12451.979 grad(E)=1.862 E(BOND)=403.455 E(ANGL)=261.034 | | E(DIHE)=661.943 E(IMPR)=50.259 E(VDW )=547.656 E(ELEC)=-14384.558 | | E(HARM)=7.850 E(CDIH)=0.103 E(NOE )=0.279 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12452.187 grad(E)=2.051 E(BOND)=404.567 E(ANGL)=263.280 | | E(DIHE)=661.807 E(IMPR)=50.690 E(VDW )=547.791 E(ELEC)=-14388.873 | | E(HARM)=8.188 E(CDIH)=0.091 E(NOE )=0.273 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12473.791 grad(E)=2.104 E(BOND)=397.187 E(ANGL)=279.321 | | E(DIHE)=660.331 E(IMPR)=54.544 E(VDW )=550.687 E(ELEC)=-14427.927 | | E(HARM)=11.771 E(CDIH)=0.063 E(NOE )=0.231 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12473.886 grad(E)=2.249 E(BOND)=397.735 E(ANGL)=280.730 | | E(DIHE)=660.233 E(IMPR)=54.831 E(VDW )=550.931 E(ELEC)=-14430.701 | | E(HARM)=12.064 E(CDIH)=0.063 E(NOE )=0.229 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12498.529 grad(E)=1.923 E(BOND)=391.423 E(ANGL)=296.727 | | E(DIHE)=658.141 E(IMPR)=58.675 E(VDW )=554.857 E(ELEC)=-14475.684 | | E(HARM)=17.081 E(CDIH)=0.011 E(NOE )=0.239 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12498.997 grad(E)=2.198 E(BOND)=392.624 E(ANGL)=300.201 | | E(DIHE)=657.857 E(IMPR)=59.316 E(VDW )=555.586 E(ELEC)=-14482.839 | | E(HARM)=18.003 E(CDIH)=0.013 E(NOE )=0.243 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12524.007 grad(E)=2.196 E(BOND)=398.624 E(ANGL)=315.592 | | E(DIHE)=655.794 E(IMPR)=63.153 E(VDW )=559.487 E(ELEC)=-14542.082 | | E(HARM)=25.116 E(CDIH)=0.000 E(NOE )=0.310 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12524.049 grad(E)=2.287 E(BOND)=399.556 E(ANGL)=316.510 | | E(DIHE)=655.722 E(IMPR)=63.324 E(VDW )=559.680 E(ELEC)=-14544.611 | | E(HARM)=25.459 E(CDIH)=0.000 E(NOE )=0.313 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12548.354 grad(E)=2.252 E(BOND)=414.638 E(ANGL)=327.796 | | E(DIHE)=654.212 E(IMPR)=66.404 E(VDW )=563.612 E(ELEC)=-14609.820 | | E(HARM)=34.342 E(CDIH)=0.052 E(NOE )=0.408 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12548.378 grad(E)=2.184 E(BOND)=413.610 E(ANGL)=327.330 | | E(DIHE)=654.252 E(IMPR)=66.307 E(VDW )=563.478 E(ELEC)=-14607.854 | | E(HARM)=34.046 E(CDIH)=0.049 E(NOE )=0.405 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12577.100 grad(E)=2.245 E(BOND)=425.190 E(ANGL)=327.561 | | E(DIHE)=652.411 E(IMPR)=67.850 E(VDW )=566.382 E(ELEC)=-14660.181 | | E(HARM)=43.028 E(CDIH)=0.161 E(NOE )=0.499 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-12579.845 grad(E)=3.051 E(BOND)=437.155 E(ANGL)=329.178 | | E(DIHE)=651.691 E(IMPR)=68.559 E(VDW )=567.838 E(ELEC)=-14682.333 | | E(HARM)=47.280 E(CDIH)=0.243 E(NOE )=0.545 | ------------------------------------------------------------------------------- NBONDS: found 556826 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-12624.995 grad(E)=2.350 E(BOND)=445.784 E(ANGL)=328.537 | | E(DIHE)=648.943 E(IMPR)=69.960 E(VDW )=572.923 E(ELEC)=-14755.434 | | E(HARM)=63.224 E(CDIH)=0.405 E(NOE )=0.663 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-12635.219 grad(E)=3.399 E(BOND)=467.606 E(ANGL)=333.697 | | E(DIHE)=647.152 E(IMPR)=71.319 E(VDW )=577.949 E(ELEC)=-14811.831 | | E(HARM)=77.544 E(CDIH)=0.572 E(NOE )=0.773 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12687.494 grad(E)=2.928 E(BOND)=466.330 E(ANGL)=338.806 | | E(DIHE)=644.307 E(IMPR)=73.053 E(VDW )=597.598 E(ELEC)=-14925.250 | | E(HARM)=116.055 E(CDIH)=0.669 E(NOE )=0.939 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12687.700 grad(E)=2.759 E(BOND)=464.139 E(ANGL)=337.936 | | E(DIHE)=644.435 E(IMPR)=72.916 E(VDW )=596.259 E(ELEC)=-14918.447 | | E(HARM)=113.502 E(CDIH)=0.634 E(NOE )=0.926 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-12724.159 grad(E)=2.610 E(BOND)=442.380 E(ANGL)=332.953 | | E(DIHE)=642.822 E(IMPR)=72.595 E(VDW )=608.810 E(ELEC)=-14963.320 | | E(HARM)=138.403 E(CDIH)=0.147 E(NOE )=1.051 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12724.272 grad(E)=2.758 E(BOND)=442.678 E(ANGL)=332.936 | | E(DIHE)=642.734 E(IMPR)=72.589 E(VDW )=609.623 E(ELEC)=-14966.002 | | E(HARM)=139.980 E(CDIH)=0.130 E(NOE )=1.060 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12759.473 grad(E)=2.633 E(BOND)=423.082 E(ANGL)=328.791 | | E(DIHE)=640.996 E(IMPR)=71.439 E(VDW )=622.441 E(ELEC)=-15015.182 | | E(HARM)=167.804 E(CDIH)=0.007 E(NOE )=1.149 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12759.520 grad(E)=2.538 E(BOND)=422.828 E(ANGL)=328.702 | | E(DIHE)=641.052 E(IMPR)=71.470 E(VDW )=621.952 E(ELEC)=-15013.440 | | E(HARM)=166.765 E(CDIH)=0.008 E(NOE )=1.144 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12789.146 grad(E)=2.369 E(BOND)=416.708 E(ANGL)=317.061 | | E(DIHE)=639.803 E(IMPR)=70.070 E(VDW )=629.794 E(ELEC)=-15053.842 | | E(HARM)=190.061 E(CDIH)=0.012 E(NOE )=1.188 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12789.147 grad(E)=2.359 E(BOND)=416.643 E(ANGL)=317.085 | | E(DIHE)=639.807 E(IMPR)=70.075 E(VDW )=629.758 E(ELEC)=-15053.672 | | E(HARM)=189.959 E(CDIH)=0.012 E(NOE )=1.188 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12816.544 grad(E)=2.039 E(BOND)=407.634 E(ANGL)=308.825 | | E(DIHE)=638.454 E(IMPR)=69.613 E(VDW )=634.936 E(ELEC)=-15087.881 | | E(HARM)=210.599 E(CDIH)=0.037 E(NOE )=1.237 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12816.700 grad(E)=2.196 E(BOND)=408.340 E(ANGL)=308.611 | | E(DIHE)=638.361 E(IMPR)=69.601 E(VDW )=635.415 E(ELEC)=-15090.675 | | E(HARM)=212.362 E(CDIH)=0.041 E(NOE )=1.245 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12835.938 grad(E)=2.427 E(BOND)=416.277 E(ANGL)=300.253 | | E(DIHE)=637.151 E(IMPR)=69.982 E(VDW )=640.616 E(ELEC)=-15133.504 | | E(HARM)=231.975 E(CDIH)=0.078 E(NOE )=1.234 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-12836.684 grad(E)=2.008 E(BOND)=412.197 E(ANGL)=300.803 | | E(DIHE)=637.319 E(IMPR)=69.883 E(VDW )=639.679 E(ELEC)=-15126.548 | | E(HARM)=228.682 E(CDIH)=0.070 E(NOE )=1.232 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12856.640 grad(E)=1.555 E(BOND)=421.424 E(ANGL)=292.016 | | E(DIHE)=636.657 E(IMPR)=70.366 E(VDW )=643.537 E(ELEC)=-15163.645 | | E(HARM)=241.802 E(CDIH)=0.046 E(NOE )=1.156 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-12857.445 grad(E)=1.861 E(BOND)=426.671 E(ANGL)=290.646 | | E(DIHE)=636.527 E(IMPR)=70.527 E(VDW )=644.612 E(ELEC)=-15172.780 | | E(HARM)=245.158 E(CDIH)=0.052 E(NOE )=1.142 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12873.501 grad(E)=2.069 E(BOND)=432.670 E(ANGL)=285.447 | | E(DIHE)=635.790 E(IMPR)=71.258 E(VDW )=646.854 E(ELEC)=-15204.753 | | E(HARM)=258.117 E(CDIH)=0.075 E(NOE )=1.040 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-12873.651 grad(E)=1.885 E(BOND)=430.988 E(ANGL)=285.603 | | E(DIHE)=635.850 E(IMPR)=71.182 E(VDW )=646.613 E(ELEC)=-15201.945 | | E(HARM)=256.939 E(CDIH)=0.071 E(NOE )=1.047 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12892.247 grad(E)=1.669 E(BOND)=439.978 E(ANGL)=286.199 | | E(DIHE)=634.532 E(IMPR)=71.145 E(VDW )=645.416 E(ELEC)=-15237.990 | | E(HARM)=267.358 E(CDIH)=0.193 E(NOE )=0.922 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refy=y) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refz=z) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (mass = 100) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (fbeta = 0) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) CNSsolve> CNSsolve> {* -- heat to 500 K -- *} CNSsolve> for $bath in (100 200 300 400 500) loop heat FOR LOOP: symbol BATH set to 100.000 (real) CNSsolve> do (harm = $kharm) (not name h* ) SELRPN: 2170 atoms have been selected out of 5529 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.82581 -27.93689 22.68782 velocity [A/ps] : 0.01541 0.01650 0.00895 ang. mom. [amu A/ps] : -63981.85685-141026.58419 34616.13546 kin. ener. [Kcal/mol] : 0.38973 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.82581 -27.93689 22.68782 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-11506.446 E(kin)=1653.159 temperature=100.308 | | Etotal =-13159.605 grad(E)=1.732 E(BOND)=439.978 E(ANGL)=286.199 | | E(DIHE)=634.532 E(IMPR)=71.145 E(VDW )=645.416 E(ELEC)=-15237.990 | | E(HARM)=0.000 E(CDIH)=0.193 E(NOE )=0.922 | ------------------------------------------------------------------------------- NBONDS: found 557290 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-10347.633 E(kin)=1378.676 temperature=83.654 | | Etotal =-11726.309 grad(E)=13.455 E(BOND)=821.977 E(ANGL)=561.824 | | E(DIHE)=631.403 E(IMPR)=81.915 E(VDW )=633.966 E(ELEC)=-14998.168 | | E(HARM)=539.328 E(CDIH)=0.000 E(NOE )=1.447 | ------------------------------------------------------------------------------- NBONDS: found 557663 intra-atom interactions NBONDS: found 557859 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-10127.962 E(kin)=1595.085 temperature=96.785 | | Etotal =-11723.047 grad(E)=15.111 E(BOND)=753.663 E(ANGL)=698.691 | | E(DIHE)=629.177 E(IMPR)=101.125 E(VDW )=689.108 E(ELEC)=-15153.340 | | E(HARM)=555.102 E(CDIH)=0.046 E(NOE )=3.382 | ------------------------------------------------------------------------------- NBONDS: found 558000 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-10282.708 E(kin)=1494.895 temperature=90.705 | | Etotal =-11777.603 grad(E)=15.597 E(BOND)=855.917 E(ANGL)=672.134 | | E(DIHE)=633.035 E(IMPR)=107.211 E(VDW )=783.820 E(ELEC)=-15317.211 | | E(HARM)=485.058 E(CDIH)=0.005 E(NOE )=2.427 | ------------------------------------------------------------------------------- NBONDS: found 558003 intra-atom interactions NBONDS: found 557906 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-10293.457 E(kin)=1782.607 temperature=108.163 | | Etotal =-12076.063 grad(E)=12.585 E(BOND)=647.171 E(ANGL)=585.033 | | E(DIHE)=636.324 E(IMPR)=110.328 E(VDW )=625.048 E(ELEC)=-15179.019 | | E(HARM)=495.726 E(CDIH)=0.000 E(NOE )=3.324 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.82628 -27.93943 22.68486 velocity [A/ps] : 0.01731 -0.00171 0.00611 ang. mom. [amu A/ps] : 277785.30255 -87191.60573 -26053.97801 kin. ener. [Kcal/mol] : 0.22465 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refy=y) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refz=z) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> end loop heat CNSsolve> for $bath in (100 200 300 400 500) loop heat FOR LOOP: symbol BATH set to 200.000 (real) CNSsolve> do (harm = $kharm) (not name h* ) SELRPN: 2170 atoms have been selected out of 5529 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.82628 -27.93943 22.68486 velocity [A/ps] : 0.00880 -0.00295 0.03330 ang. mom. [amu A/ps] : 110372.90937 -79410.26551 240472.47967 kin. ener. [Kcal/mol] : 0.78971 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.82628 -27.93943 22.68486 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-9316.045 E(kin)=3255.745 temperature=197.548 | | Etotal =-12571.790 grad(E)=12.306 E(BOND)=647.171 E(ANGL)=585.033 | | E(DIHE)=636.324 E(IMPR)=110.328 E(VDW )=625.048 E(ELEC)=-15179.019 | | E(HARM)=0.000 E(CDIH)=0.000 E(NOE )=3.324 | ------------------------------------------------------------------------------- NBONDS: found 558004 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7454.068 E(kin)=2862.229 temperature=173.671 | | Etotal =-10316.297 grad(E)=20.983 E(BOND)=1273.328 E(ANGL)=953.243 | | E(DIHE)=636.468 E(IMPR)=117.758 E(VDW )=678.841 E(ELEC)=-14966.126 | | E(HARM)=984.415 E(CDIH)=0.395 E(NOE )=5.379 | ------------------------------------------------------------------------------- NBONDS: found 558196 intra-atom interactions NBONDS: found 558420 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-6979.833 E(kin)=3139.043 temperature=190.467 | | Etotal =-10118.876 grad(E)=22.652 E(BOND)=1220.205 E(ANGL)=1154.456 | | E(DIHE)=635.265 E(IMPR)=118.831 E(VDW )=671.646 E(ELEC)=-14851.845 | | E(HARM)=930.062 E(CDIH)=0.591 E(NOE )=1.912 | ------------------------------------------------------------------------------- NBONDS: found 558111 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-7086.485 E(kin)=3117.223 temperature=189.143 | | Etotal =-10203.709 grad(E)=23.401 E(BOND)=1364.545 E(ANGL)=1058.674 | | E(DIHE)=639.756 E(IMPR)=110.278 E(VDW )=716.334 E(ELEC)=-14931.470 | | E(HARM)=834.508 E(CDIH)=0.002 E(NOE )=3.664 | ------------------------------------------------------------------------------- NBONDS: found 557804 intra-atom interactions NBONDS: found 557611 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-7131.588 E(kin)=3625.972 temperature=220.012 | | Etotal =-10757.559 grad(E)=19.546 E(BOND)=965.181 E(ANGL)=916.175 | | E(DIHE)=641.328 E(IMPR)=106.498 E(VDW )=690.383 E(ELEC)=-14902.189 | | E(HARM)=819.547 E(CDIH)=0.298 E(NOE )=5.219 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.83074 -27.93550 22.68922 velocity [A/ps] : 0.00416 0.00176 0.01535 ang. mom. [amu A/ps] : 112944.26586 40076.45960 114269.24383 kin. ener. [Kcal/mol] : 0.16910 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refy=y) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refz=z) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> end loop heat CNSsolve> for $bath in (100 200 300 400 500) loop heat FOR LOOP: symbol BATH set to 300.000 (real) CNSsolve> do (harm = $kharm) (not name h* ) SELRPN: 2170 atoms have been selected out of 5529 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.83074 -27.93550 22.68922 velocity [A/ps] : 0.00021 -0.00457 0.02037 ang. mom. [amu A/ps] : 38260.06388 174442.19987 75785.15837 kin. ener. [Kcal/mol] : 0.28803 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.83074 -27.93550 22.68922 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-6601.935 E(kin)=4975.172 temperature=301.877 | | Etotal =-11577.107 grad(E)=19.148 E(BOND)=965.181 E(ANGL)=916.175 | | E(DIHE)=641.328 E(IMPR)=106.498 E(VDW )=690.383 E(ELEC)=-14902.189 | | E(HARM)=0.000 E(CDIH)=0.298 E(NOE )=5.219 | ------------------------------------------------------------------------------- %atoms "WAT1-222 -TIP3-H1 " and "WAT1-235 -TIP3-H2 " only 1.43 A apart NBONDS: found 557908 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-4270.160 E(kin)=4406.218 temperature=267.355 | | Etotal =-8676.378 grad(E)=26.947 E(BOND)=1744.925 E(ANGL)=1342.597 | | E(DIHE)=654.880 E(IMPR)=125.795 E(VDW )=689.762 E(ELEC)=-14611.619 | | E(HARM)=1368.493 E(CDIH)=0.334 E(NOE )=8.455 | ------------------------------------------------------------------------------- NBONDS: found 558338 intra-atom interactions NBONDS: found 558551 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-3723.144 E(kin)=4723.045 temperature=286.579 | | Etotal =-8446.189 grad(E)=28.611 E(BOND)=1742.528 E(ANGL)=1516.488 | | E(DIHE)=659.237 E(IMPR)=134.819 E(VDW )=690.898 E(ELEC)=-14485.305 | | E(HARM)=1292.732 E(CDIH)=0.640 E(NOE )=1.773 | ------------------------------------------------------------------------------- %atoms " -87 -CYS -HG " and " -117 -LEU -HD11" only 1.49 A apart NBONDS: found 558690 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 558866 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-3727.394 E(kin)=4713.892 temperature=286.024 | | Etotal =-8441.287 grad(E)=29.218 E(BOND)=1875.379 E(ANGL)=1436.033 | | E(DIHE)=650.494 E(IMPR)=132.950 E(VDW )=787.169 E(ELEC)=-14635.975 | | E(HARM)=1301.499 E(CDIH)=3.009 E(NOE )=8.155 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.45 A apart NBONDS: found 558737 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 558457 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-3798.239 E(kin)=5365.394 temperature=325.555 | | Etotal =-9163.633 grad(E)=25.834 E(BOND)=1374.139 E(ANGL)=1274.702 | | E(DIHE)=652.647 E(IMPR)=125.072 E(VDW )=669.419 E(ELEC)=-14426.408 | | E(HARM)=1159.644 E(CDIH)=0.957 E(NOE )=6.195 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.82551 -27.93556 22.68944 velocity [A/ps] : 0.02797 0.00935 0.01287 ang. mom. [amu A/ps] :-221696.42656-226685.20119 177646.36129 kin. ener. [Kcal/mol] : 0.68405 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refy=y) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refz=z) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> end loop heat CNSsolve> for $bath in (100 200 300 400 500) loop heat FOR LOOP: symbol BATH set to 400.000 (real) CNSsolve> do (harm = $kharm) (not name h* ) SELRPN: 2170 atoms have been selected out of 5529 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.82551 -27.93556 22.68944 velocity [A/ps] : 0.00395 -0.01168 0.05785 ang. mom. [amu A/ps] :-464883.94584 443885.01144 -62888.18612 kin. ener. [Kcal/mol] : 2.31173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.82551 -27.93556 22.68944 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-3678.784 E(kin)=6644.493 temperature=403.166 | | Etotal =-10323.276 grad(E)=25.401 E(BOND)=1374.139 E(ANGL)=1274.702 | | E(DIHE)=652.647 E(IMPR)=125.072 E(VDW )=669.419 E(ELEC)=-14426.408 | | E(HARM)=0.000 E(CDIH)=0.957 E(NOE )=6.195 | ------------------------------------------------------------------------------- NBONDS: found 558101 intra-atom interactions %atoms "WAT1-776 -TIP3-H2 " and "WAT1-780 -TIP3-H1 " only 1.47 A apart NBONDS: found 558402 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1055.978 E(kin)=5886.700 temperature=357.186 | | Etotal =-6942.678 grad(E)=32.186 E(BOND)=2248.732 E(ANGL)=1720.472 | | E(DIHE)=653.975 E(IMPR)=136.029 E(VDW )=617.977 E(ELEC)=-14165.918 | | E(HARM)=1838.469 E(CDIH)=0.312 E(NOE )=7.274 | ------------------------------------------------------------------------------- NBONDS: found 558435 intra-atom interactions NBONDS: found 558623 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-292.868 E(kin)=6348.417 temperature=385.201 | | Etotal =-6641.284 grad(E)=33.716 E(BOND)=2314.701 E(ANGL)=1890.707 | | E(DIHE)=663.960 E(IMPR)=138.460 E(VDW )=669.945 E(ELEC)=-13931.025 | | E(HARM)=1607.943 E(CDIH)=1.227 E(NOE )=2.798 | ------------------------------------------------------------------------------- NBONDS: found 558981 intra-atom interactions NBONDS: found 559041 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-315.549 E(kin)=6389.719 temperature=387.708 | | Etotal =-6705.268 grad(E)=34.096 E(BOND)=2360.322 E(ANGL)=1837.749 | | E(DIHE)=659.033 E(IMPR)=140.359 E(VDW )=850.295 E(ELEC)=-14205.327 | | E(HARM)=1640.938 E(CDIH)=0.654 E(NOE )=10.709 | ------------------------------------------------------------------------------- %atoms " -59 -LEU -HB1 " and " -62 -THR -HG1 " only 1.48 A apart NBONDS: found 558993 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-705 -TIP3-OH2 " and "WAT1-706 -TIP3-H1 " only 1.48 A apart NBONDS: found 558598 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-373.827 E(kin)=7083.022 temperature=429.775 | | Etotal =-7456.849 grad(E)=30.944 E(BOND)=1754.796 E(ANGL)=1723.813 | | E(DIHE)=658.163 E(IMPR)=130.383 E(VDW )=739.691 E(ELEC)=-13997.287 | | E(HARM)=1527.658 E(CDIH)=1.029 E(NOE )=4.905 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.82297 -27.93504 22.68566 velocity [A/ps] : 0.00441 -0.01554 -0.01765 ang. mom. [amu A/ps] : -5028.45983 132637.38797 218214.77071 kin. ener. [Kcal/mol] : 0.37817 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refy=y) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refz=z) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> end loop heat CNSsolve> for $bath in (100 200 300 400 500) loop heat FOR LOOP: symbol BATH set to 500.000 (real) CNSsolve> do (harm = $kharm) (not name h* ) SELRPN: 2170 atoms have been selected out of 5529 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.82297 -27.93504 22.68566 velocity [A/ps] : 0.02629 -0.02443 0.02765 ang. mom. [amu A/ps] : 52604.05673 197988.10619 419038.47022 kin. ener. [Kcal/mol] : 1.35577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.82297 -27.93504 22.68566 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-715.770 E(kin)=8268.737 temperature=501.720 | | Etotal =-8984.507 grad(E)=30.470 E(BOND)=1754.796 E(ANGL)=1723.813 | | E(DIHE)=658.163 E(IMPR)=130.383 E(VDW )=739.691 E(ELEC)=-13997.287 | | E(HARM)=0.000 E(CDIH)=1.029 E(NOE )=4.905 | ------------------------------------------------------------------------------- %atoms "WAT1-3 -TIP3-H2 " and "WAT1-14 -TIP3-OH2 " only 1.43 A apart %atoms "WAT1-1106-TIP3-OH2 " and "WAT1-1149-TIP3-H2 " only 1.47 A apart NBONDS: found 558636 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 558797 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=2237.341 E(kin)=7528.169 temperature=456.785 | | Etotal =-5290.828 grad(E)=36.028 E(BOND)=2737.547 E(ANGL)=2066.252 | | E(DIHE)=663.742 E(IMPR)=151.111 E(VDW )=651.745 E(ELEC)=-13808.156 | | E(HARM)=2237.033 E(CDIH)=1.306 E(NOE )=8.593 | ------------------------------------------------------------------------------- NBONDS: found 559108 intra-atom interactions %atoms "WAT1-852 -TIP3-H1 " and "WAT1-862 -TIP3-H2 " only 1.38 A apart NBONDS: found 559602 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=3050.456 E(kin)=8169.013 temperature=495.669 | | Etotal =-5118.558 grad(E)=37.444 E(BOND)=2708.957 E(ANGL)=2365.256 | | E(DIHE)=661.503 E(IMPR)=151.905 E(VDW )=639.755 E(ELEC)=-13562.089 | | E(HARM)=1906.022 E(CDIH)=2.685 E(NOE )=7.449 | ------------------------------------------------------------------------------- NBONDS: found 559727 intra-atom interactions %atoms "WAT1-110 -TIP3-H1 " and "WAT1-118 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-425 -TIP3-H1 " and "WAT1-465 -TIP3-H1 " only 1.39 A apart NBONDS: found 559744 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-110 -TIP3-H1 " and "WAT1-118 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-130 -TIP3-H1 " and "WAT1-364 -TIP3-H2 " only 1.44 A apart NBONDS: found 559466 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=3080.367 E(kin)=7974.798 temperature=483.885 | | Etotal =-4894.431 grad(E)=38.811 E(BOND)=2837.957 E(ANGL)=2309.245 | | E(DIHE)=666.955 E(IMPR)=156.680 E(VDW )=777.896 E(ELEC)=-13724.474 | | E(HARM)=2068.592 E(CDIH)=1.061 E(NOE )=11.658 | ------------------------------------------------------------------------------- %atoms "WAT1-130 -TIP3-H1 " and "WAT1-364 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-314 -TIP3-H2 " and "WAT1-326 -TIP3-H1 " only 1.48 A apart NBONDS: found 558916 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-233 -TIP3-H1 " and "WAT1-277 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-721 -TIP3-H2 " and "WAT1-727 -TIP3-H2 " only 1.49 A apart NBONDS: found 558647 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=2963.055 E(kin)=8730.096 temperature=529.714 | | Etotal =-5767.042 grad(E)=36.178 E(BOND)=2241.150 E(ANGL)=2169.944 | | E(DIHE)=673.704 E(IMPR)=139.303 E(VDW )=789.129 E(ELEC)=-13645.035 | | E(HARM)=1855.852 E(CDIH)=1.169 E(NOE )=7.743 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : -0.03091 0.01501 0.00017 ang. mom. [amu A/ps] : 92927.81719-235390.24180-215924.83730 kin. ener. [Kcal/mol] : 0.78007 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refy=y) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (refz=z) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> end loop heat CNSsolve> for $bath in (100 200 300 400 500) loop heat CNSsolve> do (harm = $kharm) (not name h* ) CNSsolve> do (vx=maxwell($bath)) (all) CNSsolve> do (vy=maxwell($bath)) (all) CNSsolve> do (vz=maxwell($bath)) (all) CNSsolve> dynamics cartesian CNSsolve> nstep=$heatingc timest=0.003 {ps} CNSsolve> temperature=$bath tcoupling = true CNSsolve> nprint=50 CNSsolve> end CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* -- refinement at high T: -- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 IGROup> end CNSsolve> CNSsolve> do (harm = 0) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$hotcycle timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.04263 0.02561 -0.00446 ang. mom. [amu A/ps] :-142284.82906 324755.02564 117667.75314 kin. ener. [Kcal/mol] : 1.64695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 9651 exclusions and 5057 interactions(1-4) NBONDS: found 558642 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1173.874 E(kin)=8123.064 temperature=492.881 | | Etotal =-6949.190 grad(E)=35.745 E(BOND)=2241.150 E(ANGL)=2169.944 | | E(DIHE)=1347.407 E(IMPR)=139.303 E(VDW )=789.129 E(ELEC)=-13645.035 | | E(HARM)=0.000 E(CDIH)=1.169 E(NOE )=7.743 | ------------------------------------------------------------------------------- %atoms "WAT1-721 -TIP3-H2 " and "WAT1-727 -TIP3-H2 " only 1.28 A apart %atoms "WAT1-734 -TIP3-H1 " and "WAT1-754 -TIP3-H2 " only 1.49 A apart NBONDS: found 558389 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-721 -TIP3-H2 " and "WAT1-727 -TIP3-H2 " only 1.46 A apart NBONDS: found 558333 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 558568 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1798.562 E(kin)=8314.946 temperature=504.524 | | Etotal =-6516.384 grad(E)=36.288 E(BOND)=2420.141 E(ANGL)=2306.909 | | E(DIHE)=1275.830 E(IMPR)=173.278 E(VDW )=653.705 E(ELEC)=-13358.146 | | E(HARM)=0.000 E(CDIH)=0.284 E(NOE )=11.615 | ------------------------------------------------------------------------------- %atoms "WAT1-969 -TIP3-H2 " and "WAT1-1027-TIP3-H1 " only 1.43 A apart NBONDS: found 558485 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.42 A apart %atoms "WAT1-857 -TIP3-OH2 " and "WAT1-864 -TIP3-H1 " only 1.47 A apart NBONDS: found 558726 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.41 A apart %atoms "WAT1-529 -TIP3-H1 " and "WAT1-552 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1076-TIP3-H2 " and "WAT1-1081-TIP3-H2 " only 1.50 A apart NBONDS: found 558827 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=1628.747 E(kin)=8156.065 temperature=494.884 | | Etotal =-6527.317 grad(E)=35.712 E(BOND)=2489.557 E(ANGL)=2321.609 | | E(DIHE)=1243.905 E(IMPR)=190.498 E(VDW )=477.244 E(ELEC)=-13278.599 | | E(HARM)=0.000 E(CDIH)=5.805 E(NOE )=22.665 | ------------------------------------------------------------------------------- NBONDS: found 558992 intra-atom interactions %atoms " -38 -GLU -OE2 " and "WAT1-929 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-969 -TIP3-H1 " and "WAT1-984 -TIP3-OH2 " only 1.46 A apart NBONDS: found 559435 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-1 -TIP3-OH2 " and "WAT1-115 -TIP3-H1 " only 1.50 A apart NBONDS: found 560059 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=1602.213 E(kin)=8394.021 temperature=509.322 | | Etotal =-6791.808 grad(E)=36.353 E(BOND)=2403.306 E(ANGL)=2274.649 | | E(DIHE)=1276.870 E(IMPR)=159.427 E(VDW )=293.308 E(ELEC)=-13223.159 | | E(HARM)=0.000 E(CDIH)=8.283 E(NOE )=15.509 | ------------------------------------------------------------------------------- %atoms " -22 -ILE -O " and "WAT1-807 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-930 -TIP3-H1 " and "WAT1-947 -TIP3-H1 " only 1.46 A apart NBONDS: found 560511 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 561067 intra-atom interactions %atoms "WAT1-480 -TIP3-H1 " and "WAT1-493 -TIP3-H2 " only 1.42 A apart NBONDS: found 561808 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-23 -TIP3-H1 " and "WAT1-24 -TIP3-H2 " only 1.49 A apart NBONDS: found 562664 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=1492.317 E(kin)=8192.729 temperature=497.108 | | Etotal =-6700.412 grad(E)=36.387 E(BOND)=2604.523 E(ANGL)=2270.870 | | E(DIHE)=1271.055 E(IMPR)=188.613 E(VDW )=426.728 E(ELEC)=-13481.882 | | E(HARM)=0.000 E(CDIH)=4.454 E(NOE )=15.227 | ------------------------------------------------------------------------------- %atoms " -33 -THR -OG1 " and "WAT1-1101-TIP3-H2 " only 1.49 A apart %atoms " -124 -ILE -HG22" and "WAT1-231 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-112 -TIP3-H1 " and "WAT1-113 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-511 -TIP3-H1 " and "WAT1-516 -TIP3-OH2 " only 1.49 A apart NBONDS: found 563745 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -124 -ILE -HG22" and "WAT1-231 -TIP3-H1 " only 1.36 A apart NBONDS: found 564880 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -16 -GLN -OE1 " and "WAT1-749 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-480 -TIP3-H2 " and "WAT1-486 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-964 -TIP3-H2 " and "WAT1-1066-TIP3-OH2 " only 1.48 A apart NBONDS: found 565963 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=1327.043 E(kin)=8037.548 temperature=487.693 | | Etotal =-6710.505 grad(E)=37.112 E(BOND)=2647.801 E(ANGL)=2371.417 | | E(DIHE)=1264.116 E(IMPR)=197.290 E(VDW )=462.707 E(ELEC)=-13695.879 | | E(HARM)=0.000 E(CDIH)=3.695 E(NOE )=38.348 | ------------------------------------------------------------------------------- NBONDS: found 566944 intra-atom interactions %atoms " -126 -LEU -OT2 " and "WAT1-343 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-105 -TIP3-OH2 " and "WAT1-565 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-1008-TIP3-H2 " and "WAT1-1153-TIP3-H1 " only 1.49 A apart NBONDS: found 568094 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -57 -ARG -HE " and " -57 -ARG -HH21" only 1.37 A apart %atoms "WAT1-11 -TIP3-H2 " and "WAT1-17 -TIP3-H1 " only 1.48 A apart NBONDS: found 569240 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=1173.211 E(kin)=8454.685 temperature=513.003 | | Etotal =-7281.474 grad(E)=35.046 E(BOND)=2322.790 E(ANGL)=2212.008 | | E(DIHE)=1255.863 E(IMPR)=201.212 E(VDW )=514.487 E(ELEC)=-13810.808 | | E(HARM)=0.000 E(CDIH)=2.547 E(NOE )=20.427 | ------------------------------------------------------------------------------- %atoms " -16 -GLN -OE1 " and "WAT1-749 -TIP3-H1 " only 1.50 A apart %atoms " -31 -LYS -O " and "WAT1-1149-TIP3-H2 " only 1.40 A apart NBONDS: found 570671 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -29 -SER -O " and "WAT1-839 -TIP3-H1 " only 1.47 A apart NBONDS: found 572449 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.34 A apart %atoms "WAT1-161 -TIP3-OH2 " and "WAT1-167 -TIP3-H1 " only 1.49 A apart NBONDS: found 573993 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=1105.965 E(kin)=8184.427 temperature=496.605 | | Etotal =-7078.463 grad(E)=36.308 E(BOND)=2508.406 E(ANGL)=2350.162 | | E(DIHE)=1246.235 E(IMPR)=180.259 E(VDW )=383.491 E(ELEC)=-13770.638 | | E(HARM)=0.000 E(CDIH)=3.666 E(NOE )=19.956 | ------------------------------------------------------------------------------- %atoms " -60 -PRO -HG1 " and "WAT1-251 -TIP3-H2 " only 1.39 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.38 A apart %atoms " -92 -ARG -O " and "WAT1-189 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-57 -TIP3-H2 " and "WAT1-83 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-58 -TIP3-H1 " and "WAT1-442 -TIP3-H2 " only 1.47 A apart NBONDS: found 575627 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -12 -ASN -OD1 " and "WAT1-1092-TIP3-H1 " only 1.47 A apart %atoms " -28 -GLU -HB1 " and "WAT1-657 -TIP3-H1 " only 1.50 A apart %atoms " -60 -PRO -HG1 " and "WAT1-251 -TIP3-H2 " only 1.46 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.38 A apart %atoms "WAT1-100 -TIP3-H1 " and "WAT1-520 -TIP3-H2 " only 1.39 A apart %atoms "WAT1-748 -TIP3-OH2 " and "WAT1-800 -TIP3-H2 " only 1.50 A apart NBONDS: found 577651 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -28 -GLU -HB1 " and "WAT1-657 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-100 -TIP3-H1 " and "WAT1-520 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-677 -TIP3-OH2 " and "WAT1-690 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-925 -TIP3-H1 " and "WAT1-947 -TIP3-H2 " only 1.49 A apart NBONDS: found 579229 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -28 -GLU -HB1 " and "WAT1-657 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-115 -TIP3-H1 " and "WAT1-130 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-432 -TIP3-OH2 " and "WAT1-436 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1037-TIP3-H1 " and "WAT1-1054-TIP3-H1 " only 1.42 A apart NBONDS: found 580818 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=1016.855 E(kin)=8220.707 temperature=498.806 | | Etotal =-7203.853 grad(E)=36.190 E(BOND)=2508.390 E(ANGL)=2285.367 | | E(DIHE)=1261.223 E(IMPR)=181.594 E(VDW )=520.520 E(ELEC)=-13989.730 | | E(HARM)=0.000 E(CDIH)=3.569 E(NOE )=25.214 | ------------------------------------------------------------------------------- %atoms "WAT1-106 -TIP3-H1 " and "WAT1-115 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-1037-TIP3-H1 " and "WAT1-1054-TIP3-H1 " only 1.46 A apart NBONDS: found 582296 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -8 -HIS -O " and "WAT1-585 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-538 -TIP3-H1 " and "WAT1-554 -TIP3-H2 " only 1.50 A apart NBONDS: found 583908 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -60 -PRO -O " and "WAT1-238 -TIP3-H1 " only 1.50 A apart %atoms " -122 -ALA -O " and "WAT1-292 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-538 -TIP3-H1 " and "WAT1-554 -TIP3-H2 " only 1.49 A apart NBONDS: found 585909 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=835.475 E(kin)=8308.488 temperature=504.132 | | Etotal =-7473.013 grad(E)=35.179 E(BOND)=2319.472 E(ANGL)=2274.664 | | E(DIHE)=1265.663 E(IMPR)=217.698 E(VDW )=553.960 E(ELEC)=-14133.731 | | E(HARM)=0.000 E(CDIH)=3.048 E(NOE )=26.215 | ------------------------------------------------------------------------------- %atoms " -122 -ALA -O " and "WAT1-292 -TIP3-H1 " only 1.49 A apart NBONDS: found 587726 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-321 -TIP3-OH2 " and "WAT1-349 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-512 -TIP3-H1 " and "WAT1-560 -TIP3-H2 " only 1.43 A apart NBONDS: found 589677 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -72 -SER -OG " and "WAT1-503 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-343 -TIP3-H1 " and "WAT1-345 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1159-TIP3-H2 " and "WAT1-1170-TIP3-H1 " only 1.45 A apart NBONDS: found 591889 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -53 -ARG -HH12" and " -53 -ARG -HH22" only 1.49 A apart %atoms " -72 -SER -OG " and "WAT1-503 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-710 -TIP3-H1 " and "WAT1-728 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-813 -TIP3-H2 " and "WAT1-832 -TIP3-OH2 " only 1.49 A apart NBONDS: found 594085 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=820.474 E(kin)=8195.346 temperature=497.267 | | Etotal =-7374.872 grad(E)=35.700 E(BOND)=2440.504 E(ANGL)=2292.891 | | E(DIHE)=1236.442 E(IMPR)=209.342 E(VDW )=447.813 E(ELEC)=-14035.727 | | E(HARM)=0.000 E(CDIH)=2.935 E(NOE )=30.927 | ------------------------------------------------------------------------------- %atoms " -60 -PRO -O " and "WAT1-238 -TIP3-H1 " only 1.46 A apart %atoms " -122 -ALA -HB1 " and "WAT1-306 -TIP3-H2 " only 1.38 A apart %atoms "WAT1-748 -TIP3-OH2 " and "WAT1-749 -TIP3-H2 " only 1.49 A apart NBONDS: found 596505 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -71 -ARG -HB2 " and "WAT1-471 -TIP3-H2 " only 1.34 A apart %atoms " -89 -ALA -O " and "WAT1-68 -TIP3-H1 " only 1.49 A apart NBONDS: found 598485 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -30 -PRO -O " and "WAT1-1128-TIP3-H2 " only 1.47 A apart NBONDS: found 600727 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=746.443 E(kin)=8109.562 temperature=492.062 | | Etotal =-7363.119 grad(E)=35.763 E(BOND)=2470.088 E(ANGL)=2237.024 | | E(DIHE)=1256.980 E(IMPR)=195.640 E(VDW )=398.132 E(ELEC)=-13949.678 | | E(HARM)=0.000 E(CDIH)=3.323 E(NOE )=25.372 | ------------------------------------------------------------------------------- %atoms "WAT1-174 -TIP3-H2 " and "WAT1-181 -TIP3-OH2 " only 1.48 A apart NBONDS: found 602696 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -15 -GLU -HB2 " and "WAT1-746 -TIP3-H2 " only 1.48 A apart %atoms " -126 -LEU -OT2 " and "WAT1-321 -TIP3-H1 " only 1.44 A apart NBONDS: found 605209 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -15 -GLU -HB2 " and "WAT1-746 -TIP3-H2 " only 1.46 A apart %atoms " -29 -SER -OG " and "WAT1-809 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-989 -TIP3-H1 " and "WAT1-1008-TIP3-H2 " only 1.48 A apart NBONDS: found 607958 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=748.416 E(kin)=8313.727 temperature=504.450 | | Etotal =-7565.312 grad(E)=35.390 E(BOND)=2352.238 E(ANGL)=2260.467 | | E(DIHE)=1263.625 E(IMPR)=211.495 E(VDW )=392.070 E(ELEC)=-14065.832 | | E(HARM)=0.000 E(CDIH)=3.867 E(NOE )=16.758 | ------------------------------------------------------------------------------- %atoms " -15 -GLU -HB2 " and "WAT1-746 -TIP3-H2 " only 1.40 A apart %atoms " -22 -ILE -HG21" and "WAT1-807 -TIP3-H1 " only 1.40 A apart %atoms " -40 -PHE -HE1 " and "WAT1-985 -TIP3-H1 " only 1.50 A apart %atoms " -102 -TYR -HH " and "WAT1-870 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-646 -TIP3-H1 " and "WAT1-677 -TIP3-H2 " only 1.48 A apart NBONDS: found 610678 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -40 -PHE -HE1 " and "WAT1-985 -TIP3-H1 " only 1.39 A apart %atoms " -102 -TYR -HH " and "WAT1-870 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-333 -TIP3-OH2 " and "WAT1-342 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-387 -TIP3-H2 " and "WAT1-394 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-469 -TIP3-H2 " and "WAT1-470 -TIP3-H1 " only 1.50 A apart NBONDS: found 612914 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -40 -PHE -HE1 " and "WAT1-985 -TIP3-H1 " only 1.42 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.44 A apart %atoms "WAT1-420 -TIP3-H1 " and "WAT1-422 -TIP3-H1 " only 1.45 A apart NBONDS: found 614880 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=681.387 E(kin)=8233.261 temperature=499.568 | | Etotal =-7551.874 grad(E)=35.431 E(BOND)=2303.300 E(ANGL)=2282.469 | | E(DIHE)=1254.536 E(IMPR)=203.660 E(VDW )=467.253 E(ELEC)=-14084.463 | | E(HARM)=0.000 E(CDIH)=5.985 E(NOE )=15.386 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.42 A apart %atoms " -90 -SER -O " and "WAT1-256 -TIP3-H1 " only 1.37 A apart %atoms " -123 -ASP -OD2 " and "WAT1-195 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-688 -TIP3-H2 " and "WAT1-695 -TIP3-H2 " only 1.48 A apart NBONDS: found 616925 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.38 A apart %atoms "WAT1-471 -TIP3-H2 " and "WAT1-482 -TIP3-H2 " only 1.38 A apart NBONDS: found 618974 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -28 -GLU -OE1 " and "WAT1-637 -TIP3-H1 " only 1.43 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.48 A apart %atoms " -56 -GLU -HG1 " and "WAT1-268 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-363 -TIP3-H1 " and "WAT1-823 -TIP3-H2 " only 1.40 A apart %atoms "WAT1-471 -TIP3-H2 " and "WAT1-482 -TIP3-H2 " only 1.43 A apart NBONDS: found 621403 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=606.733 E(kin)=8274.343 temperature=502.061 | | Etotal =-7667.610 grad(E)=35.487 E(BOND)=2335.381 E(ANGL)=2225.986 | | E(DIHE)=1271.396 E(IMPR)=191.971 E(VDW )=323.850 E(ELEC)=-14061.210 | | E(HARM)=0.000 E(CDIH)=11.635 E(NOE )=33.381 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -HG1 " and "WAT1-268 -TIP3-H2 " only 1.29 A apart %atoms " -122 -ALA -HB2 " and "WAT1-756 -TIP3-H2 " only 1.40 A apart %atoms "WAT1-59 -TIP3-H2 " and "WAT1-409 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-363 -TIP3-H1 " and "WAT1-823 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-594 -TIP3-H1 " and "WAT1-615 -TIP3-OH2 " only 1.47 A apart NBONDS: found 623528 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -56 -GLU -HG1 " and "WAT1-268 -TIP3-H2 " only 1.47 A apart %atoms " -72 -SER -OG " and "WAT1-503 -TIP3-H2 " only 1.48 A apart %atoms " -122 -ALA -O " and "WAT1-292 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-59 -TIP3-H2 " and "WAT1-409 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-642 -TIP3-H2 " and "WAT1-692 -TIP3-H1 " only 1.43 A apart NBONDS: found 625580 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -56 -GLU -HG1 " and "WAT1-268 -TIP3-H2 " only 1.47 A apart %atoms " -57 -ARG -HE " and " -57 -ARG -HH21" only 1.37 A apart %atoms " -72 -SER -OG " and "WAT1-503 -TIP3-H2 " only 1.46 A apart %atoms " -92 -ARG -HE " and " -92 -ARG -HH21" only 1.48 A apart %atoms "WAT1-365 -TIP3-H2 " and "WAT1-519 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-619 -TIP3-H1 " and "WAT1-620 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-717 -TIP3-OH2 " and "WAT1-720 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-877 -TIP3-H2 " and "WAT1-893 -TIP3-H2 " only 1.49 A apart NBONDS: found 627769 intra-atom interactions NBONDS: found 8 nonbonded violations NBONDS: found 629999 intra-atom interactions ----------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=500.566 E(kin)=8305.414 temperature=503.946 | | Etotal =-7804.848 grad(E)=35.135 E(BOND)=2342.687 E(ANGL)=2262.771 | | E(DIHE)=1257.605 E(IMPR)=216.017 E(VDW )=434.011 E(ELEC)=-14328.394 | | E(HARM)=0.000 E(CDIH)=2.190 E(NOE )=8.264 | ------------------------------------------------------------------------------- %atoms " -83 -PHE -HZ " and " -117 -LEU -HD21" only 1.45 A apart %atoms "WAT1-36 -TIP3-H2 " and "WAT1-42 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-55 -TIP3-H2 " and "WAT1-64 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-411 -TIP3-OH2 " and "WAT1-415 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-833 -TIP3-OH2 " and "WAT1-1158-TIP3-H2 " only 1.49 A apart NBONDS: found 631739 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -57 -ARG -O " and "WAT1-251 -TIP3-H1 " only 1.49 A apart %atoms " -123 -ASP -O " and "WAT1-305 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-646 -TIP3-H1 " and "WAT1-654 -TIP3-OH2 " only 1.48 A apart NBONDS: found 634161 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -22 -ILE -HD11" and "WAT1-799 -TIP3-H1 " only 1.34 A apart %atoms " -74 -SER -O " and "WAT1-411 -TIP3-H1 " only 1.48 A apart NBONDS: found 636403 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=374.464 E(kin)=8217.245 temperature=498.596 | | Etotal =-7842.781 grad(E)=35.290 E(BOND)=2344.199 E(ANGL)=2261.190 | | E(DIHE)=1233.528 E(IMPR)=200.456 E(VDW )=446.351 E(ELEC)=-14354.833 | | E(HARM)=0.000 E(CDIH)=6.030 E(NOE )=20.298 | ------------------------------------------------------------------------------- %atoms " -12 -ASN -HD22" and "WAT1-1062-TIP3-H1 " only 1.42 A apart %atoms " -22 -ILE -HD11" and "WAT1-799 -TIP3-H1 " only 1.27 A apart %atoms " -29 -SER -O " and "WAT1-839 -TIP3-H1 " only 1.40 A apart %atoms " -90 -SER -O " and "WAT1-256 -TIP3-H1 " only 1.39 A apart %atoms "WAT1-813 -TIP3-H2 " and "WAT1-822 -TIP3-H1 " only 1.48 A apart NBONDS: found 638603 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -5 -HIS -O " and "WAT1-598 -TIP3-H2 " only 1.46 A apart %atoms " -22 -ILE -HD11" and "WAT1-799 -TIP3-H1 " only 1.39 A apart %atoms " -29 -SER -O " and "WAT1-839 -TIP3-H1 " only 1.42 A apart %atoms " -74 -SER -OG " and "WAT1-411 -TIP3-H2 " only 1.40 A apart NBONDS: found 640263 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -22 -ILE -HD11" and "WAT1-799 -TIP3-H1 " only 1.47 A apart %atoms " -23 -THR -OG1 " and "WAT1-779 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-508 -TIP3-H2 " and "WAT1-696 -TIP3-H2 " only 1.44 A apart NBONDS: found 642370 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=220.892 E(kin)=8333.818 temperature=505.669 | | Etotal =-8112.927 grad(E)=34.341 E(BOND)=2321.954 E(ANGL)=2214.341 | | E(DIHE)=1238.774 E(IMPR)=202.691 E(VDW )=399.549 E(ELEC)=-14518.993 | | E(HARM)=0.000 E(CDIH)=2.390 E(NOE )=26.368 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -HG1 " and "WAT1-268 -TIP3-H2 " only 1.46 A apart %atoms " -103 -GLN -OE1 " and "WAT1-886 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-39 -TIP3-H2 " and "WAT1-42 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-654 -TIP3-H2 " and "WAT1-695 -TIP3-H1 " only 1.49 A apart NBONDS: found 644313 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -15 -GLU -HB2 " and "WAT1-746 -TIP3-H2 " only 1.50 A apart %atoms " -26 -VAL -O " and "WAT1-662 -TIP3-H1 " only 1.49 A apart %atoms " -63 -ILE -O " and "WAT1-665 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-892 -TIP3-OH2 " and "WAT1-919 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-1068-TIP3-H1 " and "WAT1-1077-TIP3-OH2 " only 1.49 A apart NBONDS: found 645992 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -99 -ASN -OD1 " and "WAT1-393 -TIP3-H2 " only 1.49 A apart %atoms " -103 -GLN -OE1 " and "WAT1-886 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-366 -TIP3-H2 " and "WAT1-530 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-411 -TIP3-H1 " and "WAT1-415 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-746 -TIP3-H1 " and "WAT1-747 -TIP3-OH2 " only 1.45 A apart %atoms "WAT1-749 -TIP3-H1 " and "WAT1-789 -TIP3-H1 " only 1.36 A apart NBONDS: found 647757 intra-atom interactions NBONDS: found 6 nonbonded violations ----------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=295.265 E(kin)=8119.150 temperature=492.644 | | Etotal =-7823.885 grad(E)=35.330 E(BOND)=2337.889 E(ANGL)=2241.946 | | E(DIHE)=1253.912 E(IMPR)=200.528 E(VDW )=391.080 E(ELEC)=-14274.021 | | E(HARM)=0.000 E(CDIH)=3.054 E(NOE )=21.727 | ------------------------------------------------------------------------------- %atoms " -57 -ARG -HH12" and " -57 -ARG -HH22" only 1.49 A apart %atoms "WAT1-411 -TIP3-H1 " and "WAT1-415 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-486 -TIP3-H1 " and "WAT1-697 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-984 -TIP3-H2 " and "WAT1-995 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-1125-TIP3-H1 " and "WAT1-1146-TIP3-H2 " only 1.34 A apart NBONDS: found 649671 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -15 -GLU -HB2 " and "WAT1-746 -TIP3-H2 " only 1.49 A apart %atoms " -25 -GLY -O " and "WAT1-700 -TIP3-H1 " only 1.47 A apart %atoms " -67 -TYR -OH " and "WAT1-494 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-420 -TIP3-OH2 " and "WAT1-463 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-486 -TIP3-H1 " and "WAT1-697 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-984 -TIP3-H2 " and "WAT1-995 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-1001-TIP3-H1 " and "WAT1-1011-TIP3-H2 " only 1.46 A apart NBONDS: found 651211 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms "WAT1-676 -TIP3-H1 " and "WAT1-1010-TIP3-H1 " only 1.46 A apart %atoms "WAT1-715 -TIP3-H2 " and "WAT1-730 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1001-TIP3-H1 " and "WAT1-1011-TIP3-H2 " only 1.37 A apart NBONDS: found 653122 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=379.970 E(kin)=8271.477 temperature=501.887 | | Etotal =-7891.507 grad(E)=34.946 E(BOND)=2383.938 E(ANGL)=2171.607 | | E(DIHE)=1245.832 E(IMPR)=213.833 E(VDW )=311.575 E(ELEC)=-14247.535 | | E(HARM)=0.000 E(CDIH)=2.662 E(NOE )=26.580 | ------------------------------------------------------------------------------- %atoms " -69 -GLU -O " and "WAT1-509 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-676 -TIP3-H1 " and "WAT1-1010-TIP3-H1 " only 1.39 A apart %atoms "WAT1-735 -TIP3-H1 " and "WAT1-1132-TIP3-H2 " only 1.49 A apart %atoms "WAT1-986 -TIP3-H2 " and "WAT1-1023-TIP3-H1 " only 1.47 A apart NBONDS: found 654626 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -74 -SER -OG " and "WAT1-440 -TIP3-H1 " only 1.49 A apart %atoms " -83 -PHE -HE1 " and " -96 -PHE -HE1 " only 1.46 A apart %atoms " -126 -LEU -HD13" and "WAT1-826 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-584 -TIP3-H1 " and "WAT1-633 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-672 -TIP3-H1 " and "WAT1-688 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-999 -TIP3-OH2 " and "WAT1-1016-TIP3-H2 " only 1.49 A apart NBONDS: found 656374 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.49 A apart %atoms " -83 -PHE -HE1 " and " -96 -PHE -HE1 " only 1.40 A apart %atoms " -126 -LEU -HD13" and "WAT1-826 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-584 -TIP3-H1 " and "WAT1-633 -TIP3-H1 " only 1.25 A apart %atoms "WAT1-903 -TIP3-H1 " and "WAT1-904 -TIP3-OH2 " only 1.49 A apart NBONDS: found 657818 intra-atom interactions NBONDS: found 5 nonbonded violations -------------------- final step= 1000 at 4.00000 ps --------------------- | E(kin)+E(total)=260.635 E(kin)=8270.360 temperature=501.819 | | Etotal =-8009.725 grad(E)=34.980 E(BOND)=2337.880 E(ANGL)=2172.342 | | E(DIHE)=1249.407 E(IMPR)=203.944 E(VDW )=409.878 E(ELEC)=-14403.381 | | E(HARM)=0.000 E(CDIH)=5.544 E(NOE )=14.661 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 3 end SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 IGROup> end CNSsolve> CNSsolve> {* -- cool -- *} CNSsolve> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 60.0000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 7.50000 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 7.50000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : -0.02269 0.01034 0.01228 ang. mom. [amu A/ps] :-287409.34191 95295.41250 -438.60463 kin. ener. [Kcal/mol] : 0.51050 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 9651 exclusions and 5057 interactions(1-4) %atoms " -83 -PHE -HE1 " and " -96 -PHE -HE1 " only 1.41 A apart %atoms "WAT1-584 -TIP3-H1 " and "WAT1-633 -TIP3-H1 " only 1.34 A apart NBONDS: found 658772 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1321.586 E(kin)=8302.195 temperature=503.750 | | Etotal =-6980.609 grad(E)=35.426 E(BOND)=2337.880 E(ANGL)=2474.782 | | E(DIHE)=1874.111 E(IMPR)=305.916 E(VDW )=409.878 E(ELEC)=-14403.381 | | E(HARM)=0.000 E(CDIH)=5.544 E(NOE )=14.661 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.43 A apart %atoms "WAT1-891 -TIP3-H2 " and "WAT1-956 -TIP3-H2 " only 1.41 A apart NBONDS: found 658845 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.42 A apart %atoms " -69 -GLU -O " and "WAT1-509 -TIP3-H1 " only 1.46 A apart %atoms " -83 -PHE -HZ " and " -113 -SER -HG " only 1.48 A apart NBONDS: found 658916 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -12 -ASN -OD1 " and "WAT1-755 -TIP3-H2 " only 1.47 A apart %atoms " -33 -THR -O " and "WAT1-1137-TIP3-H1 " only 1.35 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.30 A apart %atoms " -99 -ASN -HB1 " and "WAT1-899 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-690 -TIP3-H1 " and "WAT1-1012-TIP3-H2 " only 1.48 A apart %atoms "WAT1-857 -TIP3-OH2 " and "WAT1-864 -TIP3-H1 " only 1.48 A apart NBONDS: found 658885 intra-atom interactions NBONDS: found 6 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1302.328 E(kin)=8246.754 temperature=500.387 | | Etotal =-6944.427 grad(E)=36.886 E(BOND)=2445.040 E(ANGL)=2423.844 | | E(DIHE)=1788.178 E(IMPR)=250.142 E(VDW )=244.283 E(ELEC)=-14113.845 | | E(HARM)=0.000 E(CDIH)=5.496 E(NOE )=12.435 | ------------------------------------------------------------------------------- %atoms " -99 -ASN -HB1 " and "WAT1-899 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-1061-TIP3-H1 " and "WAT1-1063-TIP3-OH2 " only 1.49 A apart NBONDS: found 658941 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -26 -VAL -HA " and "WAT1-685 -TIP3-H2 " only 1.43 A apart %atoms " -56 -GLU -HG1 " and "WAT1-268 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-497 -TIP3-H1 " and "WAT1-918 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1146-TIP3-H2 " and "WAT1-1147-TIP3-H2 " only 1.31 A apart NBONDS: found 659104 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -26 -VAL -HA " and "WAT1-685 -TIP3-H2 " only 1.46 A apart %atoms " -56 -GLU -HG1 " and "WAT1-268 -TIP3-H2 " only 1.35 A apart %atoms " -103 -GLN -OE1 " and "WAT1-886 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-215 -TIP3-H1 " and "WAT1-217 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1004-TIP3-H1 " and "WAT1-1151-TIP3-H2 " only 1.49 A apart NBONDS: found 658904 intra-atom interactions NBONDS: found 5 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=968.570 E(kin)=8295.380 temperature=503.337 | | Etotal =-7326.809 grad(E)=34.407 E(BOND)=2532.663 E(ANGL)=2096.302 | | E(DIHE)=1777.750 E(IMPR)=224.665 E(VDW )=337.118 E(ELEC)=-14321.996 | | E(HARM)=0.000 E(CDIH)=5.728 E(NOE )=20.959 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 72.0000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 11.2500 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 11.2500 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : -0.03024 -0.02919 -0.00554 ang. mom. [amu A/ps] : 251869.85318 466243.10265-296776.88433 kin. ener. [Kcal/mol] : 1.18757 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1014.868 E(kin)=7919.820 temperature=480.549 | | Etotal =-6904.951 grad(E)=34.962 E(BOND)=2532.663 E(ANGL)=2405.828 | | E(DIHE)=1777.750 E(IMPR)=336.998 E(VDW )=337.118 E(ELEC)=-14321.996 | | E(HARM)=0.000 E(CDIH)=5.728 E(NOE )=20.959 | ------------------------------------------------------------------------------- %atoms " -64 -GLU -O " and "WAT1-694 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-514 -TIP3-H2 " and "WAT1-537 -TIP3-H2 " only 1.47 A apart NBONDS: found 659033 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.42 A apart NBONDS: found 659190 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=597.862 E(kin)=7802.558 temperature=473.434 | | Etotal =-7204.696 grad(E)=35.935 E(BOND)=2496.422 E(ANGL)=2178.428 | | E(DIHE)=1787.547 E(IMPR)=266.651 E(VDW )=345.440 E(ELEC)=-14300.230 | | E(HARM)=0.000 E(CDIH)=4.559 E(NOE )=16.488 | ------------------------------------------------------------------------------- %atoms " -23 -THR -OG1 " and "WAT1-779 -TIP3-H2 " only 1.49 A apart %atoms " -30 -PRO -O " and "WAT1-1128-TIP3-H2 " only 1.47 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.30 A apart %atoms "WAT1-297 -TIP3-H1 " and "WAT1-303 -TIP3-H1 " only 1.36 A apart %atoms "WAT1-419 -TIP3-OH2 " and "WAT1-466 -TIP3-H1 " only 1.47 A apart NBONDS: found 659268 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -22 -ILE -O " and "WAT1-804 -TIP3-H1 " only 1.45 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.50 A apart %atoms " -63 -ILE -O " and "WAT1-694 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-122 -TIP3-OH2 " and "WAT1-155 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-260 -TIP3-H2 " and "WAT1-263 -TIP3-H2 " only 1.47 A apart NBONDS: found 659416 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -92 -ARG -O " and "WAT1-142 -TIP3-H1 " only 1.50 A apart %atoms " -95 -THR -OG1 " and "WAT1-624 -TIP3-H1 " only 1.40 A apart %atoms " -123 -ASP -OD2 " and "WAT1-297 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-425 -TIP3-H2 " and "WAT1-445 -TIP3-H2 " only 1.36 A apart NBONDS: found 659584 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=335.921 E(kin)=7829.222 temperature=475.052 | | Etotal =-7493.301 grad(E)=34.563 E(BOND)=2596.951 E(ANGL)=2005.694 | | E(DIHE)=1805.202 E(IMPR)=284.668 E(VDW )=410.343 E(ELEC)=-14609.949 | | E(HARM)=0.000 E(CDIH)=1.057 E(NOE )=12.733 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 86.4000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 16.8750 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 16.8750 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : -0.03619 -0.01162 -0.04828 ang. mom. [amu A/ps] : 168465.14999 191438.97370-215921.91447 kin. ener. [Kcal/mol] : 2.49524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=354.358 E(kin)=7407.310 temperature=449.452 | | Etotal =-7052.952 grad(E)=35.215 E(BOND)=2596.951 E(ANGL)=2303.709 | | E(DIHE)=1805.202 E(IMPR)=427.002 E(VDW )=410.343 E(ELEC)=-14609.949 | | E(HARM)=0.000 E(CDIH)=1.057 E(NOE )=12.733 | ------------------------------------------------------------------------------- %atoms " -2 -GLY -O " and "WAT1-539 -TIP3-H2 " only 1.47 A apart %atoms " -26 -VAL -O " and "WAT1-662 -TIP3-H1 " only 1.45 A apart %atoms " -69 -GLU -OE2 " and "WAT1-477 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-919 -TIP3-H1 " and "WAT1-1032-TIP3-H2 " only 1.47 A apart NBONDS: found 659638 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -30 -PRO -O " and "WAT1-1128-TIP3-H2 " only 1.48 A apart %atoms " -53 -ARG -HH22" and "WAT1-677 -TIP3-H2 " only 1.45 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.31 A apart NBONDS: found 659887 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -22 -ILE -O " and "WAT1-804 -TIP3-H1 " only 1.50 A apart %atoms " -38 -GLU -OE1 " and "WAT1-925 -TIP3-H1 " only 1.50 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.27 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.29 A apart %atoms "WAT1-63 -TIP3-H2 " and "WAT1-85 -TIP3-H2 " only 1.50 A apart NBONDS: found 660060 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-240.520 E(kin)=7369.812 temperature=447.176 | | Etotal =-7610.332 grad(E)=35.650 E(BOND)=2430.454 E(ANGL)=2126.617 | | E(DIHE)=1774.150 E(IMPR)=327.866 E(VDW )=368.083 E(ELEC)=-14653.151 | | E(HARM)=0.000 E(CDIH)=1.482 E(NOE )=14.166 | ------------------------------------------------------------------------------- %atoms " -44 -SER -OG " and "WAT1-1022-TIP3-H1 " only 1.41 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.38 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.21 A apart %atoms " -126 -LEU -OT1 " and "WAT1-340 -TIP3-H1 " only 1.49 A apart NBONDS: found 660173 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-101 -TIP3-H2 " and "WAT1-558 -TIP3-H2 " only 1.38 A apart NBONDS: found 660444 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -26 -VAL -O " and "WAT1-662 -TIP3-H1 " only 1.48 A apart NBONDS: found 660711 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-374.573 E(kin)=7373.704 temperature=447.413 | | Etotal =-7748.277 grad(E)=34.660 E(BOND)=2669.311 E(ANGL)=1891.411 | | E(DIHE)=1781.899 E(IMPR)=306.965 E(VDW )=269.989 E(ELEC)=-14681.588 | | E(HARM)=0.000 E(CDIH)=0.861 E(NOE )=12.875 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 103.680 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 25.3125 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 25.3125 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.05493 0.02893 -0.02543 ang. mom. [amu A/ps] : 23680.41476 -54666.49077-266739.51735 kin. ener. [Kcal/mol] : 2.97408 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-446.024 E(kin)=6862.013 temperature=416.365 | | Etotal =-7308.036 grad(E)=35.514 E(BOND)=2669.311 E(ANGL)=2178.169 | | E(DIHE)=1781.899 E(IMPR)=460.448 E(VDW )=269.989 E(ELEC)=-14681.588 | | E(HARM)=0.000 E(CDIH)=0.861 E(NOE )=12.875 | ------------------------------------------------------------------------------- %atoms " -12 -ASN -OD1 " and "WAT1-755 -TIP3-H2 " only 1.43 A apart %atoms " -64 -GLU -O " and "WAT1-694 -TIP3-H2 " only 1.47 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.36 A apart %atoms " -95 -THR -O " and "WAT1-400 -TIP3-H1 " only 1.40 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.36 A apart NBONDS: found 660738 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.30 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.17 A apart NBONDS: found 660903 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -29 -SER -O " and "WAT1-839 -TIP3-H1 " only 1.49 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.47 A apart %atoms " -89 -ALA -O " and "WAT1-68 -TIP3-H1 " only 1.49 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.17 A apart %atoms "WAT1-375 -TIP3-OH2 " and "WAT1-441 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-767 -TIP3-H2 " and "WAT1-778 -TIP3-H1 " only 1.43 A apart NBONDS: found 661055 intra-atom interactions NBONDS: found 6 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-926.599 E(kin)=7002.631 temperature=424.897 | | Etotal =-7929.230 grad(E)=35.403 E(BOND)=2423.656 E(ANGL)=1979.688 | | E(DIHE)=1773.950 E(IMPR)=350.084 E(VDW )=377.679 E(ELEC)=-14851.068 | | E(HARM)=0.000 E(CDIH)=3.687 E(NOE )=13.094 | ------------------------------------------------------------------------------- %atoms " -67 -TYR -OH " and "WAT1-494 -TIP3-H2 " only 1.47 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.35 A apart %atoms "WAT1-640 -TIP3-H1 " and "WAT1-673 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-1115-TIP3-H1 " and "WAT1-1124-TIP3-H1 " only 1.46 A apart NBONDS: found 661055 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -67 -TYR -OH " and "WAT1-494 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-640 -TIP3-H1 " and "WAT1-673 -TIP3-H1 " only 1.47 A apart NBONDS: found 661123 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1272.419 E(kin)=6989.539 temperature=424.103 | | Etotal =-8261.958 grad(E)=33.506 E(BOND)=2483.417 E(ANGL)=1770.633 | | E(DIHE)=1761.992 E(IMPR)=329.543 E(VDW )=400.645 E(ELEC)=-15019.962 | | E(HARM)=0.000 E(CDIH)=1.865 E(NOE )=9.910 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 124.416 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 37.9688 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 37.9688 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.01787 -0.01378 0.02619 ang. mom. [amu A/ps] :-306081.84211 179629.99710 335126.98038 kin. ener. [Kcal/mol] : 0.78982 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-1282.104 E(kin)=6543.654 temperature=397.048 | | Etotal =-7825.758 grad(E)=34.493 E(BOND)=2483.417 E(ANGL)=2042.061 | | E(DIHE)=1761.992 E(IMPR)=494.315 E(VDW )=400.645 E(ELEC)=-15019.962 | | E(HARM)=0.000 E(CDIH)=1.865 E(NOE )=9.910 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -HG1 " and "WAT1-268 -TIP3-H2 " only 1.41 A apart NBONDS: found 661204 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -12 -ASN -HD22" and "WAT1-1062-TIP3-H1 " only 1.46 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.47 A apart %atoms " -56 -GLU -HG1 " and "WAT1-268 -TIP3-H2 " only 1.36 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.35 A apart %atoms " -125 -GLY -HA1 " and "WAT1-347 -TIP3-H1 " only 1.33 A apart NBONDS: found 660813 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1856.829 E(kin)=6567.280 temperature=398.481 | | Etotal =-8424.110 grad(E)=34.326 E(BOND)=2278.861 E(ANGL)=1792.973 | | E(DIHE)=1771.766 E(IMPR)=337.753 E(VDW )=433.638 E(ELEC)=-15057.827 | | E(HARM)=0.000 E(CDIH)=3.760 E(NOE )=14.966 | ------------------------------------------------------------------------------- %atoms " -23 -THR -O " and "WAT1-824 -TIP3-H2 " only 1.50 A apart %atoms " -33 -THR -OG1 " and "WAT1-1154-TIP3-H1 " only 1.50 A apart %atoms " -56 -GLU -HG1 " and "WAT1-268 -TIP3-H2 " only 1.44 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.43 A apart %atoms " -95 -THR -OG1 " and "WAT1-624 -TIP3-H1 " only 1.49 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.49 A apart %atoms " -123 -ASP -OD1 " and "WAT1-194 -TIP3-H2 " only 1.47 A apart %atoms " -125 -GLY -HA1 " and "WAT1-347 -TIP3-H1 " only 1.41 A apart NBONDS: found 660666 intra-atom interactions NBONDS: found 8 nonbonded violations %atoms " -23 -THR -O " and "WAT1-824 -TIP3-H2 " only 1.49 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.40 A apart %atoms " -103 -GLN -OE1 " and "WAT1-886 -TIP3-H1 " only 1.48 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.45 A apart NBONDS: found 660346 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.43 A apart %atoms "WAT1-725 -TIP3-H1 " and "WAT1-748 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-1100-TIP3-H2 " and "WAT1-1132-TIP3-H1 " only 1.48 A apart NBONDS: found 660566 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2028.372 E(kin)=6650.319 temperature=403.520 | | Etotal =-8678.691 grad(E)=32.797 E(BOND)=2372.625 E(ANGL)=1638.166 | | E(DIHE)=1763.858 E(IMPR)=323.473 E(VDW )=416.007 E(ELEC)=-15203.777 | | E(HARM)=0.000 E(CDIH)=1.059 E(NOE )=9.899 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 149.299 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 56.9531 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 56.9531 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.02364 0.02203 0.00309 ang. mom. [amu A/ps] : 192550.93921-367499.39780-412189.03571 kin. ener. [Kcal/mol] : 0.69632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-2046.111 E(kin)=6225.841 temperature=377.764 | | Etotal =-8271.952 grad(E)=33.955 E(BOND)=2372.625 E(ANGL)=1883.169 | | E(DIHE)=1763.858 E(IMPR)=485.209 E(VDW )=416.007 E(ELEC)=-15203.777 | | E(HARM)=0.000 E(CDIH)=1.059 E(NOE )=9.899 | ------------------------------------------------------------------------------- %atoms "WAT1-793 -TIP3-H1 " and "WAT1-835 -TIP3-H2 " only 1.47 A apart NBONDS: found 660580 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -23 -THR -OG1 " and "WAT1-779 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-147 -TIP3-OH2 " and "WAT1-163 -TIP3-H2 " only 1.49 A apart NBONDS: found 660820 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 661340 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2703.112 E(kin)=6153.397 temperature=373.368 | | Etotal =-8856.510 grad(E)=33.182 E(BOND)=2188.559 E(ANGL)=1714.399 | | E(DIHE)=1764.003 E(IMPR)=336.651 E(VDW )=469.965 E(ELEC)=-15345.574 | | E(HARM)=0.000 E(CDIH)=0.779 E(NOE )=14.708 | ------------------------------------------------------------------------------- %atoms " -16 -GLN -HB1 " and "WAT1-723 -TIP3-H1 " only 1.49 A apart NBONDS: found 661807 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -16 -GLN -HB1 " and "WAT1-723 -TIP3-H1 " only 1.49 A apart %atoms " -59 -LEU -HD23" and "WAT1-220 -TIP3-H1 " only 1.46 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.44 A apart %atoms " -125 -GLY -O " and "WAT1-333 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-135 -TIP3-H1 " and "WAT1-166 -TIP3-H2 " only 1.38 A apart NBONDS: found 662447 intra-atom interactions NBONDS: found 5 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2916.520 E(kin)=6170.189 temperature=374.387 | | Etotal =-9086.709 grad(E)=31.690 E(BOND)=2251.393 E(ANGL)=1571.899 | | E(DIHE)=1765.849 E(IMPR)=319.735 E(VDW )=477.984 E(ELEC)=-15483.643 | | E(HARM)=0.000 E(CDIH)=0.114 E(NOE )=9.959 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 179.159 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 85.4297 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 85.4297 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : -0.02323 -0.01472 0.04021 ang. mom. [amu A/ps] : 126252.76082 -63244.03758 181435.82635 kin. ener. [Kcal/mol] : 1.56825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-2996.097 E(kin)=5688.777 temperature=345.177 | | Etotal =-8684.874 grad(E)=33.102 E(BOND)=2251.393 E(ANGL)=1813.867 | | E(DIHE)=1765.849 E(IMPR)=479.603 E(VDW )=477.984 E(ELEC)=-15483.643 | | E(HARM)=0.000 E(CDIH)=0.114 E(NOE )=9.959 | ------------------------------------------------------------------------------- %atoms " -126 -LEU -OT1 " and "WAT1-340 -TIP3-H1 " only 1.49 A apart NBONDS: found 662886 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -22 -ILE -O " and "WAT1-804 -TIP3-H1 " only 1.44 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.47 A apart NBONDS: found 662687 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.33 A apart %atoms " -99 -ASN -OD1 " and "WAT1-393 -TIP3-H2 " only 1.49 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.45 A apart NBONDS: found 663076 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3561.260 E(kin)=5672.126 temperature=344.166 | | Etotal =-9233.386 grad(E)=33.808 E(BOND)=2163.349 E(ANGL)=1623.359 | | E(DIHE)=1773.450 E(IMPR)=310.611 E(VDW )=501.090 E(ELEC)=-15614.535 | | E(HARM)=0.000 E(CDIH)=0.859 E(NOE )=8.431 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.44 A apart %atoms " -103 -GLN -OE1 " and "WAT1-886 -TIP3-H1 " only 1.48 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.26 A apart NBONDS: found 663662 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -103 -GLN -OE1 " and "WAT1-886 -TIP3-H1 " only 1.48 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.30 A apart NBONDS: found 664053 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3689.219 E(kin)=5858.395 temperature=355.469 | | Etotal =-9547.614 grad(E)=31.219 E(BOND)=2052.051 E(ANGL)=1487.738 | | E(DIHE)=1764.555 E(IMPR)=312.059 E(VDW )=521.121 E(ELEC)=-15697.814 | | E(HARM)=0.000 E(CDIH)=0.564 E(NOE )=12.113 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 214.991 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 128.145 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.02179 -0.04229 -0.02496 ang. mom. [amu A/ps] :-268234.47351-311199.46294 -47637.91467 kin. ener. [Kcal/mol] : 1.90695 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-3824.325 E(kin)=5364.285 temperature=325.488 | | Etotal =-9188.610 grad(E)=32.902 E(BOND)=2052.051 E(ANGL)=1714.515 | | E(DIHE)=1764.555 E(IMPR)=444.286 E(VDW )=521.121 E(ELEC)=-15697.814 | | E(HARM)=0.000 E(CDIH)=0.564 E(NOE )=12.113 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.40 A apart %atoms " -68 -PRO -HB2 " and "WAT1-691 -TIP3-H1 " only 1.43 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.31 A apart NBONDS: found 664782 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.39 A apart %atoms " -77 -LEU -HD12" and "WAT1-407 -TIP3-H1 " only 1.47 A apart %atoms " -123 -ASP -HB2 " and "WAT1-308 -TIP3-H1 " only 1.46 A apart NBONDS: found 665095 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4395.729 E(kin)=5325.358 temperature=323.126 | | Etotal =-9721.087 grad(E)=32.489 E(BOND)=1984.609 E(ANGL)=1482.031 | | E(DIHE)=1751.471 E(IMPR)=287.263 E(VDW )=551.326 E(ELEC)=-15789.068 | | E(HARM)=0.000 E(CDIH)=4.198 E(NOE )=7.082 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.41 A apart NBONDS: found 665443 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 665978 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-4541.250 E(kin)=5366.770 temperature=325.638 | | Etotal =-9908.020 grad(E)=30.765 E(BOND)=2035.400 E(ANGL)=1378.843 | | E(DIHE)=1759.791 E(IMPR)=303.042 E(VDW )=550.170 E(ELEC)=-15944.556 | | E(HARM)=0.000 E(CDIH)=0.837 E(NOE )=8.453 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 257.989 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 192.217 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.01273 -0.00234 0.00050 ang. mom. [amu A/ps] : 307856.32637 260819.86612-193646.55450 kin. ener. [Kcal/mol] : 0.11081 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-4617.561 E(kin)=4966.384 temperature=301.344 | | Etotal =-9583.945 grad(E)=32.843 E(BOND)=2035.400 E(ANGL)=1591.974 | | E(DIHE)=1759.791 E(IMPR)=413.985 E(VDW )=550.170 E(ELEC)=-15944.556 | | E(HARM)=0.000 E(CDIH)=0.837 E(NOE )=8.453 | ------------------------------------------------------------------------------- NBONDS: found 666266 intra-atom interactions NBONDS: found 666360 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-5237.612 E(kin)=4898.250 temperature=297.210 | | Etotal =-10135.861 grad(E)=32.523 E(BOND)=1903.329 E(ANGL)=1440.372 | | E(DIHE)=1741.186 E(IMPR)=289.183 E(VDW )=518.237 E(ELEC)=-16036.999 | | E(HARM)=0.000 E(CDIH)=2.354 E(NOE )=6.476 | ------------------------------------------------------------------------------- %atoms " -23 -THR -OG1 " and "WAT1-779 -TIP3-H2 " only 1.49 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.46 A apart NBONDS: found 666586 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -24 -LEU -HD22" and "WAT1-349 -TIP3-H1 " only 1.48 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.45 A apart NBONDS: found 667129 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5395.954 E(kin)=5050.098 temperature=306.424 | | Etotal =-10446.051 grad(E)=30.198 E(BOND)=1914.466 E(ANGL)=1261.853 | | E(DIHE)=1760.025 E(IMPR)=299.664 E(VDW )=591.639 E(ELEC)=-16284.929 | | E(HARM)=0.000 E(CDIH)=1.929 E(NOE )=9.303 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 309.587 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 288.325 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.00109 0.03562 -0.01165 ang. mom. [amu A/ps] : 47965.67196-101240.06667-174870.52744 kin. ener. [Kcal/mol] : 0.92893 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-5583.415 E(kin)=4559.962 temperature=276.684 | | Etotal =-10143.377 grad(E)=32.634 E(BOND)=1914.466 E(ANGL)=1452.859 | | E(DIHE)=1760.025 E(IMPR)=411.332 E(VDW )=591.639 E(ELEC)=-16284.929 | | E(HARM)=0.000 E(CDIH)=1.929 E(NOE )=9.303 | ------------------------------------------------------------------------------- %atoms " -23 -THR -OG1 " and "WAT1-779 -TIP3-H2 " only 1.47 A apart %atoms " -24 -LEU -HD22" and "WAT1-349 -TIP3-H1 " only 1.36 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.44 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.35 A apart %atoms " -67 -TYR -HD2 " and "WAT1-488 -TIP3-H1 " only 1.39 A apart NBONDS: found 667674 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -24 -LEU -HD22" and "WAT1-349 -TIP3-H1 " only 1.38 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.27 A apart %atoms " -66 -VAL -O " and "WAT1-669 -TIP3-H1 " only 1.50 A apart %atoms " -67 -TYR -HD2 " and "WAT1-488 -TIP3-H1 " only 1.35 A apart NBONDS: found 667982 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6085.354 E(kin)=4527.653 temperature=274.723 | | Etotal =-10613.008 grad(E)=32.347 E(BOND)=1766.112 E(ANGL)=1298.833 | | E(DIHE)=1759.190 E(IMPR)=284.685 E(VDW )=631.619 E(ELEC)=-16360.586 | | E(HARM)=0.000 E(CDIH)=0.779 E(NOE )=6.360 | ------------------------------------------------------------------------------- %atoms " -24 -LEU -HD22" and "WAT1-349 -TIP3-H1 " only 1.48 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.49 A apart %atoms " -67 -TYR -HD2 " and "WAT1-488 -TIP3-H1 " only 1.35 A apart NBONDS: found 668369 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -67 -TYR -HD2 " and "WAT1-488 -TIP3-H1 " only 1.44 A apart NBONDS: found 668822 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6404.786 E(kin)=4629.708 temperature=280.916 | | Etotal =-11034.494 grad(E)=30.132 E(BOND)=1796.836 E(ANGL)=1136.378 | | E(DIHE)=1765.083 E(IMPR)=268.033 E(VDW )=741.569 E(ELEC)=-16753.706 | | E(HARM)=0.000 E(CDIH)=2.610 E(NOE )=8.703 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 371.504 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 432.488 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : -0.01002 -0.01509 -0.00689 ang. mom. [amu A/ps] : 147748.69904 218308.93451 -43372.53825 kin. ener. [Kcal/mol] : 0.24809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-6617.786 E(kin)=4140.659 temperature=251.242 | | Etotal =-10758.446 grad(E)=32.903 E(BOND)=1796.836 E(ANGL)=1316.110 | | E(DIHE)=1765.083 E(IMPR)=364.350 E(VDW )=741.569 E(ELEC)=-16753.706 | | E(HARM)=0.000 E(CDIH)=2.610 E(NOE )=8.703 | ------------------------------------------------------------------------------- %atoms " -23 -THR -OG1 " and "WAT1-779 -TIP3-H2 " only 1.48 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.35 A apart %atoms " -67 -TYR -HD2 " and "WAT1-488 -TIP3-H1 " only 1.45 A apart NBONDS: found 669204 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7087.822 E(kin)=4095.045 temperature=248.474 | | Etotal =-11182.866 grad(E)=32.070 E(BOND)=1702.797 E(ANGL)=1180.695 | | E(DIHE)=1753.360 E(IMPR)=266.896 E(VDW )=718.410 E(ELEC)=-16814.674 | | E(HARM)=0.000 E(CDIH)=0.339 E(NOE )=9.310 | ------------------------------------------------------------------------------- %atoms " -12 -ASN -OD1 " and "WAT1-1092-TIP3-H1 " only 1.50 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.26 A apart %atoms "WAT1-927 -TIP3-H2 " and "WAT1-960 -TIP3-OH2 " only 1.48 A apart NBONDS: found 669533 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.37 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.28 A apart NBONDS: found 669925 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7264.629 E(kin)=4180.218 temperature=253.642 | | Etotal =-11444.847 grad(E)=30.762 E(BOND)=1715.794 E(ANGL)=1056.594 | | E(DIHE)=1753.720 E(IMPR)=248.077 E(VDW )=713.784 E(ELEC)=-16938.462 | | E(HARM)=0.000 E(CDIH)=0.917 E(NOE )=4.730 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 445.805 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 500.000 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.00947 0.00660 0.00492 ang. mom. [amu A/ps] : 133099.86931 62246.68322 233697.19021 kin. ener. [Kcal/mol] : 0.10398 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-7576.497 E(kin)=3677.820 temperature=223.158 | | Etotal =-11254.317 grad(E)=33.219 E(BOND)=1715.794 E(ANGL)=1219.264 | | E(DIHE)=1753.720 E(IMPR)=275.936 E(VDW )=713.784 E(ELEC)=-16938.462 | | E(HARM)=0.000 E(CDIH)=0.917 E(NOE )=4.730 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.39 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.22 A apart %atoms " -77 -LEU -HD12" and "WAT1-407 -TIP3-H1 " only 1.49 A apart NBONDS: found 670655 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.43 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.20 A apart NBONDS: found 671254 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8022.307 E(kin)=3732.363 temperature=226.468 | | Etotal =-11754.670 grad(E)=32.075 E(BOND)=1491.508 E(ANGL)=1098.547 | | E(DIHE)=1748.467 E(IMPR)=233.216 E(VDW )=659.070 E(ELEC)=-16991.789 | | E(HARM)=0.000 E(CDIH)=0.099 E(NOE )=6.211 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.47 A apart %atoms " -99 -ASN -OD1 " and "WAT1-393 -TIP3-H2 " only 1.50 A apart NBONDS: found 671836 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.47 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.49 A apart NBONDS: found 672751 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-8239.552 E(kin)=3726.007 temperature=226.082 | | Etotal =-11965.559 grad(E)=30.335 E(BOND)=1540.062 E(ANGL)=1002.922 | | E(DIHE)=1744.355 E(IMPR)=215.675 E(VDW )=777.564 E(ELEC)=-17255.391 | | E(HARM)=0.000 E(CDIH)=0.391 E(NOE )=8.861 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 500.000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 500.000 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : -0.01970 0.01403 -0.00258 ang. mom. [amu A/ps] :-118657.75346 184890.90291 -23525.76185 kin. ener. [Kcal/mol] : 0.39077 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-8553.624 E(kin)=3316.537 temperature=201.237 | | Etotal =-11870.161 grad(E)=31.723 E(BOND)=1540.062 E(ANGL)=1098.320 | | E(DIHE)=1744.355 E(IMPR)=215.675 E(VDW )=777.564 E(ELEC)=-17255.391 | | E(HARM)=0.000 E(CDIH)=0.391 E(NOE )=8.861 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.40 A apart NBONDS: found 673142 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.25 A apart NBONDS: found 673071 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8960.393 E(kin)=3317.055 temperature=201.268 | | Etotal =-12277.449 grad(E)=30.755 E(BOND)=1404.476 E(ANGL)=983.397 | | E(DIHE)=1758.915 E(IMPR)=210.826 E(VDW )=824.740 E(ELEC)=-17470.032 | | E(HARM)=0.000 E(CDIH)=1.289 E(NOE )=8.941 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.24 A apart %atoms " -124 -ILE -HG22" and "WAT1-313 -TIP3-H1 " only 1.47 A apart NBONDS: found 673524 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.39 A apart NBONDS: found 674136 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-9209.011 E(kin)=3304.996 temperature=200.537 | | Etotal =-12514.007 grad(E)=29.724 E(BOND)=1486.187 E(ANGL)=916.526 | | E(DIHE)=1752.209 E(IMPR)=196.309 E(VDW )=914.852 E(ELEC)=-17787.011 | | E(HARM)=0.000 E(CDIH)=1.261 E(NOE )=5.661 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 500.000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 500.000 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : -0.00254 0.00831 -0.01855 ang. mom. [amu A/ps] : 217060.21702 49192.78795 88293.82123 kin. ener. [Kcal/mol] : 0.27718 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-9653.314 E(kin)=2860.693 temperature=173.578 | | Etotal =-12514.007 grad(E)=29.724 E(BOND)=1486.187 E(ANGL)=916.526 | | E(DIHE)=1752.209 E(IMPR)=196.309 E(VDW )=914.852 E(ELEC)=-17787.011 | | E(HARM)=0.000 E(CDIH)=1.261 E(NOE )=5.661 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.48 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.30 A apart NBONDS: found 674307 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9958.519 E(kin)=2906.867 temperature=176.379 | | Etotal =-12865.386 grad(E)=28.852 E(BOND)=1372.851 E(ANGL)=861.313 | | E(DIHE)=1737.188 E(IMPR)=178.683 E(VDW )=850.548 E(ELEC)=-17876.407 | | E(HARM)=0.000 E(CDIH)=0.219 E(NOE )=10.218 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.27 A apart NBONDS: found 674478 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.41 A apart NBONDS: found 675367 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10095.457 E(kin)=2875.652 temperature=174.485 | | Etotal =-12971.109 grad(E)=29.037 E(BOND)=1416.368 E(ANGL)=846.704 | | E(DIHE)=1736.460 E(IMPR)=172.465 E(VDW )=851.765 E(ELEC)=-17999.972 | | E(HARM)=0.000 E(CDIH)=0.249 E(NOE )=4.852 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 500.000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 500.000 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.00963 0.01489 0.00500 ang. mom. [amu A/ps] :-327016.96671 119713.67203 113259.59823 kin. ener. [Kcal/mol] : 0.22429 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-10507.914 E(kin)=2463.195 temperature=149.459 | | Etotal =-12971.109 grad(E)=29.037 E(BOND)=1416.368 E(ANGL)=846.704 | | E(DIHE)=1736.460 E(IMPR)=172.465 E(VDW )=851.765 E(ELEC)=-17999.972 | | E(HARM)=0.000 E(CDIH)=0.249 E(NOE )=4.852 | ------------------------------------------------------------------------------- %atoms " -25 -GLY -O " and "WAT1-685 -TIP3-H2 " only 1.49 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.32 A apart NBONDS: found 675792 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10874.153 E(kin)=2521.322 temperature=152.986 | | Etotal =-13395.474 grad(E)=27.276 E(BOND)=1248.924 E(ANGL)=764.894 | | E(DIHE)=1732.073 E(IMPR)=158.745 E(VDW )=972.760 E(ELEC)=-18277.833 | | E(HARM)=0.000 E(CDIH)=0.218 E(NOE )=4.743 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.29 A apart NBONDS: found 676687 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.45 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.37 A apart NBONDS: found 677869 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10968.101 E(kin)=2488.409 temperature=150.989 | | Etotal =-13456.511 grad(E)=28.229 E(BOND)=1316.191 E(ANGL)=745.713 | | E(DIHE)=1727.642 E(IMPR)=164.270 E(VDW )=966.525 E(ELEC)=-18383.796 | | E(HARM)=0.000 E(CDIH)=1.019 E(NOE )=5.926 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 500.000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 500.000 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : -0.02195 -0.00346 0.00803 ang. mom. [amu A/ps] : -32874.21811 -83330.70156 -24677.87010 kin. ener. [Kcal/mol] : 0.36886 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-11403.271 E(kin)=2053.240 temperature=124.584 | | Etotal =-13456.511 grad(E)=28.229 E(BOND)=1316.191 E(ANGL)=745.713 | | E(DIHE)=1727.642 E(IMPR)=164.270 E(VDW )=966.525 E(ELEC)=-18383.796 | | E(HARM)=0.000 E(CDIH)=1.019 E(NOE )=5.926 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.45 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.40 A apart NBONDS: found 678511 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11803.212 E(kin)=2102.563 temperature=127.577 | | Etotal =-13905.775 grad(E)=25.949 E(BOND)=1166.228 E(ANGL)=671.882 | | E(DIHE)=1727.656 E(IMPR)=145.645 E(VDW )=939.327 E(ELEC)=-18561.098 | | E(HARM)=0.000 E(CDIH)=0.947 E(NOE )=3.639 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.33 A apart NBONDS: found 679242 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-11922.957 E(kin)=2059.435 temperature=124.960 | | Etotal =-13982.392 grad(E)=26.108 E(BOND)=1185.579 E(ANGL)=665.499 | | E(DIHE)=1717.999 E(IMPR)=146.448 E(VDW )=1026.281 E(ELEC)=-18727.205 | | E(HARM)=0.000 E(CDIH)=0.460 E(NOE )=2.546 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 500.000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 500.000 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.00266 -0.00118 -0.01308 ang. mom. [amu A/ps] : 28880.98410 161713.48673-117824.35799 kin. ener. [Kcal/mol] : 0.11866 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-12320.734 E(kin)=1661.658 temperature=100.824 | | Etotal =-13982.392 grad(E)=26.108 E(BOND)=1185.579 E(ANGL)=665.499 | | E(DIHE)=1717.999 E(IMPR)=146.448 E(VDW )=1026.281 E(ELEC)=-18727.205 | | E(HARM)=0.000 E(CDIH)=0.460 E(NOE )=2.546 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.45 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.35 A apart NBONDS: found 680531 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12727.526 E(kin)=1691.668 temperature=102.645 | | Etotal =-14419.194 grad(E)=23.397 E(BOND)=1053.739 E(ANGL)=553.286 | | E(DIHE)=1717.012 E(IMPR)=130.771 E(VDW )=993.040 E(ELEC)=-18873.719 | | E(HARM)=0.000 E(CDIH)=0.407 E(NOE )=6.271 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.47 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.40 A apart NBONDS: found 681461 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12848.983 E(kin)=1633.328 temperature=99.105 | | Etotal =-14482.311 grad(E)=24.225 E(BOND)=1104.460 E(ANGL)=566.910 | | E(DIHE)=1717.314 E(IMPR)=131.697 E(VDW )=1051.886 E(ELEC)=-19061.480 | | E(HARM)=0.000 E(CDIH)=0.744 E(NOE )=6.157 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 500.000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 500.000 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.00766 0.00965 0.01078 ang. mom. [amu A/ps] : 108550.65346 37416.42041 -19892.33443 kin. ener. [Kcal/mol] : 0.17715 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-13245.009 E(kin)=1237.302 temperature=75.076 | | Etotal =-14482.311 grad(E)=24.225 E(BOND)=1104.460 E(ANGL)=566.910 | | E(DIHE)=1717.314 E(IMPR)=131.697 E(VDW )=1051.886 E(ELEC)=-19061.480 | | E(HARM)=0.000 E(CDIH)=0.744 E(NOE )=6.157 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.41 A apart NBONDS: found 682827 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13644.264 E(kin)=1277.174 temperature=77.495 | | Etotal =-14921.438 grad(E)=20.547 E(BOND)=949.807 E(ANGL)=475.054 | | E(DIHE)=1708.006 E(IMPR)=109.962 E(VDW )=1057.843 E(ELEC)=-19228.022 | | E(HARM)=0.000 E(CDIH)=0.686 E(NOE )=5.225 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.40 A apart NBONDS: found 683609 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-13740.602 E(kin)=1226.295 temperature=74.408 | | Etotal =-14966.897 grad(E)=21.818 E(BOND)=968.266 E(ANGL)=483.726 | | E(DIHE)=1705.014 E(IMPR)=109.669 E(VDW )=1130.033 E(ELEC)=-19366.455 | | E(HARM)=0.000 E(CDIH)=0.023 E(NOE )=2.827 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 500.000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 500.000 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.00166 -0.00193 -0.00136 ang. mom. [amu A/ps] : 48091.00655 98148.63988 73862.66533 kin. ener. [Kcal/mol] : 0.00552 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-14144.789 E(kin)=822.108 temperature=49.883 | | Etotal =-14966.897 grad(E)=21.818 E(BOND)=968.266 E(ANGL)=483.726 | | E(DIHE)=1705.014 E(IMPR)=109.669 E(VDW )=1130.033 E(ELEC)=-19366.455 | | E(HARM)=0.000 E(CDIH)=0.023 E(NOE )=2.827 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14554.431 E(kin)=874.195 temperature=53.043 | | Etotal =-15428.626 grad(E)=17.252 E(BOND)=838.490 E(ANGL)=362.833 | | E(DIHE)=1700.843 E(IMPR)=89.223 E(VDW )=1124.309 E(ELEC)=-19549.362 | | E(HARM)=0.000 E(CDIH)=0.162 E(NOE )=4.876 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.46 A apart %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.33 A apart NBONDS: found 685079 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14629.150 E(kin)=817.210 temperature=49.586 | | Etotal =-15446.361 grad(E)=18.597 E(BOND)=864.805 E(ANGL)=380.984 | | E(DIHE)=1699.604 E(IMPR)=89.692 E(VDW )=1191.978 E(ELEC)=-19678.278 | | E(HARM)=0.000 E(CDIH)=0.398 E(NOE )=4.457 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as true CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) EVALUATE: symbol $KANGLE set to 500.000 (real) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) EVALUATE: symbol $KIMPRO set to 500.000 (real) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) EVALUATE: symbol $KOMEGA set to 100.000 (real) CNSsolve> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 SELRPN: 1980 atoms have been selected out of 5529 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 SELRPN: 5529 atoms have been selected out of 5529 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 SELRPN: 126 atoms have been selected out of 5529 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 velocity [A/ps] : 0.00061 -0.00317 -0.00444 ang. mom. [amu A/ps] : 8723.19655 47738.93382 -45959.48975 kin. ener. [Kcal/mol] : 0.01991 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=-15033.669 E(kin)=412.692 temperature=25.041 | | Etotal =-15446.361 grad(E)=18.597 E(BOND)=864.805 E(ANGL)=380.984 | | E(DIHE)=1699.604 E(IMPR)=89.692 E(VDW )=1191.978 E(ELEC)=-19678.278 | | E(HARM)=0.000 E(CDIH)=0.398 E(NOE )=4.457 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15436.770 E(kin)=462.709 temperature=28.076 | | Etotal =-15899.480 grad(E)=12.814 E(BOND)=726.843 E(ANGL)=260.250 | | E(DIHE)=1699.130 E(IMPR)=69.079 E(VDW )=1212.225 E(ELEC)=-19871.130 | | E(HARM)=0.000 E(CDIH)=0.261 E(NOE )=3.862 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.40 A apart NBONDS: found 687583 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-15535.683 E(kin)=419.314 temperature=25.443 | | Etotal =-15954.997 grad(E)=13.654 E(BOND)=719.912 E(ANGL)=270.885 | | E(DIHE)=1696.897 E(IMPR)=67.466 E(VDW )=1259.854 E(ELEC)=-19972.993 | | E(HARM)=0.000 E(CDIH)=0.178 E(NOE )=2.803 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.81954 -27.94194 22.68341 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 CNSsolve> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.00000 (real) CNSsolve> end loop cool CNSsolve> while ($bath ge 25) loop cool NEXTCD: condition evaluated as false CNSsolve> evaluate ($kangle = min(500,$kangle * 1.2)) CNSsolve> evaluate ($kimpro = min(500,$kimpro * 1.5)) CNSsolve> evaluate ($komega = min($finomega,$komega * 1.5)) CNSsolve> parameter CNSsolve> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN CNSsolve> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN CNSsolve> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN CNSsolve> end CNSsolve> do (vx=maxwell($bath)) (all) CNSsolve> do (vy=maxwell($bath)) (all) CNSsolve> do (vz=maxwell($bath)) (all) CNSsolve> dynamics cartesian CNSsolve> nstep=$coolcycl timest=0.004{ps} CNSsolve> temperature=$bath tcoupling = true CNSsolve> nprint=50 CNSsolve> end CNSsolve> evaluate ($bath = $bath - 25) CNSsolve> end loop cool CNSsolve> CNSsolve> {* -- final minimization: -- *} CNSsolve> mini powell nstep 200 end POWELL: number of degrees of freedom= 16587 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15954.997 grad(E)=13.654 E(BOND)=719.912 E(ANGL)=270.885 | | E(DIHE)=1696.897 E(IMPR)=67.466 E(VDW )=1259.854 E(ELEC)=-19972.993 | | E(HARM)=0.000 E(CDIH)=0.178 E(NOE )=2.803 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15968.367 grad(E)=13.089 E(BOND)=714.750 E(ANGL)=264.274 | | E(DIHE)=1696.903 E(IMPR)=66.013 E(VDW )=1259.778 E(ELEC)=-19973.068 | | E(HARM)=0.000 E(CDIH)=0.179 E(NOE )=2.803 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-16063.102 grad(E)=8.494 E(BOND)=676.510 E(ANGL)=217.567 | | E(DIHE)=1697.010 E(IMPR)=57.407 E(VDW )=1259.158 E(ELEC)=-19973.747 | | E(HARM)=0.000 E(CDIH)=0.189 E(NOE )=2.805 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16118.929 grad(E)=7.067 E(BOND)=646.436 E(ANGL)=190.650 | | E(DIHE)=1697.377 E(IMPR)=59.981 E(VDW )=1258.417 E(ELEC)=-19974.804 | | E(HARM)=0.000 E(CDIH)=0.205 E(NOE )=2.809 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-16153.230 grad(E)=7.628 E(BOND)=621.804 E(ANGL)=180.923 | | E(DIHE)=1697.446 E(IMPR)=63.179 E(VDW )=1257.643 E(ELEC)=-19977.257 | | E(HARM)=0.000 E(CDIH)=0.226 E(NOE )=2.805 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-16154.956 grad(E)=6.130 E(BOND)=625.118 E(ANGL)=181.560 | | E(DIHE)=1697.428 E(IMPR)=56.963 E(VDW )=1257.763 E(ELEC)=-19976.815 | | E(HARM)=0.000 E(CDIH)=0.222 E(NOE )=2.805 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16190.403 grad(E)=3.326 E(BOND)=606.809 E(ANGL)=175.145 | | E(DIHE)=1697.245 E(IMPR)=49.746 E(VDW )=1257.060 E(ELEC)=-19979.436 | | E(HARM)=0.000 E(CDIH)=0.237 E(NOE )=2.791 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-16194.110 grad(E)=3.956 E(BOND)=603.158 E(ANGL)=176.231 | | E(DIHE)=1697.175 E(IMPR)=50.082 E(VDW )=1256.819 E(ELEC)=-19980.605 | | E(HARM)=0.000 E(CDIH)=0.245 E(NOE )=2.785 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-16211.155 grad(E)=3.809 E(BOND)=595.471 E(ANGL)=169.040 | | E(DIHE)=1697.015 E(IMPR)=51.058 E(VDW )=1256.186 E(ELEC)=-19982.916 | | E(HARM)=0.000 E(CDIH)=0.235 E(NOE )=2.756 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-16211.190 grad(E)=3.985 E(BOND)=595.326 E(ANGL)=168.868 | | E(DIHE)=1697.009 E(IMPR)=51.484 E(VDW )=1256.160 E(ELEC)=-19983.026 | | E(HARM)=0.000 E(CDIH)=0.235 E(NOE )=2.755 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16218.801 grad(E)=4.522 E(BOND)=594.705 E(ANGL)=165.476 | | E(DIHE)=1696.937 E(IMPR)=52.010 E(VDW )=1255.349 E(ELEC)=-19986.205 | | E(HARM)=0.000 E(CDIH)=0.210 E(NOE )=2.716 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16222.179 grad(E)=2.538 E(BOND)=593.466 E(ANGL)=165.431 | | E(DIHE)=1696.957 E(IMPR)=48.483 E(VDW )=1255.607 E(ELEC)=-19985.071 | | E(HARM)=0.000 E(CDIH)=0.219 E(NOE )=2.729 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16228.672 grad(E)=1.618 E(BOND)=591.837 E(ANGL)=163.370 | | E(DIHE)=1696.924 E(IMPR)=47.543 E(VDW )=1255.070 E(ELEC)=-19986.340 | | E(HARM)=0.000 E(CDIH)=0.208 E(NOE )=2.716 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16230.381 grad(E)=2.079 E(BOND)=591.594 E(ANGL)=163.040 | | E(DIHE)=1696.906 E(IMPR)=47.934 E(VDW )=1254.646 E(ELEC)=-19987.405 | | E(HARM)=0.000 E(CDIH)=0.199 E(NOE )=2.705 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16235.198 grad(E)=2.476 E(BOND)=591.119 E(ANGL)=162.575 | | E(DIHE)=1696.904 E(IMPR)=47.866 E(VDW )=1253.592 E(ELEC)=-19990.130 | | E(HARM)=0.000 E(CDIH)=0.189 E(NOE )=2.687 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16235.274 grad(E)=2.190 E(BOND)=591.071 E(ANGL)=162.513 | | E(DIHE)=1696.904 E(IMPR)=47.483 E(VDW )=1253.705 E(ELEC)=-19989.829 | | E(HARM)=0.000 E(CDIH)=0.190 E(NOE )=2.689 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-16242.028 grad(E)=1.587 E(BOND)=591.209 E(ANGL)=161.540 | | E(DIHE)=1696.864 E(IMPR)=46.584 E(VDW )=1252.388 E(ELEC)=-19993.470 | | E(HARM)=0.000 E(CDIH)=0.185 E(NOE )=2.670 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16243.170 grad(E)=2.180 E(BOND)=592.248 E(ANGL)=161.845 | | E(DIHE)=1696.846 E(IMPR)=47.120 E(VDW )=1251.628 E(ELEC)=-19995.700 | | E(HARM)=0.000 E(CDIH)=0.183 E(NOE )=2.660 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16251.482 grad(E)=1.875 E(BOND)=594.501 E(ANGL)=161.226 | | E(DIHE)=1696.822 E(IMPR)=46.462 E(VDW )=1249.127 E(ELEC)=-20002.424 | | E(HARM)=0.000 E(CDIH)=0.171 E(NOE )=2.633 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16251.514 grad(E)=1.994 E(BOND)=594.815 E(ANGL)=161.352 | | E(DIHE)=1696.822 E(IMPR)=46.591 E(VDW )=1248.973 E(ELEC)=-20002.868 | | E(HARM)=0.000 E(CDIH)=0.170 E(NOE )=2.632 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16258.212 grad(E)=2.367 E(BOND)=596.485 E(ANGL)=162.189 | | E(DIHE)=1696.490 E(IMPR)=46.719 E(VDW )=1246.295 E(ELEC)=-20009.166 | | E(HARM)=0.000 E(CDIH)=0.157 E(NOE )=2.618 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16258.223 grad(E)=2.274 E(BOND)=596.348 E(ANGL)=162.077 | | E(DIHE)=1696.502 E(IMPR)=46.604 E(VDW )=1246.394 E(ELEC)=-20008.923 | | E(HARM)=0.000 E(CDIH)=0.157 E(NOE )=2.619 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16263.844 grad(E)=3.129 E(BOND)=597.805 E(ANGL)=162.122 | | E(DIHE)=1696.444 E(IMPR)=47.792 E(VDW )=1244.048 E(ELEC)=-20014.819 | | E(HARM)=0.000 E(CDIH)=0.146 E(NOE )=2.618 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16263.996 grad(E)=2.674 E(BOND)=597.461 E(ANGL)=161.969 | | E(DIHE)=1696.451 E(IMPR)=47.003 E(VDW )=1244.356 E(ELEC)=-20014.001 | | E(HARM)=0.000 E(CDIH)=0.147 E(NOE )=2.618 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-16272.273 grad(E)=1.832 E(BOND)=598.010 E(ANGL)=161.181 | | E(DIHE)=1696.554 E(IMPR)=45.565 E(VDW )=1242.486 E(ELEC)=-20018.830 | | E(HARM)=0.000 E(CDIH)=0.139 E(NOE )=2.623 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16274.192 grad(E)=2.504 E(BOND)=599.526 E(ANGL)=161.884 | | E(DIHE)=1696.642 E(IMPR)=46.262 E(VDW )=1241.225 E(ELEC)=-20022.492 | | E(HARM)=0.000 E(CDIH)=0.133 E(NOE )=2.629 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16285.579 grad(E)=1.901 E(BOND)=598.451 E(ANGL)=161.151 | | E(DIHE)=1696.593 E(IMPR)=45.550 E(VDW )=1239.159 E(ELEC)=-20029.237 | | E(HARM)=0.000 E(CDIH)=0.118 E(NOE )=2.635 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16286.498 grad(E)=2.441 E(BOND)=599.118 E(ANGL)=162.058 | | E(DIHE)=1696.583 E(IMPR)=46.172 E(VDW )=1238.553 E(ELEC)=-20031.735 | | E(HARM)=0.000 E(CDIH)=0.113 E(NOE )=2.641 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16291.152 grad(E)=4.360 E(BOND)=599.516 E(ANGL)=162.505 | | E(DIHE)=1696.245 E(IMPR)=49.934 E(VDW )=1237.022 E(ELEC)=-20039.120 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=2.643 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-16293.794 grad(E)=2.563 E(BOND)=598.313 E(ANGL)=161.454 | | E(DIHE)=1696.363 E(IMPR)=46.246 E(VDW )=1237.456 E(ELEC)=-20036.372 | | E(HARM)=0.000 E(CDIH)=0.106 E(NOE )=2.640 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-16297.064 grad(E)=3.167 E(BOND)=599.178 E(ANGL)=161.223 | | E(DIHE)=1696.192 E(IMPR)=47.132 E(VDW )=1236.707 E(ELEC)=-20040.237 | | E(HARM)=0.000 E(CDIH)=0.102 E(NOE )=2.639 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16298.496 grad(E)=1.826 E(BOND)=598.394 E(ANGL)=160.816 | | E(DIHE)=1696.250 E(IMPR)=45.258 E(VDW )=1236.916 E(ELEC)=-20038.872 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=2.638 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-16301.788 grad(E)=1.260 E(BOND)=597.963 E(ANGL)=159.589 | | E(DIHE)=1696.229 E(IMPR)=44.758 E(VDW )=1236.711 E(ELEC)=-20039.776 | | E(HARM)=0.000 E(CDIH)=0.100 E(NOE )=2.637 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16302.344 grad(E)=1.697 E(BOND)=597.991 E(ANGL)=159.247 | | E(DIHE)=1696.221 E(IMPR)=45.175 E(VDW )=1236.613 E(ELEC)=-20040.326 | | E(HARM)=0.000 E(CDIH)=0.098 E(NOE )=2.637 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-16305.761 grad(E)=1.757 E(BOND)=597.072 E(ANGL)=158.300 | | E(DIHE)=1696.142 E(IMPR)=45.229 E(VDW )=1236.385 E(ELEC)=-20041.619 | | E(HARM)=0.000 E(CDIH)=0.092 E(NOE )=2.639 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16305.764 grad(E)=1.806 E(BOND)=597.061 E(ANGL)=158.293 | | E(DIHE)=1696.140 E(IMPR)=45.286 E(VDW )=1236.381 E(ELEC)=-20041.655 | | E(HARM)=0.000 E(CDIH)=0.092 E(NOE )=2.639 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16310.575 grad(E)=1.317 E(BOND)=595.649 E(ANGL)=157.710 | | E(DIHE)=1695.999 E(IMPR)=44.585 E(VDW )=1236.198 E(ELEC)=-20043.450 | | E(HARM)=0.000 E(CDIH)=0.087 E(NOE )=2.646 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16311.531 grad(E)=1.842 E(BOND)=595.330 E(ANGL)=158.039 | | E(DIHE)=1695.912 E(IMPR)=44.978 E(VDW )=1236.149 E(ELEC)=-20044.675 | | E(HARM)=0.000 E(CDIH)=0.085 E(NOE )=2.652 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16316.956 grad(E)=1.984 E(BOND)=594.257 E(ANGL)=157.915 | | E(DIHE)=1695.764 E(IMPR)=44.968 E(VDW )=1236.061 E(ELEC)=-20048.685 | | E(HARM)=0.000 E(CDIH)=0.090 E(NOE )=2.674 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16316.975 grad(E)=1.870 E(BOND)=594.230 E(ANGL)=157.813 | | E(DIHE)=1695.771 E(IMPR)=44.855 E(VDW )=1236.055 E(ELEC)=-20048.461 | | E(HARM)=0.000 E(CDIH)=0.090 E(NOE )=2.673 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16317.187 grad(E)=3.677 E(BOND)=594.569 E(ANGL)=158.541 | | E(DIHE)=1695.694 E(IMPR)=47.716 E(VDW )=1236.222 E(ELEC)=-20052.724 | | E(HARM)=0.000 E(CDIH)=0.094 E(NOE )=2.701 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-16319.751 grad(E)=1.636 E(BOND)=594.047 E(ANGL)=157.766 | | E(DIHE)=1695.728 E(IMPR)=44.471 E(VDW )=1236.096 E(ELEC)=-20050.637 | | E(HARM)=0.000 E(CDIH)=0.092 E(NOE )=2.687 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-16322.849 grad(E)=1.060 E(BOND)=593.781 E(ANGL)=157.248 | | E(DIHE)=1695.662 E(IMPR)=43.956 E(VDW )=1236.167 E(ELEC)=-20052.454 | | E(HARM)=0.000 E(CDIH)=0.091 E(NOE )=2.699 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-16323.669 grad(E)=1.384 E(BOND)=594.073 E(ANGL)=157.432 | | E(DIHE)=1695.617 E(IMPR)=44.120 E(VDW )=1236.272 E(ELEC)=-20053.982 | | E(HARM)=0.000 E(CDIH)=0.090 E(NOE )=2.709 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16327.314 grad(E)=1.151 E(BOND)=593.787 E(ANGL)=156.798 | | E(DIHE)=1695.533 E(IMPR)=43.798 E(VDW )=1236.611 E(ELEC)=-20056.658 | | E(HARM)=0.000 E(CDIH)=0.090 E(NOE )=2.728 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16327.675 grad(E)=1.533 E(BOND)=594.050 E(ANGL)=157.000 | | E(DIHE)=1695.502 E(IMPR)=43.961 E(VDW )=1236.789 E(ELEC)=-20057.803 | | E(HARM)=0.000 E(CDIH)=0.090 E(NOE )=2.737 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16330.641 grad(E)=2.496 E(BOND)=594.228 E(ANGL)=156.532 | | E(DIHE)=1695.411 E(IMPR)=45.041 E(VDW )=1237.639 E(ELEC)=-20062.361 | | E(HARM)=0.000 E(CDIH)=0.097 E(NOE )=2.772 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16330.855 grad(E)=1.956 E(BOND)=594.033 E(ANGL)=156.440 | | E(DIHE)=1695.428 E(IMPR)=44.363 E(VDW )=1237.445 E(ELEC)=-20061.424 | | E(HARM)=0.000 E(CDIH)=0.095 E(NOE )=2.765 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-16334.676 grad(E)=1.318 E(BOND)=594.499 E(ANGL)=156.149 | | E(DIHE)=1695.327 E(IMPR)=43.645 E(VDW )=1238.246 E(ELEC)=-20065.435 | | E(HARM)=0.000 E(CDIH)=0.099 E(NOE )=2.795 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16334.836 grad(E)=1.574 E(BOND)=594.809 E(ANGL)=156.319 | | E(DIHE)=1695.303 E(IMPR)=43.799 E(VDW )=1238.471 E(ELEC)=-20066.442 | | E(HARM)=0.000 E(CDIH)=0.100 E(NOE )=2.803 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-16338.121 grad(E)=1.280 E(BOND)=595.286 E(ANGL)=155.727 | | E(DIHE)=1695.240 E(IMPR)=43.812 E(VDW )=1239.250 E(ELEC)=-20070.364 | | E(HARM)=0.000 E(CDIH)=0.098 E(NOE )=2.830 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16338.390 grad(E)=1.662 E(BOND)=595.717 E(ANGL)=155.833 | | E(DIHE)=1695.218 E(IMPR)=44.180 E(VDW )=1239.574 E(ELEC)=-20071.852 | | E(HARM)=0.000 E(CDIH)=0.098 E(NOE )=2.842 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16339.644 grad(E)=2.718 E(BOND)=597.139 E(ANGL)=156.301 | | E(DIHE)=1695.038 E(IMPR)=45.661 E(VDW )=1240.885 E(ELEC)=-20077.645 | | E(HARM)=0.000 E(CDIH)=0.096 E(NOE )=2.881 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-16340.548 grad(E)=1.516 E(BOND)=596.402 E(ANGL)=155.897 | | E(DIHE)=1695.107 E(IMPR)=44.111 E(VDW )=1240.345 E(ELEC)=-20075.372 | | E(HARM)=0.000 E(CDIH)=0.096 E(NOE )=2.865 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-16343.227 grad(E)=1.066 E(BOND)=596.519 E(ANGL)=155.756 | | E(DIHE)=1694.968 E(IMPR)=43.848 E(VDW )=1240.983 E(ELEC)=-20078.281 | | E(HARM)=0.000 E(CDIH)=0.098 E(NOE )=2.883 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16344.086 grad(E)=1.499 E(BOND)=597.141 E(ANGL)=156.237 | | E(DIHE)=1694.839 E(IMPR)=44.139 E(VDW )=1241.656 E(ELEC)=-20081.099 | | E(HARM)=0.000 E(CDIH)=0.099 E(NOE )=2.902 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16347.382 grad(E)=1.786 E(BOND)=597.235 E(ANGL)=156.228 | | E(DIHE)=1694.766 E(IMPR)=44.470 E(VDW )=1243.032 E(ELEC)=-20086.162 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=2.944 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16347.389 grad(E)=1.705 E(BOND)=597.198 E(ANGL)=156.194 | | E(DIHE)=1694.769 E(IMPR)=44.373 E(VDW )=1242.966 E(ELEC)=-20085.936 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=2.942 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-16350.447 grad(E)=1.400 E(BOND)=597.434 E(ANGL)=156.135 | | E(DIHE)=1694.608 E(IMPR)=44.169 E(VDW )=1244.414 E(ELEC)=-20090.296 | | E(HARM)=0.000 E(CDIH)=0.108 E(NOE )=2.982 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16350.464 grad(E)=1.298 E(BOND)=597.365 E(ANGL)=156.079 | | E(DIHE)=1694.618 E(IMPR)=44.075 E(VDW )=1244.307 E(ELEC)=-20089.995 | | E(HARM)=0.000 E(CDIH)=0.108 E(NOE )=2.979 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-16352.923 grad(E)=0.873 E(BOND)=596.992 E(ANGL)=155.346 | | E(DIHE)=1694.489 E(IMPR)=43.857 E(VDW )=1245.145 E(ELEC)=-20091.858 | | E(HARM)=0.000 E(CDIH)=0.110 E(NOE )=2.995 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16353.337 grad(E)=1.161 E(BOND)=597.088 E(ANGL)=155.311 | | E(DIHE)=1694.415 E(IMPR)=44.037 E(VDW )=1245.689 E(ELEC)=-20092.994 | | E(HARM)=0.000 E(CDIH)=0.112 E(NOE )=3.006 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16355.622 grad(E)=1.426 E(BOND)=596.393 E(ANGL)=155.025 | | E(DIHE)=1694.343 E(IMPR)=44.242 E(VDW )=1246.690 E(ELEC)=-20095.454 | | E(HARM)=0.000 E(CDIH)=0.118 E(NOE )=3.022 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16355.622 grad(E)=1.417 E(BOND)=596.394 E(ANGL)=155.022 | | E(DIHE)=1694.343 E(IMPR)=44.233 E(VDW )=1246.683 E(ELEC)=-20095.438 | | E(HARM)=0.000 E(CDIH)=0.118 E(NOE )=3.022 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-16357.484 grad(E)=1.677 E(BOND)=595.805 E(ANGL)=155.257 | | E(DIHE)=1694.230 E(IMPR)=44.483 E(VDW )=1247.730 E(ELEC)=-20098.149 | | E(HARM)=0.000 E(CDIH)=0.120 E(NOE )=3.040 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16357.550 grad(E)=1.398 E(BOND)=595.842 E(ANGL)=155.154 | | E(DIHE)=1694.247 E(IMPR)=44.217 E(VDW )=1247.559 E(ELEC)=-20097.726 | | E(HARM)=0.000 E(CDIH)=0.120 E(NOE )=3.037 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-16360.068 grad(E)=0.974 E(BOND)=595.228 E(ANGL)=155.267 | | E(DIHE)=1694.167 E(IMPR)=43.881 E(VDW )=1248.346 E(ELEC)=-20100.127 | | E(HARM)=0.000 E(CDIH)=0.118 E(NOE )=3.052 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16360.403 grad(E)=1.289 E(BOND)=595.152 E(ANGL)=155.605 | | E(DIHE)=1694.130 E(IMPR)=44.122 E(VDW )=1248.788 E(ELEC)=-20101.376 | | E(HARM)=0.000 E(CDIH)=0.117 E(NOE )=3.061 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16363.221 grad(E)=0.993 E(BOND)=594.716 E(ANGL)=155.580 | | E(DIHE)=1694.067 E(IMPR)=43.794 E(VDW )=1249.875 E(ELEC)=-20104.442 | | E(HARM)=0.000 E(CDIH)=0.113 E(NOE )=3.076 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16363.296 grad(E)=1.157 E(BOND)=594.769 E(ANGL)=155.729 | | E(DIHE)=1694.057 E(IMPR)=43.888 E(VDW )=1250.098 E(ELEC)=-20105.028 | | E(HARM)=0.000 E(CDIH)=0.112 E(NOE )=3.079 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16365.351 grad(E)=1.454 E(BOND)=594.100 E(ANGL)=155.889 | | E(DIHE)=1693.971 E(IMPR)=44.170 E(VDW )=1250.950 E(ELEC)=-20107.627 | | E(HARM)=0.000 E(CDIH)=0.114 E(NOE )=3.083 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16365.380 grad(E)=1.295 E(BOND)=594.111 E(ANGL)=155.794 | | E(DIHE)=1693.980 E(IMPR)=44.039 E(VDW )=1250.854 E(ELEC)=-20107.353 | | E(HARM)=0.000 E(CDIH)=0.114 E(NOE )=3.082 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-16366.135 grad(E)=1.998 E(BOND)=593.870 E(ANGL)=156.308 | | E(DIHE)=1693.852 E(IMPR)=44.527 E(VDW )=1251.597 E(ELEC)=-20109.480 | | E(HARM)=0.000 E(CDIH)=0.113 E(NOE )=3.078 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-16366.653 grad(E)=1.111 E(BOND)=593.851 E(ANGL)=155.974 | | E(DIHE)=1693.900 E(IMPR)=43.787 E(VDW )=1251.295 E(ELEC)=-20108.652 | | E(HARM)=0.000 E(CDIH)=0.113 E(NOE )=3.080 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-16368.032 grad(E)=0.823 E(BOND)=593.676 E(ANGL)=155.742 | | E(DIHE)=1693.836 E(IMPR)=43.649 E(VDW )=1251.607 E(ELEC)=-20109.726 | | E(HARM)=0.000 E(CDIH)=0.111 E(NOE )=3.073 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-16368.425 grad(E)=1.201 E(BOND)=593.731 E(ANGL)=155.768 | | E(DIHE)=1693.781 E(IMPR)=43.896 E(VDW )=1251.904 E(ELEC)=-20110.683 | | E(HARM)=0.000 E(CDIH)=0.109 E(NOE )=3.068 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-16369.816 grad(E)=1.377 E(BOND)=594.284 E(ANGL)=155.727 | | E(DIHE)=1693.721 E(IMPR)=44.072 E(VDW )=1252.582 E(ELEC)=-20113.356 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=3.050 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16369.884 grad(E)=1.113 E(BOND)=594.135 E(ANGL)=155.674 | | E(DIHE)=1693.731 E(IMPR)=43.845 E(VDW )=1252.455 E(ELEC)=-20112.882 | | E(HARM)=0.000 E(CDIH)=0.105 E(NOE )=3.053 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-16371.537 grad(E)=0.789 E(BOND)=594.595 E(ANGL)=155.638 | | E(DIHE)=1693.674 E(IMPR)=43.667 E(VDW )=1252.935 E(ELEC)=-20115.182 | | E(HARM)=0.000 E(CDIH)=0.103 E(NOE )=3.033 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16371.728 grad(E)=1.037 E(BOND)=594.963 E(ANGL)=155.814 | | E(DIHE)=1693.649 E(IMPR)=43.815 E(VDW )=1253.177 E(ELEC)=-20116.271 | | E(HARM)=0.000 E(CDIH)=0.102 E(NOE )=3.024 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16373.222 grad(E)=1.279 E(BOND)=595.793 E(ANGL)=156.258 | | E(DIHE)=1693.480 E(IMPR)=43.943 E(VDW )=1253.847 E(ELEC)=-20119.635 | | E(HARM)=0.000 E(CDIH)=0.102 E(NOE )=2.989 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16373.229 grad(E)=1.197 E(BOND)=595.721 E(ANGL)=156.207 | | E(DIHE)=1693.490 E(IMPR)=43.881 E(VDW )=1253.803 E(ELEC)=-20119.424 | | E(HARM)=0.000 E(CDIH)=0.102 E(NOE )=2.991 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-16374.686 grad(E)=1.211 E(BOND)=596.586 E(ANGL)=156.381 | | E(DIHE)=1693.394 E(IMPR)=43.849 E(VDW )=1254.511 E(ELEC)=-20122.461 | | E(HARM)=0.000 E(CDIH)=0.101 E(NOE )=2.953 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16374.687 grad(E)=1.176 E(BOND)=596.554 E(ANGL)=156.368 | | E(DIHE)=1693.396 E(IMPR)=43.824 E(VDW )=1254.490 E(ELEC)=-20122.375 | | E(HARM)=0.000 E(CDIH)=0.101 E(NOE )=2.954 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-16376.531 grad(E)=0.780 E(BOND)=597.236 E(ANGL)=155.930 | | E(DIHE)=1693.358 E(IMPR)=43.523 E(VDW )=1255.210 E(ELEC)=-20124.801 | | E(HARM)=0.000 E(CDIH)=0.099 E(NOE )=2.915 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16376.723 grad(E)=0.998 E(BOND)=597.706 E(ANGL)=155.937 | | E(DIHE)=1693.345 E(IMPR)=43.623 E(VDW )=1255.548 E(ELEC)=-20125.877 | | E(HARM)=0.000 E(CDIH)=0.098 E(NOE )=2.898 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16378.664 grad(E)=0.772 E(BOND)=597.774 E(ANGL)=155.436 | | E(DIHE)=1693.252 E(IMPR)=43.541 E(VDW )=1256.217 E(ELEC)=-20127.835 | | E(HARM)=0.000 E(CDIH)=0.096 E(NOE )=2.854 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16378.892 grad(E)=1.038 E(BOND)=598.043 E(ANGL)=155.468 | | E(DIHE)=1693.213 E(IMPR)=43.665 E(VDW )=1256.562 E(ELEC)=-20128.772 | | E(HARM)=0.000 E(CDIH)=0.095 E(NOE )=2.834 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16379.282 grad(E)=2.221 E(BOND)=598.043 E(ANGL)=155.917 | | E(DIHE)=1693.060 E(IMPR)=44.759 E(VDW )=1257.621 E(ELEC)=-20131.550 | | E(HARM)=0.000 E(CDIH)=0.091 E(NOE )=2.776 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-16380.084 grad(E)=1.127 E(BOND)=597.867 E(ANGL)=155.502 | | E(DIHE)=1693.126 E(IMPR)=43.701 E(VDW )=1257.125 E(ELEC)=-20130.299 | | E(HARM)=0.000 E(CDIH)=0.093 E(NOE )=2.802 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-16381.486 grad(E)=0.835 E(BOND)=597.617 E(ANGL)=155.716 | | E(DIHE)=1693.103 E(IMPR)=43.496 E(VDW )=1257.690 E(ELEC)=-20131.978 | | E(HARM)=0.000 E(CDIH)=0.094 E(NOE )=2.776 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16381.530 grad(E)=0.985 E(BOND)=597.624 E(ANGL)=155.839 | | E(DIHE)=1693.099 E(IMPR)=43.561 E(VDW )=1257.818 E(ELEC)=-20132.337 | | E(HARM)=0.000 E(CDIH)=0.094 E(NOE )=2.771 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-16383.010 grad(E)=0.739 E(BOND)=597.467 E(ANGL)=155.732 | | E(DIHE)=1693.068 E(IMPR)=43.472 E(VDW )=1258.269 E(ELEC)=-20133.873 | | E(HARM)=0.000 E(CDIH)=0.097 E(NOE )=2.757 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16383.205 grad(E)=0.999 E(BOND)=597.545 E(ANGL)=155.887 | | E(DIHE)=1693.056 E(IMPR)=43.607 E(VDW )=1258.521 E(ELEC)=-20134.669 | | E(HARM)=0.000 E(CDIH)=0.099 E(NOE )=2.750 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16384.443 grad(E)=1.528 E(BOND)=597.193 E(ANGL)=156.028 | | E(DIHE)=1693.030 E(IMPR)=43.801 E(VDW )=1259.200 E(ELEC)=-20136.544 | | E(HARM)=0.000 E(CDIH)=0.103 E(NOE )=2.745 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16384.534 grad(E)=1.194 E(BOND)=597.207 E(ANGL)=155.929 | | E(DIHE)=1693.035 E(IMPR)=43.553 E(VDW )=1259.051 E(ELEC)=-20136.156 | | E(HARM)=0.000 E(CDIH)=0.102 E(NOE )=2.746 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-16385.895 grad(E)=0.956 E(BOND)=596.759 E(ANGL)=156.091 | | E(DIHE)=1692.989 E(IMPR)=43.365 E(VDW )=1259.643 E(ELEC)=-20137.592 | | E(HARM)=0.000 E(CDIH)=0.102 E(NOE )=2.748 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16385.896 grad(E)=0.980 E(BOND)=596.755 E(ANGL)=156.104 | | E(DIHE)=1692.988 E(IMPR)=43.378 E(VDW )=1259.659 E(ELEC)=-20137.628 | | E(HARM)=0.000 E(CDIH)=0.102 E(NOE )=2.748 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-16386.942 grad(E)=0.963 E(BOND)=596.224 E(ANGL)=156.002 | | E(DIHE)=1692.966 E(IMPR)=43.381 E(VDW )=1260.113 E(ELEC)=-20138.477 | | E(HARM)=0.000 E(CDIH)=0.100 E(NOE )=2.750 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16386.963 grad(E)=1.107 E(BOND)=596.162 E(ANGL)=156.012 | | E(DIHE)=1692.963 E(IMPR)=43.475 E(VDW )=1260.189 E(ELEC)=-20138.614 | | E(HARM)=0.000 E(CDIH)=0.100 E(NOE )=2.750 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-16388.306 grad(E)=0.760 E(BOND)=595.673 E(ANGL)=155.848 | | E(DIHE)=1692.957 E(IMPR)=43.019 E(VDW )=1260.846 E(ELEC)=-20139.499 | | E(HARM)=0.000 E(CDIH)=0.100 E(NOE )=2.750 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16388.402 grad(E)=0.949 E(BOND)=595.589 E(ANGL)=155.889 | | E(DIHE)=1692.956 E(IMPR)=43.035 E(VDW )=1261.085 E(ELEC)=-20139.807 | | E(HARM)=0.000 E(CDIH)=0.100 E(NOE )=2.751 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-16389.706 grad(E)=0.735 E(BOND)=595.474 E(ANGL)=155.624 | | E(DIHE)=1692.846 E(IMPR)=42.906 E(VDW )=1261.910 E(ELEC)=-20141.318 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=2.748 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16389.780 grad(E)=0.912 E(BOND)=595.518 E(ANGL)=155.647 | | E(DIHE)=1692.814 E(IMPR)=42.994 E(VDW )=1262.167 E(ELEC)=-20141.773 | | E(HARM)=0.000 E(CDIH)=0.105 E(NOE )=2.747 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16390.860 grad(E)=1.261 E(BOND)=595.931 E(ANGL)=155.701 | | E(DIHE)=1692.686 E(IMPR)=43.350 E(VDW )=1263.121 E(ELEC)=-20144.501 | | E(HARM)=0.000 E(CDIH)=0.107 E(NOE )=2.745 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16390.885 grad(E)=1.090 E(BOND)=595.845 E(ANGL)=155.656 | | E(DIHE)=1692.703 E(IMPR)=43.211 E(VDW )=1262.992 E(ELEC)=-20144.144 | | E(HARM)=0.000 E(CDIH)=0.107 E(NOE )=2.745 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-16391.976 grad(E)=0.865 E(BOND)=596.523 E(ANGL)=155.869 | | E(DIHE)=1692.625 E(IMPR)=43.112 E(VDW )=1263.876 E(ELEC)=-20146.833 | | E(HARM)=0.000 E(CDIH)=0.106 E(NOE )=2.747 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16391.976 grad(E)=0.854 E(BOND)=596.511 E(ANGL)=155.863 | | E(DIHE)=1692.626 E(IMPR)=43.106 E(VDW )=1263.864 E(ELEC)=-20146.798 | | E(HARM)=0.000 E(CDIH)=0.106 E(NOE )=2.747 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-16393.037 grad(E)=0.641 E(BOND)=596.854 E(ANGL)=155.730 | | E(DIHE)=1692.589 E(IMPR)=43.009 E(VDW )=1264.455 E(ELEC)=-20148.529 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=2.751 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-16393.590 grad(E)=0.968 E(BOND)=597.623 E(ANGL)=155.910 | | E(DIHE)=1692.540 E(IMPR)=43.129 E(VDW )=1265.318 E(ELEC)=-20150.971 | | E(HARM)=0.000 E(CDIH)=0.102 E(NOE )=2.759 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16395.353 grad(E)=0.796 E(BOND)=598.528 E(ANGL)=155.700 | | E(DIHE)=1692.513 E(IMPR)=43.058 E(VDW )=1266.978 E(ELEC)=-20155.018 | | E(HARM)=0.000 E(CDIH)=0.106 E(NOE )=2.782 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16395.369 grad(E)=0.872 E(BOND)=598.670 E(ANGL)=155.739 | | E(DIHE)=1692.511 E(IMPR)=43.100 E(VDW )=1267.154 E(ELEC)=-20155.432 | | E(HARM)=0.000 E(CDIH)=0.106 E(NOE )=2.785 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16396.354 grad(E)=1.295 E(BOND)=599.236 E(ANGL)=155.726 | | E(DIHE)=1692.337 E(IMPR)=43.411 E(VDW )=1268.776 E(ELEC)=-20158.754 | | E(HARM)=0.000 E(CDIH)=0.106 E(NOE )=2.808 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-16396.465 grad(E)=0.960 E(BOND)=599.028 E(ANGL)=155.637 | | E(DIHE)=1692.378 E(IMPR)=43.159 E(VDW )=1268.377 E(ELEC)=-20157.953 | | E(HARM)=0.000 E(CDIH)=0.106 E(NOE )=2.802 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-16397.541 grad(E)=1.012 E(BOND)=599.256 E(ANGL)=155.704 | | E(DIHE)=1692.305 E(IMPR)=43.047 E(VDW )=1269.709 E(ELEC)=-20160.483 | | E(HARM)=0.000 E(CDIH)=0.105 E(NOE )=2.817 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-16397.542 grad(E)=0.993 E(BOND)=599.247 E(ANGL)=155.698 | | E(DIHE)=1692.306 E(IMPR)=43.038 E(VDW )=1269.684 E(ELEC)=-20160.437 | | E(HARM)=0.000 E(CDIH)=0.105 E(NOE )=2.817 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-16398.696 grad(E)=0.887 E(BOND)=599.418 E(ANGL)=155.754 | | E(DIHE)=1692.250 E(IMPR)=42.941 E(VDW )=1271.087 E(ELEC)=-20163.075 | | E(HARM)=0.000 E(CDIH)=0.103 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16398.703 grad(E)=0.954 E(BOND)=599.450 E(ANGL)=155.779 | | E(DIHE)=1692.245 E(IMPR)=42.977 E(VDW )=1271.199 E(ELEC)=-20163.282 | | E(HARM)=0.000 E(CDIH)=0.103 E(NOE )=2.826 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-16399.572 grad(E)=1.175 E(BOND)=599.630 E(ANGL)=155.870 | | E(DIHE)=1692.187 E(IMPR)=43.215 E(VDW )=1272.649 E(ELEC)=-20166.058 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=2.830 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16399.604 grad(E)=0.978 E(BOND)=599.573 E(ANGL)=155.823 | | E(DIHE)=1692.196 E(IMPR)=43.072 E(VDW )=1272.417 E(ELEC)=-20165.619 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=2.829 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-16400.759 grad(E)=0.748 E(BOND)=599.616 E(ANGL)=155.979 | | E(DIHE)=1692.146 E(IMPR)=42.912 E(VDW )=1273.630 E(ELEC)=-20167.978 | | E(HARM)=0.000 E(CDIH)=0.106 E(NOE )=2.829 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16400.858 grad(E)=0.967 E(BOND)=599.715 E(ANGL)=156.134 | | E(DIHE)=1692.128 E(IMPR)=43.016 E(VDW )=1274.112 E(ELEC)=-20168.899 | | E(HARM)=0.000 E(CDIH)=0.106 E(NOE )=2.830 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16402.232 grad(E)=1.081 E(BOND)=599.544 E(ANGL)=156.326 | | E(DIHE)=1692.037 E(IMPR)=43.158 E(VDW )=1275.713 E(ELEC)=-20171.947 | | E(HARM)=0.000 E(CDIH)=0.107 E(NOE )=2.829 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16402.252 grad(E)=1.221 E(BOND)=599.557 E(ANGL)=156.394 | | E(DIHE)=1692.026 E(IMPR)=43.262 E(VDW )=1275.935 E(ELEC)=-20172.361 | | E(HARM)=0.000 E(CDIH)=0.107 E(NOE )=2.829 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-16403.582 grad(E)=1.059 E(BOND)=599.379 E(ANGL)=156.616 | | E(DIHE)=1691.952 E(IMPR)=43.222 E(VDW )=1277.878 E(ELEC)=-20175.566 | | E(HARM)=0.000 E(CDIH)=0.109 E(NOE )=2.829 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16403.585 grad(E)=1.012 E(BOND)=599.376 E(ANGL)=156.594 | | E(DIHE)=1691.955 E(IMPR)=43.187 E(VDW )=1277.792 E(ELEC)=-20175.426 | | E(HARM)=0.000 E(CDIH)=0.109 E(NOE )=2.829 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-16404.967 grad(E)=0.683 E(BOND)=598.981 E(ANGL)=156.211 | | E(DIHE)=1691.915 E(IMPR)=43.128 E(VDW )=1279.147 E(ELEC)=-20177.289 | | E(HARM)=0.000 E(CDIH)=0.113 E(NOE )=2.828 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-16405.451 grad(E)=0.912 E(BOND)=598.876 E(ANGL)=156.206 | | E(DIHE)=1691.878 E(IMPR)=43.287 E(VDW )=1280.586 E(ELEC)=-20179.229 | | E(HARM)=0.000 E(CDIH)=0.117 E(NOE )=2.827 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16406.817 grad(E)=1.176 E(BOND)=598.863 E(ANGL)=156.143 | | E(DIHE)=1691.744 E(IMPR)=43.520 E(VDW )=1282.900 E(ELEC)=-20182.939 | | E(HARM)=0.000 E(CDIH)=0.125 E(NOE )=2.826 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16406.831 grad(E)=1.066 E(BOND)=598.826 E(ANGL)=156.103 | | E(DIHE)=1691.756 E(IMPR)=43.449 E(VDW )=1282.687 E(ELEC)=-20182.603 | | E(HARM)=0.000 E(CDIH)=0.124 E(NOE )=2.826 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-16407.778 grad(E)=1.373 E(BOND)=599.230 E(ANGL)=156.417 | | E(DIHE)=1691.677 E(IMPR)=43.775 E(VDW )=1284.940 E(ELEC)=-20186.774 | | E(HARM)=0.000 E(CDIH)=0.130 E(NOE )=2.828 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16407.881 grad(E)=1.014 E(BOND)=599.073 E(ANGL)=156.278 | | E(DIHE)=1691.695 E(IMPR)=43.496 E(VDW )=1284.396 E(ELEC)=-20185.776 | | E(HARM)=0.000 E(CDIH)=0.128 E(NOE )=2.828 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-16409.302 grad(E)=0.710 E(BOND)=599.304 E(ANGL)=156.333 | | E(DIHE)=1691.654 E(IMPR)=43.448 E(VDW )=1286.036 E(ELEC)=-20189.033 | | E(HARM)=0.000 E(CDIH)=0.128 E(NOE )=2.828 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16409.767 grad(E)=0.993 E(BOND)=599.825 E(ANGL)=156.745 | | E(DIHE)=1691.617 E(IMPR)=43.661 E(VDW )=1287.680 E(ELEC)=-20192.251 | | E(HARM)=0.000 E(CDIH)=0.129 E(NOE )=2.829 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16411.533 grad(E)=1.149 E(BOND)=600.697 E(ANGL)=157.132 | | E(DIHE)=1691.516 E(IMPR)=43.837 E(VDW )=1290.885 E(ELEC)=-20198.558 | | E(HARM)=0.000 E(CDIH)=0.129 E(NOE )=2.829 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16411.534 grad(E)=1.122 E(BOND)=600.665 E(ANGL)=157.108 | | E(DIHE)=1691.518 E(IMPR)=43.817 E(VDW )=1290.808 E(ELEC)=-20198.408 | | E(HARM)=0.000 E(CDIH)=0.129 E(NOE )=2.829 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.36 A apart NBONDS: found 689868 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16412.923 grad(E)=1.516 E(BOND)=601.572 E(ANGL)=157.470 | | E(DIHE)=1691.418 E(IMPR)=44.326 E(VDW )=1293.920 E(ELEC)=-20204.587 | | E(HARM)=0.000 E(CDIH)=0.130 E(NOE )=2.828 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16412.989 grad(E)=1.234 E(BOND)=601.360 E(ANGL)=157.349 | | E(DIHE)=1691.435 E(IMPR)=44.040 E(VDW )=1293.366 E(ELEC)=-20203.498 | | E(HARM)=0.000 E(CDIH)=0.130 E(NOE )=2.828 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-16414.916 grad(E)=0.979 E(BOND)=601.877 E(ANGL)=157.229 | | E(DIHE)=1691.394 E(IMPR)=43.823 E(VDW )=1295.941 E(ELEC)=-20208.137 | | E(HARM)=0.000 E(CDIH)=0.132 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-16415.141 grad(E)=1.321 E(BOND)=602.309 E(ANGL)=157.366 | | E(DIHE)=1691.376 E(IMPR)=44.024 E(VDW )=1297.193 E(ELEC)=-20210.365 | | E(HARM)=0.000 E(CDIH)=0.133 E(NOE )=2.824 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-16416.656 grad(E)=1.815 E(BOND)=603.243 E(ANGL)=157.012 | | E(DIHE)=1691.336 E(IMPR)=44.539 E(VDW )=1301.095 E(ELEC)=-20216.834 | | E(HARM)=0.000 E(CDIH)=0.139 E(NOE )=2.814 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16416.801 grad(E)=1.368 E(BOND)=602.949 E(ANGL)=157.013 | | E(DIHE)=1691.344 E(IMPR)=44.098 E(VDW )=1300.193 E(ELEC)=-20215.351 | | E(HARM)=0.000 E(CDIH)=0.138 E(NOE )=2.816 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-16418.882 grad(E)=0.921 E(BOND)=603.491 E(ANGL)=156.552 | | E(DIHE)=1691.310 E(IMPR)=44.035 E(VDW )=1303.194 E(ELEC)=-20220.414 | | E(HARM)=0.000 E(CDIH)=0.146 E(NOE )=2.804 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16419.025 grad(E)=1.142 E(BOND)=603.827 E(ANGL)=156.563 | | E(DIHE)=1691.301 E(IMPR)=44.246 E(VDW )=1304.228 E(ELEC)=-20222.139 | | E(HARM)=0.000 E(CDIH)=0.148 E(NOE )=2.800 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-16421.171 grad(E)=0.972 E(BOND)=603.981 E(ANGL)=156.363 | | E(DIHE)=1691.294 E(IMPR)=44.164 E(VDW )=1306.988 E(ELEC)=-20226.903 | | E(HARM)=0.000 E(CDIH)=0.156 E(NOE )=2.787 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16421.545 grad(E)=1.408 E(BOND)=604.368 E(ANGL)=156.552 | | E(DIHE)=1691.295 E(IMPR)=44.457 E(VDW )=1308.747 E(ELEC)=-20229.904 | | E(HARM)=0.000 E(CDIH)=0.161 E(NOE )=2.779 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16422.981 grad(E)=2.030 E(BOND)=605.125 E(ANGL)=157.050 | | E(DIHE)=1691.279 E(IMPR)=44.983 E(VDW )=1313.219 E(ELEC)=-20237.559 | | E(HARM)=0.000 E(CDIH)=0.167 E(NOE )=2.755 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16423.307 grad(E)=1.356 E(BOND)=604.777 E(ANGL)=156.784 | | E(DIHE)=1691.282 E(IMPR)=44.313 E(VDW )=1311.858 E(ELEC)=-20235.249 | | E(HARM)=0.000 E(CDIH)=0.165 E(NOE )=2.762 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-16425.539 grad(E)=0.868 E(BOND)=604.896 E(ANGL)=156.805 | | E(DIHE)=1691.248 E(IMPR)=43.862 E(VDW )=1314.770 E(ELEC)=-20240.028 | | E(HARM)=0.000 E(CDIH)=0.164 E(NOE )=2.744 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16425.878 grad(E)=1.120 E(BOND)=605.252 E(ANGL)=157.140 | | E(DIHE)=1691.235 E(IMPR)=43.905 E(VDW )=1316.461 E(ELEC)=-20242.769 | | E(HARM)=0.000 E(CDIH)=0.164 E(NOE )=2.735 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16428.150 grad(E)=0.886 E(BOND)=604.831 E(ANGL)=156.942 | | E(DIHE)=1691.234 E(IMPR)=43.584 E(VDW )=1319.515 E(ELEC)=-20247.140 | | E(HARM)=0.000 E(CDIH)=0.167 E(NOE )=2.716 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16428.371 grad(E)=1.168 E(BOND)=604.893 E(ANGL)=157.130 | | E(DIHE)=1691.239 E(IMPR)=43.662 E(VDW )=1320.834 E(ELEC)=-20249.005 | | E(HARM)=0.000 E(CDIH)=0.168 E(NOE )=2.709 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16430.477 grad(E)=1.554 E(BOND)=603.896 E(ANGL)=156.933 | | E(DIHE)=1691.175 E(IMPR)=43.885 E(VDW )=1324.955 E(ELEC)=-20254.189 | | E(HARM)=0.000 E(CDIH)=0.179 E(NOE )=2.687 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16430.529 grad(E)=1.337 E(BOND)=603.948 E(ANGL)=156.871 | | E(DIHE)=1691.182 E(IMPR)=43.698 E(VDW )=1324.392 E(ELEC)=-20253.488 | | E(HARM)=0.000 E(CDIH)=0.178 E(NOE )=2.690 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-16432.283 grad(E)=1.561 E(BOND)=603.073 E(ANGL)=156.885 | | E(DIHE)=1691.174 E(IMPR)=43.610 E(VDW )=1327.837 E(ELEC)=-20257.725 | | E(HARM)=0.000 E(CDIH)=0.186 E(NOE )=2.677 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16432.347 grad(E)=1.298 E(BOND)=603.148 E(ANGL)=156.812 | | E(DIHE)=1691.174 E(IMPR)=43.422 E(VDW )=1327.285 E(ELEC)=-20257.053 | | E(HARM)=0.000 E(CDIH)=0.185 E(NOE )=2.679 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-16434.428 grad(E)=1.139 E(BOND)=602.506 E(ANGL)=156.620 | | E(DIHE)=1691.146 E(IMPR)=43.211 E(VDW )=1329.966 E(ELEC)=-20260.735 | | E(HARM)=0.000 E(CDIH)=0.186 E(NOE )=2.672 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16434.528 grad(E)=1.405 E(BOND)=602.442 E(ANGL)=156.689 | | E(DIHE)=1691.140 E(IMPR)=43.378 E(VDW )=1330.709 E(ELEC)=-20261.741 | | E(HARM)=0.000 E(CDIH)=0.186 E(NOE )=2.670 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-16436.303 grad(E)=1.584 E(BOND)=602.314 E(ANGL)=156.739 | | E(DIHE)=1691.083 E(IMPR)=43.620 E(VDW )=1334.084 E(ELEC)=-20266.992 | | E(HARM)=0.000 E(CDIH)=0.185 E(NOE )=2.663 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16436.367 grad(E)=1.318 E(BOND)=602.274 E(ANGL)=156.672 | | E(DIHE)=1691.091 E(IMPR)=43.367 E(VDW )=1333.546 E(ELEC)=-20266.165 | | E(HARM)=0.000 E(CDIH)=0.186 E(NOE )=2.663 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-16438.499 grad(E)=0.908 E(BOND)=602.316 E(ANGL)=156.549 | | E(DIHE)=1691.026 E(IMPR)=43.023 E(VDW )=1335.973 E(ELEC)=-20270.228 | | E(HARM)=0.000 E(CDIH)=0.184 E(NOE )=2.657 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16438.736 grad(E)=1.179 E(BOND)=602.551 E(ANGL)=156.705 | | E(DIHE)=1690.999 E(IMPR)=43.164 E(VDW )=1337.121 E(ELEC)=-20272.114 | | E(HARM)=0.000 E(CDIH)=0.184 E(NOE )=2.654 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16440.532 grad(E)=1.441 E(BOND)=602.875 E(ANGL)=156.613 | | E(DIHE)=1690.798 E(IMPR)=43.324 E(VDW )=1339.902 E(ELEC)=-20276.871 | | E(HARM)=0.000 E(CDIH)=0.182 E(NOE )=2.646 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16440.537 grad(E)=1.369 E(BOND)=602.840 E(ANGL)=156.597 | | E(DIHE)=1690.808 E(IMPR)=43.264 E(VDW )=1339.763 E(ELEC)=-20276.637 | | E(HARM)=0.000 E(CDIH)=0.182 E(NOE )=2.646 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-16442.336 grad(E)=1.158 E(BOND)=603.324 E(ANGL)=156.576 | | E(DIHE)=1690.649 E(IMPR)=43.093 E(VDW )=1342.407 E(ELEC)=-20281.203 | | E(HARM)=0.000 E(CDIH)=0.179 E(NOE )=2.641 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-16442.336 grad(E)=1.156 E(BOND)=603.323 E(ANGL)=156.575 | | E(DIHE)=1690.649 E(IMPR)=43.092 E(VDW )=1342.403 E(ELEC)=-20281.197 | | E(HARM)=0.000 E(CDIH)=0.179 E(NOE )=2.641 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-16444.175 grad(E)=0.809 E(BOND)=603.588 E(ANGL)=156.144 | | E(DIHE)=1690.653 E(IMPR)=42.763 E(VDW )=1344.242 E(ELEC)=-20284.382 | | E(HARM)=0.000 E(CDIH)=0.175 E(NOE )=2.641 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-16444.601 grad(E)=1.119 E(BOND)=604.073 E(ANGL)=156.133 | | E(DIHE)=1690.659 E(IMPR)=42.862 E(VDW )=1345.687 E(ELEC)=-20286.829 | | E(HARM)=0.000 E(CDIH)=0.172 E(NOE )=2.642 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16446.609 grad(E)=1.369 E(BOND)=605.093 E(ANGL)=155.805 | | E(DIHE)=1690.564 E(IMPR)=42.870 E(VDW )=1348.605 E(ELEC)=-20292.361 | | E(HARM)=0.000 E(CDIH)=0.165 E(NOE )=2.649 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16446.615 grad(E)=1.297 E(BOND)=605.013 E(ANGL)=155.791 | | E(DIHE)=1690.569 E(IMPR)=42.822 E(VDW )=1348.451 E(ELEC)=-20292.076 | | E(HARM)=0.000 E(CDIH)=0.165 E(NOE )=2.649 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-16448.080 grad(E)=1.602 E(BOND)=606.332 E(ANGL)=155.727 | | E(DIHE)=1690.497 E(IMPR)=42.983 E(VDW )=1351.308 E(ELEC)=-20297.748 | | E(HARM)=0.000 E(CDIH)=0.159 E(NOE )=2.661 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16448.198 grad(E)=1.229 E(BOND)=605.972 E(ANGL)=155.660 | | E(DIHE)=1690.512 E(IMPR)=42.687 E(VDW )=1350.684 E(ELEC)=-20296.530 | | E(HARM)=0.000 E(CDIH)=0.160 E(NOE )=2.658 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-16450.090 grad(E)=0.813 E(BOND)=606.730 E(ANGL)=155.497 | | E(DIHE)=1690.452 E(IMPR)=42.327 E(VDW )=1352.709 E(ELEC)=-20300.630 | | E(HARM)=0.000 E(CDIH)=0.156 E(NOE )=2.668 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-16450.317 grad(E)=1.049 E(BOND)=607.292 E(ANGL)=155.640 | | E(DIHE)=1690.425 E(IMPR)=42.403 E(VDW )=1353.719 E(ELEC)=-20302.623 | | E(HARM)=0.000 E(CDIH)=0.154 E(NOE )=2.673 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16451.967 grad(E)=1.215 E(BOND)=607.626 E(ANGL)=155.626 | | E(DIHE)=1690.332 E(IMPR)=42.503 E(VDW )=1355.826 E(ELEC)=-20306.717 | | E(HARM)=0.000 E(CDIH)=0.153 E(NOE )=2.685 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16451.975 grad(E)=1.306 E(BOND)=607.678 E(ANGL)=155.656 | | E(DIHE)=1690.325 E(IMPR)=42.568 E(VDW )=1355.992 E(ELEC)=-20307.033 | | E(HARM)=0.000 E(CDIH)=0.153 E(NOE )=2.686 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-16453.280 grad(E)=1.408 E(BOND)=607.945 E(ANGL)=155.817 | | E(DIHE)=1690.200 E(IMPR)=42.673 E(VDW )=1358.284 E(ELEC)=-20311.048 | | E(HARM)=0.000 E(CDIH)=0.152 E(NOE )=2.697 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16453.342 grad(E)=1.138 E(BOND)=607.851 E(ANGL)=155.738 | | E(DIHE)=1690.222 E(IMPR)=42.468 E(VDW )=1357.875 E(ELEC)=-20310.342 | | E(HARM)=0.000 E(CDIH)=0.152 E(NOE )=2.695 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HB1 " and " -65 -LYS -HZ1 " only 1.35 A apart NBONDS: found 691208 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-16454.883 grad(E)=0.792 E(BOND)=607.519 E(ANGL)=155.394 | | E(DIHE)=1690.139 E(IMPR)=42.332 E(VDW )=1359.291 E(ELEC)=-20312.408 | | E(HARM)=0.000 E(CDIH)=0.150 E(NOE )=2.698 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-16455.354 grad(E)=1.099 E(BOND)=607.467 E(ANGL)=155.393 | | E(DIHE)=1690.067 E(IMPR)=42.558 E(VDW )=1360.657 E(ELEC)=-20314.348 | | E(HARM)=0.000 E(CDIH)=0.149 E(NOE )=2.701 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16456.941 grad(E)=1.373 E(BOND)=606.368 E(ANGL)=155.062 | | E(DIHE)=1690.032 E(IMPR)=42.726 E(VDW )=1363.353 E(ELEC)=-20317.330 | | E(HARM)=0.000 E(CDIH)=0.144 E(NOE )=2.704 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16456.980 grad(E)=1.181 E(BOND)=606.464 E(ANGL)=155.050 | | E(DIHE)=1690.036 E(IMPR)=42.569 E(VDW )=1362.985 E(ELEC)=-20316.932 | | E(HARM)=0.000 E(CDIH)=0.145 E(NOE )=2.703 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-16458.585 grad(E)=1.068 E(BOND)=605.363 E(ANGL)=155.044 | | E(DIHE)=1690.018 E(IMPR)=42.562 E(VDW )=1365.376 E(ELEC)=-20319.795 | | E(HARM)=0.000 E(CDIH)=0.141 E(NOE )=2.705 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16458.586 grad(E)=1.055 E(BOND)=605.372 E(ANGL)=155.039 | | E(DIHE)=1690.018 E(IMPR)=42.552 E(VDW )=1365.347 E(ELEC)=-20319.760 | | E(HARM)=0.000 E(CDIH)=0.141 E(NOE )=2.705 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-16460.303 grad(E)=0.850 E(BOND)=604.610 E(ANGL)=155.124 | | E(DIHE)=1689.971 E(IMPR)=42.305 E(VDW )=1367.230 E(ELEC)=-20322.387 | | E(HARM)=0.000 E(CDIH)=0.140 E(NOE )=2.704 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16460.528 grad(E)=1.167 E(BOND)=604.397 E(ANGL)=155.378 | | E(DIHE)=1689.950 E(IMPR)=42.422 E(VDW )=1368.225 E(ELEC)=-20323.742 | | E(HARM)=0.000 E(CDIH)=0.139 E(NOE )=2.705 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16461.702 grad(E)=1.822 E(BOND)=604.042 E(ANGL)=155.491 | | E(DIHE)=1689.870 E(IMPR)=42.871 E(VDW )=1371.242 E(ELEC)=-20328.059 | | E(HARM)=0.000 E(CDIH)=0.139 E(NOE )=2.703 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16461.920 grad(E)=1.264 E(BOND)=604.054 E(ANGL)=155.370 | | E(DIHE)=1689.892 E(IMPR)=42.385 E(VDW )=1370.373 E(ELEC)=-20326.836 | | E(HARM)=0.000 E(CDIH)=0.139 E(NOE )=2.703 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-16463.735 grad(E)=0.863 E(BOND)=603.848 E(ANGL)=155.171 | | E(DIHE)=1689.869 E(IMPR)=42.034 E(VDW )=1372.499 E(ELEC)=-20329.997 | | E(HARM)=0.000 E(CDIH)=0.139 E(NOE )=2.703 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16463.921 grad(E)=1.110 E(BOND)=603.916 E(ANGL)=155.254 | | E(DIHE)=1689.862 E(IMPR)=42.134 E(VDW )=1373.450 E(ELEC)=-20331.379 | | E(HARM)=0.000 E(CDIH)=0.139 E(NOE )=2.703 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16465.833 grad(E)=1.007 E(BOND)=603.533 E(ANGL)=154.992 | | E(DIHE)=1689.780 E(IMPR)=42.009 E(VDW )=1375.737 E(ELEC)=-20334.733 | | E(HARM)=0.000 E(CDIH)=0.138 E(NOE )=2.711 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16465.953 grad(E)=1.280 E(BOND)=603.541 E(ANGL)=155.060 | | E(DIHE)=1689.755 E(IMPR)=42.158 E(VDW )=1376.487 E(ELEC)=-20335.806 | | E(HARM)=0.000 E(CDIH)=0.137 E(NOE )=2.715 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-16466.721 grad(E)=2.048 E(BOND)=603.875 E(ANGL)=155.222 | | E(DIHE)=1689.635 E(IMPR)=42.755 E(VDW )=1379.410 E(ELEC)=-20340.484 | | E(HARM)=0.000 E(CDIH)=0.133 E(NOE )=2.734 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-16467.206 grad(E)=1.163 E(BOND)=603.637 E(ANGL)=155.052 | | E(DIHE)=1689.680 E(IMPR)=41.983 E(VDW )=1378.274 E(ELEC)=-20338.692 | | E(HARM)=0.000 E(CDIH)=0.134 E(NOE )=2.726 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-16468.731 grad(E)=0.762 E(BOND)=603.972 E(ANGL)=154.845 | | E(DIHE)=1689.638 E(IMPR)=41.697 E(VDW )=1379.606 E(ELEC)=-20341.356 | | E(HARM)=0.000 E(CDIH)=0.131 E(NOE )=2.736 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16469.195 grad(E)=0.989 E(BOND)=604.587 E(ANGL)=154.980 | | E(DIHE)=1689.602 E(IMPR)=41.722 E(VDW )=1380.881 E(ELEC)=-20343.843 | | E(HARM)=0.000 E(CDIH)=0.129 E(NOE )=2.747 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16471.077 grad(E)=0.824 E(BOND)=605.582 E(ANGL)=154.558 | | E(DIHE)=1689.455 E(IMPR)=41.681 E(VDW )=1382.739 E(ELEC)=-20347.970 | | E(HARM)=0.000 E(CDIH)=0.125 E(NOE )=2.752 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16471.271 grad(E)=1.103 E(BOND)=606.218 E(ANGL)=154.601 | | E(DIHE)=1689.393 E(IMPR)=41.846 E(VDW )=1383.577 E(ELEC)=-20349.785 | | E(HARM)=0.000 E(CDIH)=0.124 E(NOE )=2.755 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16472.571 grad(E)=1.748 E(BOND)=608.070 E(ANGL)=154.670 | | E(DIHE)=1689.262 E(IMPR)=42.750 E(VDW )=1386.241 E(ELEC)=-20356.436 | | E(HARM)=0.000 E(CDIH)=0.122 E(NOE )=2.751 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16472.782 grad(E)=1.237 E(BOND)=607.464 E(ANGL)=154.543 | | E(DIHE)=1689.297 E(IMPR)=42.165 E(VDW )=1385.505 E(ELEC)=-20354.630 | | E(HARM)=0.000 E(CDIH)=0.122 E(NOE )=2.752 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> igroup interaction SELRPN> (not resname TIP* ) SELRPN: 1980 atoms have been selected out of 5529 SELRPN> (not resname TIP* ) SELRPN: 1980 atoms have been selected out of 5529 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_2.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_2_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_2.vio" (string) CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB/resa_2.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 6102 exclusions and 5057 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-996.731 grad(E)=2.446 E(BOND)=83.718 E(ANGL)=111.818 | | E(DIHE)=563.099 E(IMPR)=42.165 E(VDW )=-593.334 E(ELEC)=-1207.071 | | E(HARM)=0.000 E(CDIH)=0.122 E(NOE )=2.752 | ------------------------------------------------------------------------------- CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file /farm/software/WaterRefinement_cns/print_coorheader.cns opened. CNSsolve>!$Revision: 2.8 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: print_coorheader.cns,v $ CNSsolve> CNSsolve>! print_coorheader.cns CNSsolve>! ************************************ CNSsolve>! * Authors and copyright: * CNSsolve>! * Michael Nilges, Jens Linge, EMBL * CNSsolve>! * No warranty implied or expressed * CNSsolve>! * All rights reserved * CNSsolve>! ************************************ CNSsolve> CNSsolve> CNSsolve>energy end --------------- cycle= 2 -------------------------------------------------- | Etotal =-996.731 grad(E)=2.446 E(BOND)=83.718 E(ANGL)=111.818 | | E(DIHE)=563.099 E(IMPR)=42.165 E(VDW )=-593.334 E(ELEC)=-1207.071 | | E(HARM)=0.000 E(CDIH)=0.122 E(NOE )=2.752 | ------------------------------------------------------------------------------- CNSsolve>set echo on end CNSsolve> CNSsolve> CNSsolve> CNSsolve> CNSsolve>! if you want to be more stringent, please use: CNSsolve>!print threshold=0.3 noe CNSsolve>print threshold=0.0 noe CNSsolve>evaluate ($rms_noe=$result) EVALUATE: symbol $RMS_NOE set to 0.390675E-02 (real) CNSsolve>evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 40.0000 (real) CNSsolve>!print threshold=0.01 noe CNSsolve>!evaluate ($rms_noe_p01=$result) CNSsolve>!evaluate ($violations_noe_p01=$violations) CNSsolve>print threshold=0.0001 cdih Total number of dihedral angle restraints= 150 overall scale = 200.0000 Number of dihedral angle restraints= 150 Number of violations greater than 0.000: 3 RMS deviation= 0.116 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.115629 (real) CNSsolve>evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 0 RMS deviation= 0.006 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.647146E-02 (real) CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.450 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.450338 (real) CNSsolve>print thres=5. impropers Number of violations greater 5.000: 11 RMS deviation= 1.051 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.05097 (real) CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1058 RMS deviation= 42.415 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 42.4149 (real) CNSsolve>coupl print thres=1.0 class c1 end CNSsolve>evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.00000 (real) CNSsolve>!evaluate ($violations_coup = $violations) CNSsolve>!coupl print thres=1.0 class c2 end CNSsolve>!coupl print thres=1.0 class c3 end CNSsolve>!coupl print thres=1.0 class c4 end CNSsolve>!coupl print thres=1.0 class c5 end CNSsolve>!sani print threshold=0.0 class rdc1 end CNSsolve>!evaluate ($rms_sani=$result) CNSsolve>!evaluate ($violations_sani=$violations) CNSsolve>!sani print threshold=0.0 class rdc2 end CNSsolve>!sani print threshold=0.0 class rdc3 end CNSsolve>!sani print threshold=0.0 class rdc4 end CNSsolve>!sani print threshold=0.0 class rdc5 end CNSsolve> CNSsolve>!vean print threshold = 5.00 class vea1 end CNSsolve>!evaluate( $rms_vean = $result) CNSsolve>!evaluate( $violations_vean = $violations) CNSsolve>!vean print threshold = 5.00 class vea2 end CNSsolve>!vean print threshold = 5.00 class vea3 end CNSsolve>!vean print threshold = 5.00 class vea4 end CNSsolve>!vean print threshold = 5.00 class vea5 end CNSsolve> CNSsolve>! remarks initial random number seed: $seed CNSsolve>remarks =============================================================== CNSsolve>!remarks overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,vean CNSsolve>!remarks energies: $ener, $bond, $angl, $impr, $dihe, $vdw, $elec, $noe, $cdih, $coup, $sani, $vean CNSsolve>remarks overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih CNSsolve>remarks energies: $ener, $bond, $angl, $impr, $dihe, $vdw, $elec, $noe, $cdih CNSsolve>remarks =============================================================== CNSsolve>!remarks bonds,angles,impropers,dihe,noe,cdih,coup,sani,vean CNSsolve>!remarks rms-dev.: $rms_bonds,$rms_angles,$rms_impropers,$rms_dihedrals,$rms_noe,$rms_cdih,$rms_coup, $rms_sani, $rms_vean CNSsolve>remarks bonds,angles,impropers,dihe,noe,cdih CNSsolve>remarks rms-dev.: $rms_bonds,$rms_angles,$rms_impropers,$rms_dihedrals,$rms_noe,$rms_cdih CNSsolve>remarks =============================================================== CNSsolve>!remarks noe,cdih,coup,sani,vean CNSsolve>!remarks >0.5,>5,>1,>0,>5 CNSsolve>!remarks violations.: $violations_noe, $violations_cdih, $violations_coup, $violations_sani, $violations_vean CNSsolve>remarks noe, cdih CNSsolve>remarks >0.0, >0.0001 CNSsolve>remarks violations.: $violations_noe, $violations_cdih CNSsolve>remarks =============================================================== CNSsolve> display overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,vean CNSsolve> display energies: $ener, $bond, $angl, $impr, $dihe, $vdw, $elec, $noe, $cdih, $coup, $sani, $vean %WDSUB-ERR: symbol not found: display energies: $ener, $bond, $angl, $impr, $dihe, $vdw, $elec, $noe, $cdih, $coup, ^^^^^ %WDSUB-ERR: symbol not found: display energies: $ener, $bond, $angl, $impr, $dihe, $vdw, $elec, $noe, $cdih, $coup, $sani, ^^^^^ %WDSUB-ERR: symbol not found: display energies: $ener, $bond, $angl, $impr, $dihe, $vdw, $elec, $noe, $cdih, $coup, $sani, $vean ^^^^^ CNSsolve> do (q=1) (all) SELRPN: 5529 atoms have been selected out of 5529 CNSsolve> write coordinates sele= (not resn TIP3) output = $filename end SELRPN: 1980 atoms have been selected out of 5529 ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB/resa_2.pdb opened. CWRITE: using atom subset. CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> write coordinates output = $waternam end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB_w/resa_2_waterEnd.pdb opened. CNSsolve> CNSsolve> delete sele = (resn TIP3) end SELRPN: 3549 atoms have been selected out of 5529 MAPIC: Atom numbers being modified SCRATC-warning: Pairs of Interacting Groups erased. SCRATC-warning: RESTraints DIHEdral database erased. SCRATC-warning: NOE restraints database erased. SCRATC-warning: j-coupling database erased. Status of internal molecular topology database: -> NATOM= 1980(MAXA= 200000) NBOND= 1999(MAXB= 200000) -> NTHETA= 3620(MAXT= 400000) NGRP= 128(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve>stop HEAP: maximum use = 14894784 current use = 0 bytes HEAP: maximum overhead = 3632 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 14894784 bytes Maximum dynamic memory overhead: 3632 bytes Program started at: 14:06:07 on 13-Sep-2010 Program stopped at: 14:10:14 on 13-Sep-2010 CPU time used: 245.7226 seconds ============================================================