============================================================ | | | 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: 14:06:05 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 = 372065056 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.372065E+09 (real) CNSsolve>evaluate ($count = 13 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 13.0000 (real) CNSsolve>evaluate ($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_13" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:13-Sep-2010 14:05:30 created by user: gliu COOR>REMARK VERSION:1.2 COOR>ATOM 1 HA MET 1 5.844 -18.349 0.983 1.00 44.11 COOR>ATOM 2 CB MET 1 4.934 -20.240 1.405 1.00 25.14 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($dyncount)) CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 29.123000 CNSsolve>evaluate ($xmax = $result) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -8.386000 CNSsolve>evaluate ($xmin = $result) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = -10.355000 CNSsolve>evaluate ($ymax = $result) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -46.082000 CNSsolve>evaluate ($ymin = $result) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 46.687000 CNSsolve>evaluate ($zmax = $result) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -2.589000 CNSsolve>evaluate ($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 $XTRANS set to -28.2140 (real) CNSsolve>while ($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 $XTRANS set to -9.35800 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -65.9100 (real) CNSsolve> while ($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 $YTRANS set to -47.0540 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -9.358000 -47.054000 -3.561000 ) 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 $thickness) SELRPN: 216 atoms have been selected out of 2628 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2628 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1980(MAXA= 200000) NBOND= 1999(MAXB= 200000) -> NTHETA= 3620(MAXT= 400000) NGRP= 128(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 1980 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -9.358000 -47.054000 15.295000 ) 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: 19 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 $thickness) SELRPN: 165 atoms have been selected out of 2628 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 552 atoms have been selected out of 2628 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2076(MAXA= 200000) NBOND= 2063(MAXB= 200000) -> NTHETA= 3652(MAXT= 400000) NGRP= 160(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 96 atoms have been selected out of 2076 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2724(MAXA= 200000) NBOND= 2495(MAXB= 200000) -> NTHETA= 3868(MAXT= 400000) NGRP= 376(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2724 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2724 COOR: using atom subset. COOR: translation vector =( -9.358000 -47.054000 34.151000 ) 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 2724 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: 16 atoms have been selected out of 2724 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 2724 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 $thickness) SELRPN: 162 atoms have been selected out of 2724 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 2724 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2190(MAXA= 200000) NBOND= 2139(MAXB= 200000) -> NTHETA= 3690(MAXT= 400000) NGRP= 198(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 2190 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2838(MAXA= 200000) NBOND= 2571(MAXB= 200000) -> NTHETA= 3906(MAXT= 400000) NGRP= 414(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2838 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2838 COOR: using atom subset. COOR: translation vector =( -9.358000 -47.054000 53.007000 ) 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 2838 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 2838 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 2838 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 $thickness) SELRPN: 211 atoms have been selected out of 2838 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 2838 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2205(MAXA= 200000) NBOND= 2149(MAXB= 200000) -> NTHETA= 3695(MAXT= 400000) NGRP= 203(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 2205 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -28.1980 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2853(MAXA= 200000) NBOND= 2581(MAXB= 200000) -> NTHETA= 3911(MAXT= 400000) NGRP= 419(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2853 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2853 COOR: using atom subset. COOR: translation vector =( -9.358000 -28.198000 -3.561000 ) 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 2853 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 2853 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 2853 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 $thickness) SELRPN: 197 atoms have been selected out of 2853 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 600 atoms have been selected out of 2853 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2253(MAXA= 200000) NBOND= 2181(MAXB= 200000) -> NTHETA= 3711(MAXT= 400000) NGRP= 219(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 48 atoms have been selected out of 2253 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2901(MAXA= 200000) NBOND= 2613(MAXB= 200000) -> NTHETA= 3927(MAXT= 400000) NGRP= 435(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2901 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2901 COOR: using atom subset. COOR: translation vector =( -9.358000 -28.198000 15.295000 ) 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 2901 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: 67 atoms have been selected out of 2901 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 2901 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 $thickness) SELRPN: 74 atoms have been selected out of 2901 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 423 atoms have been selected out of 2901 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2478(MAXA= 200000) NBOND= 2331(MAXB= 200000) -> NTHETA= 3786(MAXT= 400000) NGRP= 294(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 225 atoms have been selected out of 2478 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3126(MAXA= 200000) NBOND= 2763(MAXB= 200000) -> NTHETA= 4002(MAXT= 400000) NGRP= 510(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3126 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3126 COOR: using atom subset. COOR: translation vector =( -9.358000 -28.198000 34.151000 ) 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 3126 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 3126 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 3126 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 $thickness) SELRPN: 92 atoms have been selected out of 3126 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 441 atoms have been selected out of 3126 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2685(MAXA= 200000) NBOND= 2469(MAXB= 200000) -> NTHETA= 3855(MAXT= 400000) NGRP= 363(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 207 atoms have been selected out of 2685 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3333(MAXA= 200000) NBOND= 2901(MAXB= 200000) -> NTHETA= 4071(MAXT= 400000) NGRP= 579(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3333 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3333 COOR: using atom subset. COOR: translation vector =( -9.358000 -28.198000 53.007000 ) 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 3333 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 3333 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 3333 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 $thickness) SELRPN: 213 atoms have been selected out of 3333 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 3333 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2694(MAXA= 200000) NBOND= 2475(MAXB= 200000) -> NTHETA= 3858(MAXT= 400000) NGRP= 366(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 2694 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -9.34200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3342(MAXA= 200000) NBOND= 2907(MAXB= 200000) -> NTHETA= 4074(MAXT= 400000) NGRP= 582(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3342 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3342 COOR: using atom subset. COOR: translation vector =( -9.358000 -9.342000 -3.561000 ) 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 3342 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: 1 atoms have been selected out of 3342 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 3342 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 $thickness) SELRPN: 206 atoms have been selected out of 3342 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 621 atoms have been selected out of 3342 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2721(MAXA= 200000) NBOND= 2493(MAXB= 200000) -> NTHETA= 3867(MAXT= 400000) NGRP= 375(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 27 atoms have been selected out of 2721 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3369(MAXA= 200000) NBOND= 2925(MAXB= 200000) -> NTHETA= 4083(MAXT= 400000) NGRP= 591(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3369 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3369 COOR: using atom subset. COOR: translation vector =( -9.358000 -9.342000 15.295000 ) 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 3369 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: 16 atoms have been selected out of 3369 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 3369 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 $thickness) SELRPN: 160 atoms have been selected out of 3369 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 528 atoms have been selected out of 3369 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2841(MAXA= 200000) NBOND= 2573(MAXB= 200000) -> NTHETA= 3907(MAXT= 400000) NGRP= 415(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 120 atoms have been selected out of 2841 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3489(MAXA= 200000) NBOND= 3005(MAXB= 200000) -> NTHETA= 4123(MAXT= 400000) NGRP= 631(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3489 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3489 COOR: using atom subset. COOR: translation vector =( -9.358000 -9.342000 34.151000 ) 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 3489 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: 4 atoms have been selected out of 3489 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 3489 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 $thickness) SELRPN: 186 atoms have been selected out of 3489 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 3489 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2919(MAXA= 200000) NBOND= 2625(MAXB= 200000) -> NTHETA= 3933(MAXT= 400000) NGRP= 441(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 2919 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -9.358000 -9.342000 53.007000 ) 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: 0 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 $thickness) SELRPN: 216 atoms have been selected out of 3567 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3567 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2919(MAXA= 200000) NBOND= 2625(MAXB= 200000) -> NTHETA= 3933(MAXT= 400000) NGRP= 441(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2919 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 9.49800 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -65.9100 (real) CNSsolve> while ($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 $YTRANS set to -47.0540 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( 9.498000 -47.054000 -3.561000 ) 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: 0 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 $thickness) SELRPN: 216 atoms have been selected out of 3567 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3567 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2919(MAXA= 200000) NBOND= 2625(MAXB= 200000) -> NTHETA= 3933(MAXT= 400000) NGRP= 441(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2919 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( 9.498000 -47.054000 15.295000 ) 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: 40 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 $thickness) SELRPN: 123 atoms have been selected out of 3567 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 489 atoms have been selected out of 3567 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3078(MAXA= 200000) NBOND= 2731(MAXB= 200000) -> NTHETA= 3986(MAXT= 400000) NGRP= 494(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 159 atoms have been selected out of 3078 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( 9.498000 -47.054000 34.151000 ) 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: 91 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 $thickness) SELRPN: 71 atoms have been selected out of 3726 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 486 atoms have been selected out of 3726 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3240(MAXA= 200000) NBOND= 2839(MAXB= 200000) -> NTHETA= 4040(MAXT= 400000) NGRP= 548(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 162 atoms have been selected out of 3240 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3888 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3888 COOR: using atom subset. COOR: translation vector =( 9.498000 -47.054000 53.007000 ) 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 3888 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 3888 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 3888 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 $thickness) SELRPN: 183 atoms have been selected out of 3888 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 3888 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3324(MAXA= 200000) NBOND= 2895(MAXB= 200000) -> NTHETA= 4068(MAXT= 400000) NGRP= 576(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 3324 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -28.1980 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3972(MAXA= 200000) NBOND= 3327(MAXB= 200000) -> NTHETA= 4284(MAXT= 400000) NGRP= 792(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3972 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3972 COOR: using atom subset. COOR: translation vector =( 9.498000 -28.198000 -3.561000 ) 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 3972 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: 26 atoms have been selected out of 3972 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 3972 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 $thickness) SELRPN: 139 atoms have been selected out of 3972 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 495 atoms have been selected out of 3972 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3477(MAXA= 200000) NBOND= 2997(MAXB= 200000) -> NTHETA= 4119(MAXT= 400000) NGRP= 627(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 153 atoms have been selected out of 3477 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4125(MAXA= 200000) NBOND= 3429(MAXB= 200000) -> NTHETA= 4335(MAXT= 400000) NGRP= 843(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4125 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4125 COOR: using atom subset. COOR: translation vector =( 9.498000 -28.198000 15.295000 ) 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 4125 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: 188 atoms have been selected out of 4125 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 4125 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 $thickness) SELRPN: 0 atoms have been selected out of 4125 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 4125 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3561(MAXA= 200000) NBOND= 3053(MAXB= 200000) -> NTHETA= 4147(MAXT= 400000) NGRP= 655(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 3561 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4209(MAXA= 200000) NBOND= 3485(MAXB= 200000) -> NTHETA= 4363(MAXT= 400000) NGRP= 871(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4209 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4209 COOR: using atom subset. COOR: translation vector =( 9.498000 -28.198000 34.151000 ) 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 4209 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: 177 atoms have been selected out of 4209 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 4209 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 $thickness) SELRPN: 1 atoms have been selected out of 4209 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 4209 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3675(MAXA= 200000) NBOND= 3129(MAXB= 200000) -> NTHETA= 4185(MAXT= 400000) NGRP= 693(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 3675 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4323(MAXA= 200000) NBOND= 3561(MAXB= 200000) -> NTHETA= 4401(MAXT= 400000) NGRP= 909(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4323 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4323 COOR: using atom subset. COOR: translation vector =( 9.498000 -28.198000 53.007000 ) 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 4323 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: 17 atoms have been selected out of 4323 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 4323 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 $thickness) SELRPN: 160 atoms have been selected out of 4323 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 531 atoms have been selected out of 4323 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3792(MAXA= 200000) NBOND= 3207(MAXB= 200000) -> NTHETA= 4224(MAXT= 400000) NGRP= 732(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 117 atoms have been selected out of 3792 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -9.34200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4440(MAXA= 200000) NBOND= 3639(MAXB= 200000) -> NTHETA= 4440(MAXT= 400000) NGRP= 948(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4440 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4440 COOR: using atom subset. COOR: translation vector =( 9.498000 -9.342000 -3.561000 ) 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 4440 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 4440 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 4440 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 $thickness) SELRPN: 131 atoms have been selected out of 4440 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 489 atoms have been selected out of 4440 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3951(MAXA= 200000) NBOND= 3313(MAXB= 200000) -> NTHETA= 4277(MAXT= 400000) NGRP= 785(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 159 atoms have been selected out of 3951 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4599(MAXA= 200000) NBOND= 3745(MAXB= 200000) -> NTHETA= 4493(MAXT= 400000) NGRP= 1001(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4599 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4599 COOR: using atom subset. COOR: translation vector =( 9.498000 -9.342000 15.295000 ) 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 4599 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 4599 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 4599 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 $thickness) SELRPN: 77 atoms have been selected out of 4599 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 438 atoms have been selected out of 4599 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4161(MAXA= 200000) NBOND= 3453(MAXB= 200000) -> NTHETA= 4347(MAXT= 400000) NGRP= 855(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 210 atoms have been selected out of 4161 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4809(MAXA= 200000) NBOND= 3885(MAXB= 200000) -> NTHETA= 4563(MAXT= 400000) NGRP= 1071(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4809 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4809 COOR: using atom subset. COOR: translation vector =( 9.498000 -9.342000 34.151000 ) 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 4809 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: 42 atoms have been selected out of 4809 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 4809 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 $thickness) SELRPN: 124 atoms have been selected out of 4809 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 498 atoms have been selected out of 4809 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4311(MAXA= 200000) NBOND= 3553(MAXB= 200000) -> NTHETA= 4397(MAXT= 400000) NGRP= 905(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 150 atoms have been selected out of 4311 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4959(MAXA= 200000) NBOND= 3985(MAXB= 200000) -> NTHETA= 4613(MAXT= 400000) NGRP= 1121(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4959 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4959 COOR: using atom subset. COOR: translation vector =( 9.498000 -9.342000 53.007000 ) 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 4959 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 4959 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 4959 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 $thickness) SELRPN: 216 atoms have been selected out of 4959 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4959 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4311(MAXA= 200000) NBOND= 3553(MAXB= 200000) -> NTHETA= 4397(MAXT= 400000) NGRP= 905(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4311 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 28.3540 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -65.9100 (real) CNSsolve> while ($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 $YTRANS set to -47.0540 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4959(MAXA= 200000) NBOND= 3985(MAXB= 200000) -> NTHETA= 4613(MAXT= 400000) NGRP= 1121(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4959 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4959 COOR: using atom subset. COOR: translation vector =( 28.354000 -47.054000 -3.561000 ) 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 4959 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 4959 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 4959 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 $thickness) SELRPN: 216 atoms have been selected out of 4959 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4959 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4311(MAXA= 200000) NBOND= 3553(MAXB= 200000) -> NTHETA= 4397(MAXT= 400000) NGRP= 905(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4311 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4959(MAXA= 200000) NBOND= 3985(MAXB= 200000) -> NTHETA= 4613(MAXT= 400000) NGRP= 1121(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4959 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4959 COOR: using atom subset. COOR: translation vector =( 28.354000 -47.054000 15.295000 ) 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 4959 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: 16 atoms have been selected out of 4959 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 4959 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 $thickness) SELRPN: 170 atoms have been selected out of 4959 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 4959 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4401(MAXA= 200000) NBOND= 3613(MAXB= 200000) -> NTHETA= 4427(MAXT= 400000) NGRP= 935(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 4401 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5049(MAXA= 200000) NBOND= 4045(MAXB= 200000) -> NTHETA= 4643(MAXT= 400000) NGRP= 1151(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5049 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5049 COOR: using atom subset. COOR: translation vector =( 28.354000 -47.054000 34.151000 ) 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 5049 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: 20 atoms have been selected out of 5049 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 5049 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 $thickness) SELRPN: 153 atoms have been selected out of 5049 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 5049 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4530(MAXA= 200000) NBOND= 3699(MAXB= 200000) -> NTHETA= 4470(MAXT= 400000) NGRP= 978(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 4530 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5178(MAXA= 200000) NBOND= 4131(MAXB= 200000) -> NTHETA= 4686(MAXT= 400000) NGRP= 1194(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5178 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5178 COOR: using atom subset. COOR: translation vector =( 28.354000 -47.054000 53.007000 ) 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 5178 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 5178 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 5178 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 $thickness) SELRPN: 210 atoms have been selected out of 5178 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 5178 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4548(MAXA= 200000) NBOND= 3711(MAXB= 200000) -> NTHETA= 4476(MAXT= 400000) NGRP= 984(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 4548 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -28.1980 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5196(MAXA= 200000) NBOND= 4143(MAXB= 200000) -> NTHETA= 4692(MAXT= 400000) NGRP= 1200(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5196 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5196 COOR: using atom subset. COOR: translation vector =( 28.354000 -28.198000 -3.561000 ) 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 5196 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: 1 atoms have been selected out of 5196 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 5196 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 $thickness) SELRPN: 207 atoms have been selected out of 5196 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 5196 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4572(MAXA= 200000) NBOND= 3727(MAXB= 200000) -> NTHETA= 4484(MAXT= 400000) NGRP= 992(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 4572 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( 28.354000 -28.198000 15.295000 ) 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: 53 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 $thickness) SELRPN: 104 atoms have been selected out of 5220 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 5220 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4749(MAXA= 200000) NBOND= 3845(MAXB= 200000) -> NTHETA= 4543(MAXT= 400000) NGRP= 1051(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 4749 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5397(MAXA= 200000) NBOND= 4277(MAXB= 200000) -> NTHETA= 4759(MAXT= 400000) NGRP= 1267(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5397 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5397 COOR: using atom subset. COOR: translation vector =( 28.354000 -28.198000 34.151000 ) 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 5397 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: 37 atoms have been selected out of 5397 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 5397 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 $thickness) SELRPN: 117 atoms have been selected out of 5397 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 5397 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4935(MAXA= 200000) NBOND= 3969(MAXB= 200000) -> NTHETA= 4605(MAXT= 400000) NGRP= 1113(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 4935 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5583(MAXA= 200000) NBOND= 4401(MAXB= 200000) -> NTHETA= 4821(MAXT= 400000) NGRP= 1329(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5583 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5583 COOR: using atom subset. COOR: translation vector =( 28.354000 -28.198000 53.007000 ) 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 5583 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: 2 atoms have been selected out of 5583 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 5583 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 $thickness) SELRPN: 202 atoms have been selected out of 5583 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 612 atoms have been selected out of 5583 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4971(MAXA= 200000) NBOND= 3993(MAXB= 200000) -> NTHETA= 4617(MAXT= 400000) NGRP= 1125(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 36 atoms have been selected out of 4971 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -9.34200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5619(MAXA= 200000) NBOND= 4425(MAXB= 200000) -> NTHETA= 4833(MAXT= 400000) NGRP= 1341(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5619 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5619 COOR: using atom subset. COOR: translation vector =( 28.354000 -9.342000 -3.561000 ) 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 5619 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 5619 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 5619 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 $thickness) SELRPN: 210 atoms have been selected out of 5619 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 5619 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4989(MAXA= 200000) NBOND= 4005(MAXB= 200000) -> NTHETA= 4623(MAXT= 400000) NGRP= 1131(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 4989 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5637(MAXA= 200000) NBOND= 4437(MAXB= 200000) -> NTHETA= 4839(MAXT= 400000) NGRP= 1347(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5637 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5637 COOR: using atom subset. COOR: translation vector =( 28.354000 -9.342000 15.295000 ) 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 5637 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 5637 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 5637 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 $thickness) SELRPN: 136 atoms have been selected out of 5637 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 504 atoms have been selected out of 5637 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5133(MAXA= 200000) NBOND= 4101(MAXB= 200000) -> NTHETA= 4671(MAXT= 400000) NGRP= 1179(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 144 atoms have been selected out of 5133 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5781(MAXA= 200000) NBOND= 4533(MAXB= 200000) -> NTHETA= 4887(MAXT= 400000) NGRP= 1395(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5781 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5781 COOR: using atom subset. COOR: translation vector =( 28.354000 -9.342000 34.151000 ) 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 5781 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 5781 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 5781 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 $thickness) SELRPN: 127 atoms have been selected out of 5781 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 483 atoms have been selected out of 5781 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 165 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 28.354000 -9.342000 53.007000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 47.2100 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -65.9100 (real) CNSsolve> while ($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 $YTRANS set to -47.0540 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -47.054000 -3.561000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -47.054000 15.295000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -47.054000 34.151000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -47.054000 53.007000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -28.1980 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -28.198000 -3.561000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -28.198000 15.295000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -28.198000 34.151000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -28.198000 53.007000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -9.34200 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -22.4170 (real) CNSsolve> while ($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 $ZTRANS set to -3.56100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -9.342000 -3.561000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 15.2950 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -9.342000 15.295000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 34.1510 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -9.342000 34.151000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 53.0070 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5946(MAXA= 200000) NBOND= 4643(MAXB= 200000) -> NTHETA= 4942(MAXT= 400000) NGRP= 1450(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5946 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5946 COOR: using atom subset. COOR: translation vector =( 47.210000 -9.342000 53.007000 ) 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 5946 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 5946 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 5946 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 $thickness) SELRPN: 216 atoms have been selected out of 5946 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5946 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5298 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5298 atoms have been selected out of 5298 CNSsolve>show min (store1) (segid w*) SELRPN: 3318 atoms have been selected out of 5298 SHOW: minimum of selected elements = 1981.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3318 atoms have been selected out of 5298 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3318 atoms have been selected out of 5298 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3318 atoms have been selected out of 5298 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5298 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5298(MAXA= 200000) NBOND= 4211(MAXB= 200000) -> NTHETA= 4726(MAXT= 400000) NGRP= 1234(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") CNSsolve>! write coordinates sele= (all) output =$filename end CNSsolve> CNSsolve>set echo on message on end CNSsolve> do (segid = " ") (segid "PROT") SELRPN: 1980 atoms have been selected out of 5298 CNSsolve> CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec end CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_13_waterIni.pdb" (string) CNSsolve> write coordinates output = $waternam0 end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB_w/resa_13_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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 3 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 2 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 22 and name C ) (resid 23 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 23 and name N ) (resid 23 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 23 and name C ) (resid 24 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 24 and name N ) (resid 24 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 48 and name C ) (resid 49 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 49 and name N ) (resid 49 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 49 and name C ) (resid 50 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 50 and name N ) (resid 50 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 50 and name C ) (resid 51 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 51 and name N ) (resid 51 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 51 and name C ) (resid 52 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 52 and name N ) (resid 52 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 52 and name C ) (resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 53 and name N ) (resid 53 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 73 and name C ) (resid 74 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 74 and name N ) (resid 74 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 74 and name C ) (resid 75 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 75 and name N ) (resid 75 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 75 and name C ) (resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 76 and name N ) (resid 76 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 83 and name C ) (resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 84 and name N ) (resid 84 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 84 and name C ) (resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 85 and name N ) (resid 85 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 85 and name C ) (resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 86 and name N ) (resid 86 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 99 and name C ) (resid 100 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 100 and name N ) (resid 100 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 100 and name C ) (resid 101 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 101 and name N ) (resid 101 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 101 and name C ) (resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 102 and name N ) (resid 102 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 107 and name C ) (resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 108 and name N ) (resid 108 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 108 and name C ) (resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 109 and name N ) (resid 109 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5298 SELRPN: 1 atoms have been selected out of 5298 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 5298 SELRPN: 1 atoms have been selected out of 5298 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: 3318 atoms have been selected out of 5298 SELRPN: 3318 atoms have been selected out of 5298 SELRPN: 3318 atoms have been selected out of 5298 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 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 5298 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9954 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9420 exclusions and 5057 interactions(1-4) NBONDS: found 541146 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-6868.181 grad(E)=10.356 E(BOND)=18.402 E(ANGL)=14.437 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=622.682 E(ELEC)=-8275.662 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-6955.984 grad(E)=8.659 E(BOND)=23.229 E(ANGL)=21.601 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=614.435 E(ELEC)=-8367.209 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7074.045 grad(E)=8.035 E(BOND)=101.787 E(ANGL)=136.017 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=589.883 E(ELEC)=-8653.693 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7225.716 grad(E)=6.560 E(BOND)=213.188 E(ANGL)=67.159 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=570.290 E(ELEC)=-8828.313 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7294.930 grad(E)=7.044 E(BOND)=431.585 E(ANGL)=22.897 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=547.900 E(ELEC)=-9049.273 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7516.437 grad(E)=6.488 E(BOND)=470.639 E(ANGL)=25.626 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=550.914 E(ELEC)=-9315.576 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-7658.810 grad(E)=8.913 E(BOND)=763.615 E(ANGL)=46.523 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=570.648 E(ELEC)=-9791.557 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8007.628 grad(E)=11.962 E(BOND)=627.882 E(ANGL)=105.389 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=621.808 E(ELEC)=-10114.668 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8008.588 grad(E)=11.484 E(BOND)=627.897 E(ANGL)=92.736 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=617.802 E(ELEC)=-10098.984 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8377.249 grad(E)=9.495 E(BOND)=601.359 E(ANGL)=87.969 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=667.967 E(ELEC)=-10486.504 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8378.365 grad(E)=9.157 E(BOND)=596.209 E(ANGL)=76.709 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=663.990 E(ELEC)=-10467.234 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-8529.373 grad(E)=7.525 E(BOND)=360.887 E(ANGL)=59.685 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=653.214 E(ELEC)=-10355.119 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-8534.894 grad(E)=6.660 E(BOND)=387.344 E(ANGL)=44.188 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=654.585 E(ELEC)=-10372.971 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-8607.559 grad(E)=5.821 E(BOND)=301.839 E(ANGL)=26.323 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=650.395 E(ELEC)=-10338.077 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-8625.210 grad(E)=6.422 E(BOND)=254.406 E(ANGL)=31.265 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=647.597 E(ELEC)=-10310.440 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-8683.922 grad(E)=7.053 E(BOND)=193.294 E(ANGL)=113.426 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=631.783 E(ELEC)=-10374.386 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-8687.043 grad(E)=6.421 E(BOND)=202.066 E(ANGL)=87.245 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=634.345 E(ELEC)=-10362.659 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-8783.904 grad(E)=6.148 E(BOND)=161.550 E(ANGL)=81.479 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=626.327 E(ELEC)=-10405.220 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- NBONDS: found 541228 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-8864.026 grad(E)=7.606 E(BOND)=173.660 E(ANGL)=81.409 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=621.138 E(ELEC)=-10492.193 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9042.943 grad(E)=8.337 E(BOND)=318.893 E(ANGL)=58.105 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=596.570 E(ELEC)=-10768.472 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-9043.011 grad(E)=8.414 E(BOND)=323.343 E(ANGL)=59.321 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=596.364 E(ELEC)=-10774.000 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9139.887 grad(E)=7.489 E(BOND)=584.762 E(ANGL)=56.466 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=567.392 E(ELEC)=-11100.467 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9166.927 grad(E)=5.945 E(BOND)=474.352 E(ANGL)=28.924 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=574.612 E(ELEC)=-10996.776 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9209.724 grad(E)=5.571 E(BOND)=423.512 E(ANGL)=29.039 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=571.318 E(ELEC)=-10985.553 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-9237.277 grad(E)=6.085 E(BOND)=373.997 E(ANGL)=37.327 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=566.407 E(ELEC)=-10966.969 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =-9296.624 grad(E)=7.259 E(BOND)=283.909 E(ANGL)=68.003 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=575.007 E(ELEC)=-10975.504 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9298.524 grad(E)=6.702 E(BOND)=294.485 E(ANGL)=55.938 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=573.336 E(ELEC)=-10974.243 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-9385.646 grad(E)=6.133 E(BOND)=257.258 E(ANGL)=57.593 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=595.059 E(ELEC)=-11047.516 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-9405.294 grad(E)=6.658 E(BOND)=258.432 E(ANGL)=72.305 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=617.870 E(ELEC)=-11105.861 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-9409.419 grad(E)=9.716 E(BOND)=252.868 E(ANGL)=94.776 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=632.450 E(ELEC)=-11141.474 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-9458.022 grad(E)=6.116 E(BOND)=248.463 E(ANGL)=40.831 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=624.456 E(ELEC)=-11123.733 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-9519.859 grad(E)=5.561 E(BOND)=275.151 E(ANGL)=35.258 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=632.598 E(ELEC)=-11214.827 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- NBONDS: found 541661 intra-atom interactions --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-9570.203 grad(E)=6.666 E(BOND)=401.395 E(ANGL)=54.555 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=659.021 E(ELEC)=-11437.134 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-9573.402 grad(E)=6.114 E(BOND)=370.071 E(ANGL)=45.571 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=653.178 E(ELEC)=-11394.183 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0011 ----------------------- | Etotal =-9662.278 grad(E)=6.698 E(BOND)=475.869 E(ANGL)=46.560 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=699.823 E(ELEC)=-11636.491 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-9662.298 grad(E)=6.662 E(BOND)=473.418 E(ANGL)=46.055 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=698.910 E(ELEC)=-11632.641 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-9757.043 grad(E)=6.816 E(BOND)=402.235 E(ANGL)=46.757 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=750.124 E(ELEC)=-11708.121 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-9758.583 grad(E)=6.415 E(BOND)=404.894 E(ANGL)=40.517 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=743.728 E(ELEC)=-11699.683 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-9840.553 grad(E)=5.778 E(BOND)=333.840 E(ANGL)=47.722 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=779.330 E(ELEC)=-11753.406 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-9841.956 grad(E)=5.939 E(BOND)=328.543 E(ANGL)=53.444 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=785.535 E(ELEC)=-11761.438 | | E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- 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 5298 CNSsolve> do (refx=x) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refy=y) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refz=z) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2093 atoms have been selected out of 5298 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15894 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9420 exclusions and 5057 interactions(1-4) NBONDS: found 541807 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9841.956 grad(E)=5.939 E(BOND)=328.543 E(ANGL)=53.444 | | E(DIHE)=748.943 E(IMPR)=0.185 E(VDW )=785.535 E(ELEC)=-11761.438 | | E(HARM)=0.000 E(CDIH)=0.007 E(NOE )=2.825 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9851.684 grad(E)=5.621 E(BOND)=324.088 E(ANGL)=51.470 | | E(DIHE)=748.680 E(IMPR)=0.185 E(VDW )=783.423 E(ELEC)=-11762.320 | | E(HARM)=0.001 E(CDIH)=0.008 E(NOE )=2.780 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9914.786 grad(E)=3.636 E(BOND)=302.506 E(ANGL)=39.159 | | E(DIHE)=746.334 E(IMPR)=0.207 E(VDW )=764.706 E(ELEC)=-11770.250 | | E(HARM)=0.125 E(CDIH)=0.030 E(NOE )=2.397 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-9933.970 grad(E)=4.462 E(BOND)=312.387 E(ANGL)=36.566 | | E(DIHE)=744.179 E(IMPR)=0.274 E(VDW )=747.700 E(ELEC)=-11777.647 | | E(HARM)=0.423 E(CDIH)=0.080 E(NOE )=2.069 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-10022.172 grad(E)=3.558 E(BOND)=311.605 E(ANGL)=42.313 | | E(DIHE)=740.965 E(IMPR)=0.750 E(VDW )=715.657 E(ELEC)=-11836.238 | | E(HARM)=1.190 E(CDIH)=0.165 E(NOE )=1.421 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-10105.901 grad(E)=5.743 E(BOND)=396.896 E(ANGL)=77.052 | | E(DIHE)=733.710 E(IMPR)=3.557 E(VDW )=647.741 E(ELEC)=-11971.420 | | E(HARM)=5.486 E(CDIH)=0.656 E(NOE )=0.420 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-10272.861 grad(E)=6.422 E(BOND)=416.120 E(ANGL)=150.702 | | E(DIHE)=722.034 E(IMPR)=14.161 E(VDW )=562.926 E(ELEC)=-12158.664 | | E(HARM)=18.751 E(CDIH)=1.035 E(NOE )=0.074 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-10273.022 grad(E)=6.228 E(BOND)=412.049 E(ANGL)=147.432 | | E(DIHE)=722.365 E(IMPR)=13.737 E(VDW )=565.165 E(ELEC)=-12153.072 | | E(HARM)=18.210 E(CDIH)=1.016 E(NOE )=0.077 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-10425.970 grad(E)=5.069 E(BOND)=339.372 E(ANGL)=226.040 | | E(DIHE)=711.482 E(IMPR)=31.665 E(VDW )=511.818 E(ELEC)=-12288.265 | | E(HARM)=40.875 E(CDIH)=0.974 E(NOE )=0.069 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10427.115 grad(E)=4.650 E(BOND)=336.133 E(ANGL)=217.127 | | E(DIHE)=712.250 E(IMPR)=29.982 E(VDW )=515.332 E(ELEC)=-12277.638 | | E(HARM)=38.675 E(CDIH)=0.955 E(NOE )=0.068 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10503.473 grad(E)=4.105 E(BOND)=333.478 E(ANGL)=258.455 | | E(DIHE)=708.706 E(IMPR)=39.737 E(VDW )=493.160 E(ELEC)=-12389.771 | | E(HARM)=52.251 E(CDIH)=0.375 E(NOE )=0.137 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10504.148 grad(E)=3.753 E(BOND)=327.963 E(ANGL)=253.878 | | E(DIHE)=708.989 E(IMPR)=38.844 E(VDW )=494.882 E(ELEC)=-12380.205 | | E(HARM)=50.974 E(CDIH)=0.398 E(NOE )=0.129 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-10564.037 grad(E)=3.076 E(BOND)=337.602 E(ANGL)=251.084 | | E(DIHE)=708.198 E(IMPR)=42.033 E(VDW )=477.773 E(ELEC)=-12438.511 | | E(HARM)=57.507 E(CDIH)=0.033 E(NOE )=0.244 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-10567.722 grad(E)=3.769 E(BOND)=352.768 E(ANGL)=252.682 | | E(DIHE)=707.969 E(IMPR)=43.104 E(VDW )=472.652 E(ELEC)=-12456.995 | | E(HARM)=59.792 E(CDIH)=0.015 E(NOE )=0.292 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-10621.864 grad(E)=3.965 E(BOND)=385.251 E(ANGL)=232.699 | | E(DIHE)=707.831 E(IMPR)=44.175 E(VDW )=451.887 E(ELEC)=-12511.920 | | E(HARM)=67.581 E(CDIH)=0.000 E(NOE )=0.631 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-10622.906 grad(E)=3.504 E(BOND)=375.435 E(ANGL)=233.736 | | E(DIHE)=707.836 E(IMPR)=44.014 E(VDW )=454.241 E(ELEC)=-12505.279 | | E(HARM)=66.530 E(CDIH)=0.000 E(NOE )=0.580 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-10684.807 grad(E)=3.155 E(BOND)=383.586 E(ANGL)=210.905 | | E(DIHE)=708.659 E(IMPR)=41.859 E(VDW )=442.874 E(ELEC)=-12544.679 | | E(HARM)=71.190 E(CDIH)=0.011 E(NOE )=0.789 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-10693.066 grad(E)=4.245 E(BOND)=402.672 E(ANGL)=206.419 | | E(DIHE)=709.203 E(IMPR)=40.977 E(VDW )=437.776 E(ELEC)=-12565.220 | | E(HARM)=74.160 E(CDIH)=0.024 E(NOE )=0.922 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-10761.933 grad(E)=3.579 E(BOND)=364.366 E(ANGL)=184.704 | | E(DIHE)=711.707 E(IMPR)=37.214 E(VDW )=431.917 E(ELEC)=-12575.851 | | E(HARM)=82.857 E(CDIH)=0.109 E(NOE )=1.045 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-10761.955 grad(E)=3.523 E(BOND)=364.251 E(ANGL)=184.748 | | E(DIHE)=711.656 E(IMPR)=37.265 E(VDW )=431.972 E(ELEC)=-12575.668 | | E(HARM)=82.673 E(CDIH)=0.106 E(NOE )=1.042 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-10802.230 grad(E)=3.410 E(BOND)=328.591 E(ANGL)=170.485 | | E(DIHE)=711.940 E(IMPR)=34.523 E(VDW )=429.899 E(ELEC)=-12567.623 | | E(HARM)=88.985 E(CDIH)=0.075 E(NOE )=0.894 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-10802.730 grad(E)=3.102 E(BOND)=328.543 E(ANGL)=171.256 | | E(DIHE)=711.905 E(IMPR)=34.758 E(VDW )=429.981 E(ELEC)=-12568.437 | | E(HARM)=88.280 E(CDIH)=0.076 E(NOE )=0.908 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-10841.289 grad(E)=2.696 E(BOND)=320.957 E(ANGL)=162.328 | | E(DIHE)=710.729 E(IMPR)=32.734 E(VDW )=427.609 E(ELEC)=-12589.119 | | E(HARM)=92.754 E(CDIH)=0.045 E(NOE )=0.674 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-10843.820 grad(E)=3.303 E(BOND)=325.972 E(ANGL)=161.425 | | E(DIHE)=710.362 E(IMPR)=32.150 E(VDW )=427.131 E(ELEC)=-12595.941 | | E(HARM)=94.433 E(CDIH)=0.043 E(NOE )=0.606 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10889.367 grad(E)=2.951 E(BOND)=329.351 E(ANGL)=149.572 | | E(DIHE)=707.779 E(IMPR)=30.024 E(VDW )=423.740 E(ELEC)=-12631.955 | | E(HARM)=101.595 E(CDIH)=0.170 E(NOE )=0.358 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-10889.911 grad(E)=3.245 E(BOND)=333.147 E(ANGL)=149.392 | | E(DIHE)=707.481 E(IMPR)=29.808 E(VDW )=423.489 E(ELEC)=-12636.347 | | E(HARM)=102.589 E(CDIH)=0.197 E(NOE )=0.332 | ------------------------------------------------------------------------------- NBONDS: found 541938 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-10935.501 grad(E)=3.124 E(BOND)=339.737 E(ANGL)=148.268 | | E(DIHE)=703.121 E(IMPR)=28.616 E(VDW )=420.174 E(ELEC)=-12688.182 | | E(HARM)=112.456 E(CDIH)=0.154 E(NOE )=0.155 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10935.510 grad(E)=3.162 E(BOND)=340.236 E(ANGL)=148.414 | | E(DIHE)=703.064 E(IMPR)=28.605 E(VDW )=420.148 E(ELEC)=-12688.892 | | E(HARM)=112.607 E(CDIH)=0.154 E(NOE )=0.153 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-10970.915 grad(E)=3.328 E(BOND)=365.655 E(ANGL)=167.482 | | E(DIHE)=698.419 E(IMPR)=28.435 E(VDW )=421.413 E(ELEC)=-12776.693 | | E(HARM)=124.111 E(CDIH)=0.139 E(NOE )=0.125 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-10972.140 grad(E)=2.822 E(BOND)=356.793 E(ANGL)=163.166 | | E(DIHE)=699.107 E(IMPR)=28.417 E(VDW )=421.042 E(ELEC)=-12763.111 | | E(HARM)=122.183 E(CDIH)=0.136 E(NOE )=0.127 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11004.781 grad(E)=2.624 E(BOND)=359.680 E(ANGL)=168.017 | | E(DIHE)=696.314 E(IMPR)=28.913 E(VDW )=424.583 E(ELEC)=-12813.078 | | E(HARM)=130.536 E(CDIH)=0.039 E(NOE )=0.216 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11005.500 grad(E)=2.983 E(BOND)=364.006 E(ANGL)=169.641 | | E(DIHE)=695.848 E(IMPR)=29.028 E(VDW )=425.301 E(ELEC)=-12821.686 | | E(HARM)=132.082 E(CDIH)=0.044 E(NOE )=0.237 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-11049.877 grad(E)=2.679 E(BOND)=354.774 E(ANGL)=172.146 | | E(DIHE)=692.408 E(IMPR)=30.468 E(VDW )=428.150 E(ELEC)=-12871.503 | | E(HARM)=143.167 E(CDIH)=0.064 E(NOE )=0.449 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0003 ----------------------- | Etotal =-11055.374 grad(E)=3.593 E(BOND)=361.603 E(ANGL)=177.170 | | E(DIHE)=690.772 E(IMPR)=31.329 E(VDW )=430.124 E(ELEC)=-12896.289 | | E(HARM)=149.250 E(CDIH)=0.082 E(NOE )=0.585 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-11112.991 grad(E)=3.088 E(BOND)=363.254 E(ANGL)=196.224 | | E(DIHE)=686.160 E(IMPR)=34.784 E(VDW )=435.699 E(ELEC)=-12999.399 | | E(HARM)=169.259 E(CDIH)=0.051 E(NOE )=0.976 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-11114.400 grad(E)=3.538 E(BOND)=369.354 E(ANGL)=202.195 | | E(DIHE)=685.360 E(IMPR)=35.507 E(VDW )=437.076 E(ELEC)=-13018.299 | | E(HARM)=173.301 E(CDIH)=0.048 E(NOE )=1.059 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11155.500 grad(E)=3.856 E(BOND)=374.074 E(ANGL)=219.794 | | E(DIHE)=681.811 E(IMPR)=40.341 E(VDW )=446.487 E(ELEC)=-13118.542 | | E(HARM)=199.344 E(CDIH)=0.000 E(NOE )=1.191 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-11158.372 grad(E)=3.090 E(BOND)=364.908 E(ANGL)=213.978 | | E(DIHE)=682.494 E(IMPR)=39.281 E(VDW )=444.236 E(ELEC)=-13098.103 | | E(HARM)=193.672 E(CDIH)=0.000 E(NOE )=1.162 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11194.529 grad(E)=2.715 E(BOND)=353.913 E(ANGL)=212.735 | | E(DIHE)=680.983 E(IMPR)=41.198 E(VDW )=450.446 E(ELEC)=-13143.113 | | E(HARM)=208.362 E(CDIH)=0.000 E(NOE )=0.947 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-11195.770 grad(E)=3.106 E(BOND)=356.626 E(ANGL)=213.690 | | E(DIHE)=680.669 E(IMPR)=41.659 E(VDW )=452.010 E(ELEC)=-13153.168 | | E(HARM)=211.844 E(CDIH)=0.000 E(NOE )=0.902 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refy=y) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refz=z) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15894 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11407.614 grad(E)=3.214 E(BOND)=356.626 E(ANGL)=213.690 | | E(DIHE)=680.669 E(IMPR)=41.659 E(VDW )=452.010 E(ELEC)=-13153.168 | | E(HARM)=0.000 E(CDIH)=0.000 E(NOE )=0.902 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11416.654 grad(E)=2.638 E(BOND)=353.230 E(ANGL)=211.930 | | E(DIHE)=680.456 E(IMPR)=41.660 E(VDW )=450.998 E(ELEC)=-13155.810 | | E(HARM)=0.004 E(CDIH)=0.000 E(NOE )=0.878 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11433.667 grad(E)=2.391 E(BOND)=357.089 E(ANGL)=207.159 | | E(DIHE)=679.575 E(IMPR)=41.682 E(VDW )=446.864 E(ELEC)=-13166.929 | | E(HARM)=0.114 E(CDIH)=0.000 E(NOE )=0.778 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11456.240 grad(E)=1.818 E(BOND)=358.977 E(ANGL)=201.792 | | E(DIHE)=679.246 E(IMPR)=41.925 E(VDW )=442.814 E(ELEC)=-13181.934 | | E(HARM)=0.297 E(CDIH)=0.016 E(NOE )=0.627 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11466.862 grad(E)=2.794 E(BOND)=374.949 E(ANGL)=199.197 | | E(DIHE)=678.854 E(IMPR)=42.333 E(VDW )=437.927 E(ELEC)=-13201.455 | | E(HARM)=0.786 E(CDIH)=0.089 E(NOE )=0.458 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11502.899 grad(E)=2.543 E(BOND)=377.600 E(ANGL)=205.534 | | E(DIHE)=678.730 E(IMPR)=44.016 E(VDW )=429.850 E(ELEC)=-13241.446 | | E(HARM)=2.480 E(CDIH)=0.138 E(NOE )=0.199 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11503.161 grad(E)=2.767 E(BOND)=379.793 E(ANGL)=207.048 | | E(DIHE)=678.728 E(IMPR)=44.200 E(VDW )=429.191 E(ELEC)=-13245.149 | | E(HARM)=2.700 E(CDIH)=0.147 E(NOE )=0.181 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-11535.095 grad(E)=2.593 E(BOND)=380.026 E(ANGL)=229.035 | | E(DIHE)=677.696 E(IMPR)=47.327 E(VDW )=421.565 E(ELEC)=-13297.057 | | E(HARM)=6.149 E(CDIH)=0.113 E(NOE )=0.051 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-11535.439 grad(E)=2.336 E(BOND)=377.797 E(ANGL)=226.099 | | E(DIHE)=677.783 E(IMPR)=47.001 E(VDW )=422.172 E(ELEC)=-13292.208 | | E(HARM)=5.749 E(CDIH)=0.110 E(NOE )=0.060 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11560.473 grad(E)=2.084 E(BOND)=372.877 E(ANGL)=240.115 | | E(DIHE)=677.245 E(IMPR)=49.955 E(VDW )=420.570 E(ELEC)=-13330.180 | | E(HARM)=8.791 E(CDIH)=0.112 E(NOE )=0.041 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11560.668 grad(E)=2.273 E(BOND)=374.106 E(ANGL)=241.841 | | E(DIHE)=677.196 E(IMPR)=50.258 E(VDW )=420.478 E(ELEC)=-13333.837 | | E(HARM)=9.134 E(CDIH)=0.115 E(NOE )=0.040 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11587.200 grad(E)=2.310 E(BOND)=369.732 E(ANGL)=253.198 | | E(DIHE)=676.722 E(IMPR)=53.742 E(VDW )=419.605 E(ELEC)=-13373.634 | | E(HARM)=13.307 E(CDIH)=0.050 E(NOE )=0.076 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-11587.541 grad(E)=2.586 E(BOND)=371.389 E(ANGL)=255.233 | | E(DIHE)=676.665 E(IMPR)=54.209 E(VDW )=419.593 E(ELEC)=-13378.685 | | E(HARM)=13.926 E(CDIH)=0.048 E(NOE )=0.082 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-11617.484 grad(E)=2.137 E(BOND)=368.524 E(ANGL)=268.389 | | E(DIHE)=675.281 E(IMPR)=58.271 E(VDW )=418.610 E(ELEC)=-13427.007 | | E(HARM)=20.234 E(CDIH)=0.008 E(NOE )=0.206 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-11617.886 grad(E)=2.392 E(BOND)=370.419 E(ANGL)=271.034 | | E(DIHE)=675.107 E(IMPR)=58.828 E(VDW )=418.610 E(ELEC)=-13433.305 | | E(HARM)=21.188 E(CDIH)=0.007 E(NOE )=0.227 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11644.929 grad(E)=2.283 E(BOND)=377.234 E(ANGL)=284.199 | | E(DIHE)=673.250 E(IMPR)=62.908 E(VDW )=418.051 E(ELEC)=-13489.874 | | E(HARM)=28.905 E(CDIH)=0.005 E(NOE )=0.393 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11644.976 grad(E)=2.381 E(BOND)=378.308 E(ANGL)=285.060 | | E(DIHE)=673.171 E(IMPR)=63.094 E(VDW )=418.060 E(ELEC)=-13492.361 | | E(HARM)=29.285 E(CDIH)=0.005 E(NOE )=0.401 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-11667.967 grad(E)=2.434 E(BOND)=392.418 E(ANGL)=298.780 | | E(DIHE)=671.451 E(IMPR)=66.964 E(VDW )=418.058 E(ELEC)=-13554.911 | | E(HARM)=38.675 E(CDIH)=0.029 E(NOE )=0.568 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= -0.0001 ----------------------- | Etotal =-11668.451 grad(E)=2.108 E(BOND)=388.007 E(ANGL)=296.500 | | E(DIHE)=671.660 E(IMPR)=66.459 E(VDW )=417.983 E(ELEC)=-13547.018 | | E(HARM)=37.386 E(CDIH)=0.025 E(NOE )=0.545 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-11694.265 grad(E)=2.119 E(BOND)=391.183 E(ANGL)=298.514 | | E(DIHE)=669.925 E(IMPR)=68.399 E(VDW )=418.461 E(ELEC)=-13585.672 | | E(HARM)=44.278 E(CDIH)=0.067 E(NOE )=0.580 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-11699.311 grad(E)=3.256 E(BOND)=402.863 E(ANGL)=301.982 | | E(DIHE)=668.790 E(IMPR)=69.809 E(VDW )=419.090 E(ELEC)=-13612.124 | | E(HARM)=49.525 E(CDIH)=0.148 E(NOE )=0.605 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-11745.341 grad(E)=2.391 E(BOND)=403.967 E(ANGL)=309.115 | | E(DIHE)=665.919 E(IMPR)=72.813 E(VDW )=421.824 E(ELEC)=-13683.708 | | E(HARM)=63.927 E(CDIH)=0.263 E(NOE )=0.538 | ------------------------------------------------------------------------------- NBONDS: found 542507 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-11759.542 grad(E)=3.451 E(BOND)=422.934 E(ANGL)=323.916 | | E(DIHE)=663.385 E(IMPR)=76.120 E(VDW )=425.834 E(ELEC)=-13752.934 | | E(HARM)=80.302 E(CDIH)=0.420 E(NOE )=0.481 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-11809.113 grad(E)=3.475 E(BOND)=430.122 E(ANGL)=348.531 | | E(DIHE)=659.481 E(IMPR)=81.228 E(VDW )=440.906 E(ELEC)=-13889.339 | | E(HARM)=119.481 E(CDIH)=0.222 E(NOE )=0.255 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-11810.832 grad(E)=2.916 E(BOND)=422.346 E(ANGL)=343.072 | | E(DIHE)=660.051 E(IMPR)=80.343 E(VDW )=438.172 E(ELEC)=-13868.039 | | E(HARM)=112.739 E(CDIH)=0.202 E(NOE )=0.282 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-11853.827 grad(E)=2.678 E(BOND)=410.165 E(ANGL)=345.274 | | E(DIHE)=657.816 E(IMPR)=81.002 E(VDW )=447.170 E(ELEC)=-13932.818 | | E(HARM)=137.254 E(CDIH)=0.056 E(NOE )=0.255 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-11855.057 grad(E)=3.159 E(BOND)=413.335 E(ANGL)=346.833 | | E(DIHE)=657.383 E(IMPR)=81.182 E(VDW )=449.236 E(ELEC)=-13945.911 | | E(HARM)=142.583 E(CDIH)=0.047 E(NOE )=0.254 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-11902.129 grad(E)=2.807 E(BOND)=410.015 E(ANGL)=347.606 | | E(DIHE)=655.381 E(IMPR)=80.671 E(VDW )=463.218 E(ELEC)=-14033.997 | | E(HARM)=174.645 E(CDIH)=0.022 E(NOE )=0.309 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11902.319 grad(E)=2.992 E(BOND)=411.893 E(ANGL)=348.280 | | E(DIHE)=655.253 E(IMPR)=80.661 E(VDW )=464.285 E(ELEC)=-14040.030 | | E(HARM)=177.002 E(CDIH)=0.022 E(NOE )=0.315 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11937.577 grad(E)=3.147 E(BOND)=416.748 E(ANGL)=341.196 | | E(DIHE)=653.873 E(IMPR)=79.167 E(VDW )=479.189 E(ELEC)=-14118.142 | | E(HARM)=210.051 E(CDIH)=0.000 E(NOE )=0.340 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11938.600 grad(E)=2.660 E(BOND)=411.666 E(ANGL)=340.998 | | E(DIHE)=654.055 E(IMPR)=79.327 E(VDW )=476.851 E(ELEC)=-14106.847 | | E(HARM)=205.018 E(CDIH)=0.000 E(NOE )=0.333 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11972.294 grad(E)=2.102 E(BOND)=398.712 E(ANGL)=333.875 | | E(DIHE)=652.886 E(IMPR)=79.113 E(VDW )=486.253 E(ELEC)=-14151.473 | | E(HARM)=227.967 E(CDIH)=0.028 E(NOE )=0.346 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11973.373 grad(E)=2.487 E(BOND)=400.212 E(ANGL)=333.657 | | E(DIHE)=652.660 E(IMPR)=79.137 E(VDW )=488.478 E(ELEC)=-14161.071 | | E(HARM)=233.153 E(CDIH)=0.050 E(NOE )=0.352 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11997.356 grad(E)=2.704 E(BOND)=402.322 E(ANGL)=325.299 | | E(DIHE)=651.711 E(IMPR)=79.417 E(VDW )=500.230 E(ELEC)=-14215.057 | | E(HARM)=258.220 E(CDIH)=0.071 E(NOE )=0.430 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-11998.461 grad(E)=2.195 E(BOND)=398.192 E(ANGL)=325.607 | | E(DIHE)=651.859 E(IMPR)=79.322 E(VDW )=498.033 E(ELEC)=-14205.649 | | E(HARM)=253.696 E(CDIH)=0.067 E(NOE )=0.412 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12020.733 grad(E)=1.769 E(BOND)=402.915 E(ANGL)=314.031 | | E(DIHE)=651.304 E(IMPR)=79.169 E(VDW )=505.379 E(ELEC)=-14243.326 | | E(HARM)=269.187 E(CDIH)=0.141 E(NOE )=0.467 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-12021.180 grad(E)=2.023 E(BOND)=405.985 E(ANGL)=312.802 | | E(DIHE)=651.221 E(IMPR)=79.172 E(VDW )=506.687 E(ELEC)=-14249.509 | | E(HARM)=271.822 E(CDIH)=0.160 E(NOE )=0.479 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12040.000 grad(E)=1.999 E(BOND)=407.385 E(ANGL)=307.488 | | E(DIHE)=650.324 E(IMPR)=79.587 E(VDW )=513.108 E(ELEC)=-14284.357 | | E(HARM)=285.869 E(CDIH)=0.072 E(NOE )=0.525 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12040.008 grad(E)=1.957 E(BOND)=407.072 E(ANGL)=307.508 | | E(DIHE)=650.342 E(IMPR)=79.575 E(VDW )=512.961 E(ELEC)=-14283.626 | | E(HARM)=285.564 E(CDIH)=0.073 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-12057.319 grad(E)=1.911 E(BOND)=416.599 E(ANGL)=310.412 | | E(DIHE)=649.169 E(IMPR)=79.737 E(VDW )=517.328 E(ELEC)=-14327.632 | | E(HARM)=296.452 E(CDIH)=0.039 E(NOE )=0.579 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refy=y) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refz=z) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (mass = 100) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (fbeta = 0) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5298 atoms have been selected out of 5298 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 = $kharm) (not name h* ) SELRPN: 2093 atoms have been selected out of 5298 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.85694 -27.47701 23.69182 velocity [A/ps] : -0.00155 -0.00653 -0.00129 ang. mom. [amu A/ps] : -50330.28218 93425.66260 83589.38858 kin. ener. [Kcal/mol] : 0.02959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85694 -27.47701 23.69182 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)=-10779.897 E(kin)=1573.873 temperature=99.661 | | Etotal =-12353.770 grad(E)=1.969 E(BOND)=416.599 E(ANGL)=310.412 | | E(DIHE)=649.169 E(IMPR)=79.737 E(VDW )=517.328 E(ELEC)=-14327.632 | | E(HARM)=0.000 E(CDIH)=0.039 E(NOE )=0.579 | ------------------------------------------------------------------------------- NBONDS: found 543213 intra-atom interactions NBONDS: found 543654 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-9679.192 E(kin)=1350.112 temperature=85.492 | | Etotal =-11029.304 grad(E)=13.606 E(BOND)=777.045 E(ANGL)=585.206 | | E(DIHE)=649.014 E(IMPR)=93.325 E(VDW )=560.517 E(ELEC)=-14185.667 | | E(HARM)=489.539 E(CDIH)=0.008 E(NOE )=1.710 | ------------------------------------------------------------------------------- NBONDS: found 543887 intra-atom interactions NBONDS: found 543960 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-9490.153 E(kin)=1546.512 temperature=97.929 | | Etotal =-11036.664 grad(E)=15.199 E(BOND)=760.681 E(ANGL)=710.174 | | E(DIHE)=645.708 E(IMPR)=108.428 E(VDW )=587.201 E(ELEC)=-14375.274 | | E(HARM)=524.747 E(CDIH)=0.092 E(NOE )=1.580 | ------------------------------------------------------------------------------- %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.42 A apart NBONDS: found 543835 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-9646.677 E(kin)=1449.923 temperature=91.813 | | Etotal =-11096.600 grad(E)=15.653 E(BOND)=775.145 E(ANGL)=685.044 | | E(DIHE)=649.419 E(IMPR)=106.520 E(VDW )=593.853 E(ELEC)=-14359.705 | | E(HARM)=452.385 E(CDIH)=0.033 E(NOE )=0.707 | ------------------------------------------------------------------------------- %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.37 A apart NBONDS: found 543422 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.47 A apart NBONDS: found 543087 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-9642.805 E(kin)=1692.554 temperature=107.177 | | Etotal =-11335.359 grad(E)=12.737 E(BOND)=659.019 E(ANGL)=604.639 | | E(DIHE)=651.767 E(IMPR)=99.642 E(VDW )=538.676 E(ELEC)=-14359.357 | | E(HARM)=468.439 E(CDIH)=0.447 E(NOE )=1.369 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85869 -27.47776 23.69095 velocity [A/ps] : 0.01053 0.00740 -0.01069 ang. mom. [amu A/ps] :-132339.62696 48422.79195 -60037.78364 kin. ener. [Kcal/mol] : 0.17724 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refy=y) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refz=z) (all) SELRPN: 5298 atoms have been selected out of 5298 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 = $kharm) (not name h* ) SELRPN: 2093 atoms have been selected out of 5298 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.85869 -27.47776 23.69095 velocity [A/ps] : 0.01345 -0.01055 -0.00819 ang. mom. [amu A/ps] : 111456.89742 -150.10203 -11894.42174 kin. ener. [Kcal/mol] : 0.22742 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85869 -27.47776 23.69095 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)=-8676.419 E(kin)=3127.379 temperature=198.033 | | Etotal =-11803.797 grad(E)=12.485 E(BOND)=659.019 E(ANGL)=604.639 | | E(DIHE)=651.767 E(IMPR)=99.642 E(VDW )=538.676 E(ELEC)=-14359.357 | | E(HARM)=0.000 E(CDIH)=0.447 E(NOE )=1.369 | ------------------------------------------------------------------------------- NBONDS: found 543388 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-6939.162 E(kin)=2761.626 temperature=174.873 | | Etotal =-9700.788 grad(E)=21.357 E(BOND)=1180.766 E(ANGL)=983.507 | | E(DIHE)=647.488 E(IMPR)=115.604 E(VDW )=575.158 E(ELEC)=-14142.919 | | E(HARM)=932.797 E(CDIH)=1.032 E(NOE )=5.778 | ------------------------------------------------------------------------------- NBONDS: found 543612 intra-atom interactions NBONDS: found 543695 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-6523.371 E(kin)=3002.711 temperature=190.139 | | Etotal =-9526.082 grad(E)=22.830 E(BOND)=1225.189 E(ANGL)=1121.548 | | E(DIHE)=648.800 E(IMPR)=119.131 E(VDW )=579.383 E(ELEC)=-14124.990 | | E(HARM)=899.745 E(CDIH)=0.796 E(NOE )=4.317 | ------------------------------------------------------------------------------- %atoms "WAT1-297 -TIP3-H1 " and "WAT1-313 -TIP3-H1 " only 1.37 A apart NBONDS: found 543585 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 543529 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-6611.333 E(kin)=2991.736 temperature=189.444 | | Etotal =-9603.069 grad(E)=23.623 E(BOND)=1285.198 E(ANGL)=1043.320 | | E(DIHE)=646.106 E(IMPR)=114.413 E(VDW )=616.190 E(ELEC)=-14110.546 | | E(HARM)=794.480 E(CDIH)=2.938 E(NOE )=4.832 | ------------------------------------------------------------------------------- NBONDS: found 543460 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-6616.393 E(kin)=3440.862 temperature=217.884 | | Etotal =-10057.255 grad(E)=19.773 E(BOND)=956.031 E(ANGL)=935.797 | | E(DIHE)=650.923 E(IMPR)=116.931 E(VDW )=614.383 E(ELEC)=-14118.913 | | E(HARM)=783.387 E(CDIH)=0.587 E(NOE )=3.618 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85571 -27.47840 23.68992 velocity [A/ps] : 0.02073 0.00765 0.00932 ang. mom. [amu A/ps] : -69411.69860 295819.36607-163639.25063 kin. ener. [Kcal/mol] : 0.36412 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refy=y) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refz=z) (all) SELRPN: 5298 atoms have been selected out of 5298 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 = $kharm) (not name h* ) SELRPN: 2093 atoms have been selected out of 5298 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.85571 -27.47840 23.68992 velocity [A/ps] : 0.02539 0.01857 0.01114 ang. mom. [amu A/ps] :-231812.99094 165668.68360 -44832.81519 kin. ener. [Kcal/mol] : 0.70497 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85571 -27.47840 23.68992 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)=-6132.092 E(kin)=4708.551 temperature=298.157 | | Etotal =-10840.643 grad(E)=19.392 E(BOND)=956.031 E(ANGL)=935.797 | | E(DIHE)=650.923 E(IMPR)=116.931 E(VDW )=614.383 E(ELEC)=-14118.913 | | E(HARM)=0.000 E(CDIH)=0.587 E(NOE )=3.618 | ------------------------------------------------------------------------------- NBONDS: found 543429 intra-atom interactions NBONDS: found 543805 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-3901.352 E(kin)=4193.714 temperature=265.556 | | Etotal =-8095.066 grad(E)=27.154 E(BOND)=1715.216 E(ANGL)=1271.055 | | E(DIHE)=648.059 E(IMPR)=130.843 E(VDW )=584.927 E(ELEC)=-13838.980 | | E(HARM)=1384.268 E(CDIH)=0.986 E(NOE )=8.561 | ------------------------------------------------------------------------------- NBONDS: found 544143 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-3358.904 E(kin)=4590.375 temperature=290.673 | | Etotal =-7949.279 grad(E)=28.630 E(BOND)=1620.875 E(ANGL)=1500.484 | | E(DIHE)=650.275 E(IMPR)=129.668 E(VDW )=615.904 E(ELEC)=-13726.252 | | E(HARM)=1253.733 E(CDIH)=4.656 E(NOE )=1.379 | ------------------------------------------------------------------------------- NBONDS: found 544442 intra-atom interactions NBONDS: found 544276 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-3381.715 E(kin)=4550.347 temperature=288.139 | | Etotal =-7932.062 grad(E)=29.667 E(BOND)=1768.724 E(ANGL)=1434.892 | | E(DIHE)=654.722 E(IMPR)=123.864 E(VDW )=711.018 E(ELEC)=-13821.140 | | E(HARM)=1190.498 E(CDIH)=1.496 E(NOE )=3.863 | ------------------------------------------------------------------------------- NBONDS: found 543920 intra-atom interactions NBONDS: found 543625 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-3451.766 E(kin)=5134.982 temperature=325.159 | | Etotal =-8586.749 grad(E)=26.179 E(BOND)=1317.334 E(ANGL)=1328.057 | | E(DIHE)=664.042 E(IMPR)=128.903 E(VDW )=666.298 E(ELEC)=-13819.707 | | E(HARM)=1122.173 E(CDIH)=1.855 E(NOE )=4.296 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85696 -27.47860 23.69005 velocity [A/ps] : 0.00499 0.03021 0.00696 ang. mom. [amu A/ps] : 55767.08470 -75102.09955-230268.52046 kin. ener. [Kcal/mol] : 0.62444 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refy=y) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refz=z) (all) SELRPN: 5298 atoms have been selected out of 5298 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 = $kharm) (not name h* ) SELRPN: 2093 atoms have been selected out of 5298 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.85696 -27.47860 23.69005 velocity [A/ps] : 0.02529 0.02613 0.02368 ang. mom. [amu A/ps] : 43220.25625 -79460.77646 249.37831 kin. ener. [Kcal/mol] : 1.19194 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85696 -27.47860 23.69005 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)=-3348.789 E(kin)=6360.132 temperature=402.739 | | Etotal =-9708.921 grad(E)=25.719 E(BOND)=1317.334 E(ANGL)=1328.057 | | E(DIHE)=664.042 E(IMPR)=128.903 E(VDW )=666.298 E(ELEC)=-13819.707 | | E(HARM)=0.000 E(CDIH)=1.855 E(NOE )=4.296 | ------------------------------------------------------------------------------- NBONDS: found 543587 intra-atom interactions %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.49 A apart NBONDS: found 543844 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-842.617 E(kin)=5710.783 temperature=361.620 | | Etotal =-6553.401 grad(E)=32.387 E(BOND)=2191.579 E(ANGL)=1671.898 | | E(DIHE)=670.209 E(IMPR)=132.158 E(VDW )=650.222 E(ELEC)=-13572.525 | | E(HARM)=1698.589 E(CDIH)=0.000 E(NOE )=4.471 | ------------------------------------------------------------------------------- %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.43 A apart %atoms "WAT1-273 -TIP3-H1 " and "WAT1-297 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-476 -TIP3-H1 " and "WAT1-485 -TIP3-H2 " only 1.45 A apart NBONDS: found 544180 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -29 -SER -HG " and " -30 -PRO -HD2 " only 1.46 A apart %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.46 A apart NBONDS: found 544415 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-96.310 E(kin)=6165.683 temperature=390.426 | | Etotal =-6261.994 grad(E)=33.703 E(BOND)=2169.856 E(ANGL)=1932.032 | | E(DIHE)=674.292 E(IMPR)=147.084 E(VDW )=636.408 E(ELEC)=-13377.587 | | E(HARM)=1547.427 E(CDIH)=1.564 E(NOE )=6.930 | ------------------------------------------------------------------------------- NBONDS: found 544362 intra-atom interactions %atoms "WAT1-1084-TIP3-H1 " and "WAT1-1103-TIP3-H2 " only 1.44 A apart NBONDS: found 544190 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-56.541 E(kin)=6167.708 temperature=390.554 | | Etotal =-6224.250 grad(E)=34.718 E(BOND)=2300.987 E(ANGL)=1837.816 | | E(DIHE)=671.363 E(IMPR)=144.696 E(VDW )=737.702 E(ELEC)=-13501.253 | | E(HARM)=1573.226 E(CDIH)=4.070 E(NOE )=7.142 | ------------------------------------------------------------------------------- NBONDS: found 543995 intra-atom interactions %atoms "WAT1-301 -TIP3-H2 " and "WAT1-303 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-753 -TIP3-H2 " and "WAT1-764 -TIP3-H1 " only 1.45 A apart NBONDS: found 543678 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-158.368 E(kin)=6799.051 temperature=430.532 | | Etotal =-6957.419 grad(E)=31.599 E(BOND)=1787.413 E(ANGL)=1661.695 | | E(DIHE)=670.446 E(IMPR)=149.724 E(VDW )=761.307 E(ELEC)=-13426.215 | | E(HARM)=1426.946 E(CDIH)=2.355 E(NOE )=8.911 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.85879 -27.47710 23.68690 velocity [A/ps] : 0.00560 -0.00843 -0.02607 ang. mom. [amu A/ps] : 273400.36532-146190.71674 90024.40003 kin. ener. [Kcal/mol] : 0.49515 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refy=y) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refz=z) (all) SELRPN: 5298 atoms have been selected out of 5298 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 = $kharm) (not name h* ) SELRPN: 2093 atoms have been selected out of 5298 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.85879 -27.47710 23.68690 velocity [A/ps] : 0.02044 -0.01913 0.03415 ang. mom. [amu A/ps] : 80748.28854-192267.72522 1773.77352 kin. ener. [Kcal/mol] : 1.23490 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.85879 -27.47710 23.68690 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)=-475.264 E(kin)=7909.101 temperature=500.823 | | Etotal =-8384.365 grad(E)=31.114 E(BOND)=1787.413 E(ANGL)=1661.695 | | E(DIHE)=670.446 E(IMPR)=149.724 E(VDW )=761.307 E(ELEC)=-13426.215 | | E(HARM)=0.000 E(CDIH)=2.355 E(NOE )=8.911 | ------------------------------------------------------------------------------- %atoms "WAT1-301 -TIP3-H2 " and "WAT1-303 -TIP3-H1 " only 1.40 A apart NBONDS: found 543499 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 543805 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=2258.726 E(kin)=7179.917 temperature=454.649 | | Etotal =-4921.192 grad(E)=36.422 E(BOND)=2608.027 E(ANGL)=2070.833 | | E(DIHE)=673.785 E(IMPR)=156.060 E(VDW )=559.873 E(ELEC)=-13105.550 | | E(HARM)=2098.033 E(CDIH)=3.355 E(NOE )=14.392 | ------------------------------------------------------------------------------- NBONDS: found 544137 intra-atom interactions %atoms "WAT1-78 -TIP3-H1 " and "WAT1-247 -TIP3-H2 " only 1.48 A apart NBONDS: found 544650 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=3097.239 E(kin)=7770.369 temperature=492.038 | | Etotal =-4673.130 grad(E)=37.707 E(BOND)=2579.271 E(ANGL)=2278.318 | | E(DIHE)=676.742 E(IMPR)=170.059 E(VDW )=586.855 E(ELEC)=-12799.788 | | E(HARM)=1824.595 E(CDIH)=2.091 E(NOE )=8.725 | ------------------------------------------------------------------------------- NBONDS: found 544817 intra-atom interactions NBONDS: found 544967 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=3097.268 E(kin)=7804.730 temperature=494.214 | | Etotal =-4707.462 grad(E)=38.202 E(BOND)=2688.671 E(ANGL)=2115.810 | | E(DIHE)=671.734 E(IMPR)=149.873 E(VDW )=810.802 E(ELEC)=-13094.165 | | E(HARM)=1944.218 E(CDIH)=0.231 E(NOE )=5.363 | ------------------------------------------------------------------------------- NBONDS: found 544672 intra-atom interactions NBONDS: found 543892 intra-atom interactions NBONDS: found 543398 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=3120.532 E(kin)=8287.654 temperature=524.794 | | Etotal =-5167.121 grad(E)=36.379 E(BOND)=2234.675 E(ANGL)=2142.462 | | E(DIHE)=682.753 E(IMPR)=155.867 E(VDW )=726.477 E(ELEC)=-12904.893 | | E(HARM)=1785.153 E(CDIH)=0.272 E(NOE )=10.111 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.01442 -0.02331 0.00144 ang. mom. [amu A/ps] : 44519.88152 -34848.43358-207749.18841 kin. ener. [Kcal/mol] : 0.47704 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refy=y) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (refz=z) (all) SELRPN: 5298 atoms have been selected out of 5298 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, $kharm - 4)) CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* -- refinement at high T: -- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 IGROup> end CNSsolve> CNSsolve> do (harm = 0) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.02635 -0.07047 0.01344 ang. mom. [amu A/ps] :-258106.38989-171142.88311 161835.85001 kin. ener. [Kcal/mol] : 3.69775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 9420 exclusions and 5057 interactions(1-4) NBONDS: found 543251 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1581.752 E(kin)=7851.274 temperature=497.161 | | Etotal =-6269.522 grad(E)=35.883 E(BOND)=2234.675 E(ANGL)=2142.462 | | E(DIHE)=1365.506 E(IMPR)=155.867 E(VDW )=726.477 E(ELEC)=-12904.893 | | E(HARM)=0.000 E(CDIH)=0.272 E(NOE )=10.111 | ------------------------------------------------------------------------------- NBONDS: found 543088 intra-atom interactions %atoms "WAT1-1 -TIP3-H1 " and "WAT1-3 -TIP3-H2 " only 1.45 A apart NBONDS: found 542998 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=2190.750 E(kin)=7985.968 temperature=505.690 | | Etotal =-5795.218 grad(E)=36.294 E(BOND)=2344.913 E(ANGL)=2249.456 | | E(DIHE)=1308.270 E(IMPR)=177.280 E(VDW )=613.597 E(ELEC)=-12510.755 | | E(HARM)=0.000 E(CDIH)=0.657 E(NOE )=21.366 | ------------------------------------------------------------------------------- %atoms "WAT1-417 -TIP3-H1 " and "WAT1-829 -TIP3-H1 " only 1.49 A apart NBONDS: found 542614 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-613 -TIP3-H2 " and "WAT1-1000-TIP3-H1 " only 1.39 A apart %atoms "WAT1-798 -TIP3-H2 " and "WAT1-840 -TIP3-H2 " only 1.47 A apart NBONDS: found 542496 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -73 -GLU -OE2 " and "WAT1-827 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-295 -TIP3-H2 " and "WAT1-309 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-613 -TIP3-H2 " and "WAT1-1000-TIP3-H1 " only 1.37 A apart NBONDS: found 542328 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-295 -TIP3-H2 " and "WAT1-309 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-578 -TIP3-H1 " and "WAT1-588 -TIP3-OH2 " only 1.49 A apart NBONDS: found 542381 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=2028.679 E(kin)=7963.661 temperature=504.278 | | Etotal =-5934.982 grad(E)=35.032 E(BOND)=2365.289 E(ANGL)=2211.285 | | E(DIHE)=1284.424 E(IMPR)=189.492 E(VDW )=268.738 E(ELEC)=-12289.485 | | E(HARM)=0.000 E(CDIH)=5.393 E(NOE )=29.883 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.44 A apart %atoms " -71 -ARG -HE " and " -71 -ARG -HH21" only 1.49 A apart NBONDS: found 542616 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-577 -TIP3-H2 " and "WAT1-578 -TIP3-OH2 " only 1.48 A apart NBONDS: found 543002 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 543530 intra-atom interactions ----------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=2007.298 E(kin)=7910.402 temperature=500.905 | | Etotal =-5903.104 grad(E)=36.916 E(BOND)=2328.710 E(ANGL)=2317.101 | | E(DIHE)=1286.222 E(IMPR)=212.884 E(VDW )=200.860 E(ELEC)=-12273.901 | | E(HARM)=0.000 E(CDIH)=5.648 E(NOE )=19.372 | ------------------------------------------------------------------------------- %atoms "WAT1-472 -TIP3-H1 " and "WAT1-487 -TIP3-OH2 " only 1.49 A apart NBONDS: found 543860 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 544528 intra-atom interactions %atoms " -69 -GLU -HB2 " and " -71 -ARG -HH11" only 1.39 A apart NBONDS: found 545326 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=1935.533 E(kin)=7801.508 temperature=494.010 | | Etotal =-5865.975 grad(E)=36.235 E(BOND)=2521.873 E(ANGL)=2272.324 | | E(DIHE)=1299.618 E(IMPR)=203.818 E(VDW )=204.209 E(ELEC)=-12390.741 | | E(HARM)=0.000 E(CDIH)=0.823 E(NOE )=22.101 | ------------------------------------------------------------------------------- %atoms " -69 -GLU -HB2 " and " -71 -ARG -HH11" only 1.30 A apart NBONDS: found 546398 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -69 -GLU -HB2 " and " -71 -ARG -HH11" only 1.25 A apart %atoms " -71 -ARG -HE " and " -71 -ARG -HH21" only 1.39 A apart %atoms " -90 -SER -O " and "WAT1-131 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-13 -TIP3-H1 " and "WAT1-29 -TIP3-H2 " only 1.50 A apart NBONDS: found 547410 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -69 -GLU -HB2 " and " -71 -ARG -HH11" only 1.31 A apart NBONDS: found 548610 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=1742.986 E(kin)=7775.683 temperature=492.375 | | Etotal =-6032.697 grad(E)=36.933 E(BOND)=2524.629 E(ANGL)=2344.297 | | E(DIHE)=1308.562 E(IMPR)=196.393 E(VDW )=320.291 E(ELEC)=-12765.865 | | E(HARM)=0.000 E(CDIH)=3.977 E(NOE )=35.019 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.49 A apart %atoms " -64 -GLU -O " and "WAT1-557 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-926 -TIP3-H1 " and "WAT1-944 -TIP3-H2 " only 1.43 A apart NBONDS: found 549912 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.46 A apart %atoms " -73 -GLU -OE1 " and "WAT1-827 -TIP3-H1 " only 1.49 A apart NBONDS: found 551083 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -12 -ASN -HD21" and " -15 -GLU -HB2 " only 1.46 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.41 A apart %atoms "WAT1-374 -TIP3-H2 " and "WAT1-386 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-617 -TIP3-H1 " and "WAT1-656 -TIP3-H1 " only 1.38 A apart %atoms "WAT1-626 -TIP3-OH2 " and "WAT1-641 -TIP3-H1 " only 1.50 A apart NBONDS: found 552401 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=1511.656 E(kin)=8045.335 temperature=509.450 | | Etotal =-6533.679 grad(E)=35.092 E(BOND)=2327.587 E(ANGL)=2183.428 | | E(DIHE)=1276.647 E(IMPR)=219.827 E(VDW )=367.434 E(ELEC)=-12941.701 | | E(HARM)=0.000 E(CDIH)=4.233 E(NOE )=28.866 | ------------------------------------------------------------------------------- %atoms " -12 -ASN -HD21" and " -15 -GLU -HB2 " only 1.39 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.37 A apart %atoms " -92 -ARG -HE " and " -92 -ARG -HH21" only 1.46 A apart %atoms " -104 -GLY -HA1 " and "WAT1-914 -TIP3-H2 " only 1.49 A apart %atoms " -126 -LEU -HA " and "WAT1-182 -TIP3-H1 " only 1.30 A apart %atoms "WAT1-445 -TIP3-H2 " and "WAT1-603 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-617 -TIP3-H1 " and "WAT1-656 -TIP3-H1 " only 1.49 A apart NBONDS: found 553887 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.26 A apart %atoms " -104 -GLY -HA1 " and "WAT1-914 -TIP3-H2 " only 1.46 A apart %atoms " -126 -LEU -HA " and "WAT1-182 -TIP3-H1 " only 1.31 A apart %atoms "WAT1-445 -TIP3-H2 " and "WAT1-603 -TIP3-H1 " only 1.50 A apart NBONDS: found 554942 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.36 A apart %atoms " -104 -GLY -HA1 " and "WAT1-914 -TIP3-H2 " only 1.40 A apart %atoms " -108 -ASN -OD1 " and "WAT1-525 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-358 -TIP3-OH2 " and "WAT1-797 -TIP3-H2 " only 1.46 A apart NBONDS: found 556481 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -12 -ASN -HD21" and " -15 -GLU -HB2 " only 1.37 A apart %atoms " -104 -GLY -HA1 " and "WAT1-914 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-130 -TIP3-H2 " and "WAT1-136 -TIP3-H2 " only 1.25 A apart %atoms "WAT1-856 -TIP3-OH2 " and "WAT1-997 -TIP3-H1 " only 1.42 A apart NBONDS: found 558129 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=1354.508 E(kin)=7796.350 temperature=493.683 | | Etotal =-6441.842 grad(E)=35.941 E(BOND)=2401.784 E(ANGL)=2339.356 | | E(DIHE)=1297.035 E(IMPR)=219.712 E(VDW )=338.106 E(ELEC)=-13058.583 | | E(HARM)=0.000 E(CDIH)=1.722 E(NOE )=19.025 | ------------------------------------------------------------------------------- %atoms "WAT1-38 -TIP3-H2 " and "WAT1-44 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-383 -TIP3-OH2 " and "WAT1-385 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-1012-TIP3-H2 " and "WAT1-1048-TIP3-H2 " only 1.42 A apart NBONDS: found 560229 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 562015 intra-atom interactions %atoms "WAT1-365 -TIP3-OH2 " and "WAT1-807 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-449 -TIP3-H2 " and "WAT1-483 -TIP3-OH2 " only 1.44 A apart %atoms "WAT1-513 -TIP3-H1 " and "WAT1-514 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-615 -TIP3-H1 " and "WAT1-639 -TIP3-H2 " only 1.39 A apart NBONDS: found 563797 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=1340.493 E(kin)=7840.174 temperature=496.458 | | Etotal =-6499.682 grad(E)=35.816 E(BOND)=2374.667 E(ANGL)=2199.288 | | E(DIHE)=1295.535 E(IMPR)=212.615 E(VDW )=416.418 E(ELEC)=-13034.233 | | E(HARM)=0.000 E(CDIH)=6.990 E(NOE )=29.038 | ------------------------------------------------------------------------------- %atoms " -42 -GLN -OE1 " and "WAT1-943 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-564 -TIP3-H1 " and "WAT1-744 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-615 -TIP3-H1 " and "WAT1-639 -TIP3-H2 " only 1.47 A apart NBONDS: found 565604 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-102 -TIP3-H2 " and "WAT1-106 -TIP3-H1 " only 1.47 A apart NBONDS: found 567297 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -40 -PHE -HE1 " and "WAT1-952 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-955 -TIP3-H2 " and "WAT1-962 -TIP3-H2 " only 1.47 A apart NBONDS: found 569107 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -38 -GLU -OE2 " and "WAT1-875 -TIP3-H2 " only 1.48 A apart %atoms " -64 -GLU -OE2 " and "WAT1-37 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-32 -TIP3-H2 " and "WAT1-524 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-97 -TIP3-OH2 " and "WAT1-103 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-463 -TIP3-OH2 " and "WAT1-471 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-955 -TIP3-H2 " and "WAT1-962 -TIP3-H2 " only 1.42 A apart NBONDS: found 570960 intra-atom interactions NBONDS: found 6 nonbonded violations ----------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=1215.063 E(kin)=7969.328 temperature=504.637 | | Etotal =-6754.266 grad(E)=35.272 E(BOND)=2205.489 E(ANGL)=2196.220 | | E(DIHE)=1268.250 E(IMPR)=217.128 E(VDW )=402.102 E(ELEC)=-13078.514 | | E(HARM)=0.000 E(CDIH)=4.853 E(NOE )=30.206 | ------------------------------------------------------------------------------- %atoms "WAT1-32 -TIP3-H2 " and "WAT1-524 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-978 -TIP3-H1 " and "WAT1-1104-TIP3-H1 " only 1.47 A apart NBONDS: found 572624 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-509 -TIP3-H2 " and "WAT1-521 -TIP3-H1 " only 1.47 A apart NBONDS: found 574412 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -96 -PHE -HA " and " -109 -LYS -HZ2 " only 1.45 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.42 A apart %atoms "WAT1-168 -TIP3-H1 " and "WAT1-170 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-417 -TIP3-H1 " and "WAT1-444 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-866 -TIP3-H2 " and "WAT1-871 -TIP3-OH2 " only 1.50 A apart NBONDS: found 576452 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=1157.661 E(kin)=7881.110 temperature=499.051 | | Etotal =-6723.449 grad(E)=34.770 E(BOND)=2277.921 E(ANGL)=2186.616 | | E(DIHE)=1262.015 E(IMPR)=207.788 E(VDW )=366.752 E(ELEC)=-13058.376 | | E(HARM)=0.000 E(CDIH)=2.628 E(NOE )=31.209 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.48 A apart %atoms " -96 -PHE -HA " and " -109 -LYS -HZ2 " only 1.38 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.45 A apart %atoms " -125 -GLY -HA1 " and "WAT1-253 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-417 -TIP3-H1 " and "WAT1-444 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-504 -TIP3-H2 " and "WAT1-514 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-992 -TIP3-H2 " and "WAT1-994 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-1093-TIP3-H2 " and "WAT1-1106-TIP3-H2 " only 1.47 A apart NBONDS: found 578781 intra-atom interactions NBONDS: found 8 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.47 A apart %atoms " -73 -GLU -OE1 " and "WAT1-844 -TIP3-H1 " only 1.50 A apart NBONDS: found 580953 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-450 -TIP3-H1 " and "WAT1-466 -TIP3-H2 " only 1.41 A apart NBONDS: found 583005 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=1244.155 E(kin)=7821.968 temperature=495.306 | | Etotal =-6577.813 grad(E)=35.743 E(BOND)=2402.843 E(ANGL)=2220.876 | | E(DIHE)=1264.922 E(IMPR)=225.962 E(VDW )=357.608 E(ELEC)=-13071.484 | | E(HARM)=0.000 E(CDIH)=2.050 E(NOE )=19.410 | ------------------------------------------------------------------------------- %atoms " -37 -PRO -HD2 " and "WAT1-875 -TIP3-H2 " only 1.49 A apart %atoms " -53 -ARG -HG2 " and "WAT1-531 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-125 -TIP3-H1 " and "WAT1-130 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-326 -TIP3-H1 " and "WAT1-513 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-450 -TIP3-H1 " and "WAT1-466 -TIP3-H2 " only 1.47 A apart NBONDS: found 585106 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -37 -PRO -HD2 " and "WAT1-875 -TIP3-H2 " only 1.49 A apart %atoms " -53 -ARG -HG2 " and "WAT1-531 -TIP3-H1 " only 1.33 A apart %atoms " -91 -LEU -O " and "WAT1-96 -TIP3-H2 " only 1.49 A apart NBONDS: found 587237 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -53 -ARG -HG2 " and "WAT1-531 -TIP3-H1 " only 1.31 A apart NBONDS: found 589585 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=1058.148 E(kin)=8005.114 temperature=506.903 | | Etotal =-6946.966 grad(E)=35.185 E(BOND)=2279.226 E(ANGL)=2179.049 | | E(DIHE)=1243.743 E(IMPR)=204.580 E(VDW )=300.977 E(ELEC)=-13191.796 | | E(HARM)=0.000 E(CDIH)=4.420 E(NOE )=32.835 | ------------------------------------------------------------------------------- %atoms " -37 -PRO -HD2 " and "WAT1-875 -TIP3-H2 " only 1.48 A apart %atoms " -71 -ARG -O " and "WAT1-813 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-1028-TIP3-H2 " and "WAT1-1031-TIP3-OH2 " only 1.50 A apart NBONDS: found 592329 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -104 -GLY -O " and "WAT1-943 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-196 -TIP3-OH2 " and "WAT1-212 -TIP3-H2 " only 1.50 A apart NBONDS: found 594731 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -22 -ILE -O " and "WAT1-748 -TIP3-H1 " only 1.46 A apart %atoms " -35 -SER -OG " and "WAT1-1026-TIP3-H2 " only 1.48 A apart %atoms "WAT1-28 -TIP3-H2 " and "WAT1-346 -TIP3-H1 " only 1.44 A apart NBONDS: found 597085 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 599456 intra-atom interactions ----------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=869.058 E(kin)=7922.186 temperature=501.652 | | Etotal =-7053.128 grad(E)=34.862 E(BOND)=2259.917 E(ANGL)=2159.129 | | E(DIHE)=1261.014 E(IMPR)=213.127 E(VDW )=412.796 E(ELEC)=-13394.210 | | E(HARM)=0.000 E(CDIH)=4.040 E(NOE )=31.059 | ------------------------------------------------------------------------------- %atoms "WAT1-41 -TIP3-OH2 " and "WAT1-57 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-976 -TIP3-H1 " and "WAT1-1092-TIP3-H1 " only 1.44 A apart NBONDS: found 602045 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.39 A apart %atoms "WAT1-554 -TIP3-OH2 " and "WAT1-957 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-747 -TIP3-H1 " and "WAT1-753 -TIP3-H1 " only 1.34 A apart NBONDS: found 604428 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.42 A apart %atoms "WAT1-917 -TIP3-H1 " and "WAT1-955 -TIP3-H2 " only 1.47 A apart NBONDS: found 606568 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=784.026 E(kin)=7992.989 temperature=506.135 | | Etotal =-7208.963 grad(E)=34.938 E(BOND)=2228.385 E(ANGL)=2152.483 | | E(DIHE)=1273.526 E(IMPR)=217.500 E(VDW )=367.654 E(ELEC)=-13479.298 | | E(HARM)=0.000 E(CDIH)=5.670 E(NOE )=25.117 | ------------------------------------------------------------------------------- %atoms " -75 -GLU -OE2 " and "WAT1-440 -TIP3-H1 " only 1.38 A apart NBONDS: found 608895 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -1 -MET -HE2 " and "WAT1-242 -TIP3-H2 " only 1.44 A apart %atoms " -35 -SER -HA " and "WAT1-1026-TIP3-H2 " only 1.46 A apart %atoms " -73 -GLU -OE1 " and "WAT1-814 -TIP3-H2 " only 1.45 A apart NBONDS: found 611420 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -1 -MET -HE2 " and "WAT1-242 -TIP3-H2 " only 1.36 A apart %atoms " -85 -ARG -HE " and " -85 -ARG -HH21" only 1.50 A apart %atoms "WAT1-915 -TIP3-OH2 " and "WAT1-939 -TIP3-H2 " only 1.48 A apart NBONDS: found 614033 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=739.941 E(kin)=7991.115 temperature=506.016 | | Etotal =-7251.174 grad(E)=34.330 E(BOND)=2197.499 E(ANGL)=2190.850 | | E(DIHE)=1274.447 E(IMPR)=200.055 E(VDW )=390.640 E(ELEC)=-13524.923 | | E(HARM)=0.000 E(CDIH)=6.646 E(NOE )=13.613 | ------------------------------------------------------------------------------- %atoms " -42 -GLN -OE1 " and "WAT1-884 -TIP3-H1 " only 1.46 A apart NBONDS: found 616441 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -56 -GLU -OE2 " and "WAT1-533 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-1005-TIP3-H2 " and "WAT1-1006-TIP3-H2 " only 1.41 A apart NBONDS: found 618790 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -30 -PRO -O " and "WAT1-755 -TIP3-H1 " only 1.35 A apart %atoms "WAT1-1005-TIP3-H2 " and "WAT1-1006-TIP3-H2 " only 1.45 A apart %atoms "WAT1-1085-TIP3-H2 " and "WAT1-1087-TIP3-OH2 " only 1.49 A apart NBONDS: found 621202 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=585.730 E(kin)=7908.228 temperature=500.768 | | Etotal =-7322.497 grad(E)=35.087 E(BOND)=2253.891 E(ANGL)=2197.283 | | E(DIHE)=1272.188 E(IMPR)=202.394 E(VDW )=326.243 E(ELEC)=-13604.187 | | E(HARM)=0.000 E(CDIH)=2.313 E(NOE )=27.377 | ------------------------------------------------------------------------------- %atoms " -14 -ALA -HB3 " and "WAT1-900 -TIP3-H1 " only 1.38 A apart %atoms " -59 -LEU -HB1 " and " -62 -THR -HG1 " only 1.49 A apart NBONDS: found 623179 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -14 -ALA -HB3 " and "WAT1-900 -TIP3-H1 " only 1.42 A apart NBONDS: found 625328 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -58 -LEU -O " and "WAT1-196 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-810 -TIP3-H1 " and "WAT1-831 -TIP3-H2 " only 1.45 A apart NBONDS: found 627344 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-225 -TIP3-H1 " and "WAT1-550 -TIP3-H2 " only 1.50 A apart NBONDS: found 629337 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=567.832 E(kin)=7875.223 temperature=498.678 | | Etotal =-7307.392 grad(E)=34.800 E(BOND)=2260.246 E(ANGL)=2163.576 | | E(DIHE)=1264.762 E(IMPR)=188.754 E(VDW )=361.352 E(ELEC)=-13577.000 | | E(HARM)=0.000 E(CDIH)=4.427 E(NOE )=26.492 | ------------------------------------------------------------------------------- %atoms " -34 -ILE -HG21" and "WAT1-917 -TIP3-H2 " only 1.50 A apart %atoms " -60 -PRO -O " and "WAT1-190 -TIP3-H1 " only 1.49 A apart NBONDS: found 631526 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -34 -ILE -HG21" and "WAT1-917 -TIP3-H2 " only 1.46 A apart %atoms " -83 -PHE -HZ " and " -117 -LEU -HD21" only 1.44 A apart %atoms "WAT1-525 -TIP3-H2 " and "WAT1-921 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-846 -TIP3-OH2 " and "WAT1-849 -TIP3-H2 " only 1.50 A apart NBONDS: found 633117 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -34 -ILE -HG21" and "WAT1-917 -TIP3-H2 " only 1.38 A apart %atoms " -36 -ASP -OD1 " and "WAT1-1051-TIP3-H2 " only 1.40 A apart %atoms " -67 -TYR -HD2 " and "WAT1-441 -TIP3-H2 " only 1.45 A apart %atoms " -123 -ASP -HA " and "WAT1-256 -TIP3-H2 " only 1.46 A apart NBONDS: found 635494 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=563.498 E(kin)=7980.998 temperature=505.376 | | Etotal =-7417.501 grad(E)=34.306 E(BOND)=2177.159 E(ANGL)=2159.700 | | E(DIHE)=1257.867 E(IMPR)=218.496 E(VDW )=292.446 E(ELEC)=-13545.065 | | E(HARM)=0.000 E(CDIH)=4.702 E(NOE )=17.195 | ------------------------------------------------------------------------------- %atoms " -34 -ILE -HG21" and "WAT1-917 -TIP3-H2 " only 1.43 A apart %atoms " -67 -TYR -HD2 " and "WAT1-441 -TIP3-H2 " only 1.27 A apart %atoms "WAT1-288 -TIP3-OH2 " and "WAT1-291 -TIP3-H2 " only 1.44 A apart NBONDS: found 637974 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -67 -TYR -HD2 " and "WAT1-441 -TIP3-H2 " only 1.44 A apart NBONDS: found 639642 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -83 -PHE -HE1 " and " -96 -PHE -HE1 " only 1.36 A apart %atoms " -112 -SER -OG " and "WAT1-513 -TIP3-H1 " only 1.47 A apart NBONDS: found 641560 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=514.604 E(kin)=7912.963 temperature=501.068 | | Etotal =-7398.359 grad(E)=34.472 E(BOND)=2255.910 E(ANGL)=2148.027 | | E(DIHE)=1271.655 E(IMPR)=213.158 E(VDW )=397.819 E(ELEC)=-13709.361 | | E(HARM)=0.000 E(CDIH)=2.733 E(NOE )=21.700 | ------------------------------------------------------------------------------- %atoms " -83 -PHE -HE1 " and " -96 -PHE -HE1 " only 1.42 A apart %atoms " -126 -LEU -OT2 " and "WAT1-293 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-47 -TIP3-H1 " and "WAT1-72 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-108 -TIP3-H1 " and "WAT1-153 -TIP3-H2 " only 1.50 A apart NBONDS: found 643607 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -29 -SER -OG " and "WAT1-769 -TIP3-H1 " only 1.45 A apart %atoms " -69 -GLU -O " and "WAT1-951 -TIP3-H2 " only 1.46 A apart %atoms " -83 -PHE -HE1 " and " -96 -PHE -HE1 " only 1.45 A apart %atoms " -99 -ASN -HD22" and "WAT1-359 -TIP3-H1 " only 1.48 A apart %atoms " -103 -GLN -OE1 " and "WAT1-836 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-1 -TIP3-H2 " and "WAT1-6 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1006-TIP3-H1 " and "WAT1-1031-TIP3-H2 " only 1.49 A apart NBONDS: found 645037 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -35 -SER -O " and "WAT1-1049-TIP3-H2 " only 1.48 A apart %atoms " -83 -PHE -HE1 " and " -96 -PHE -HE1 " only 1.43 A apart %atoms "WAT1-322 -TIP3-H1 " and "WAT1-358 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-555 -TIP3-OH2 " and "WAT1-593 -TIP3-H1 " only 1.47 A apart NBONDS: found 646962 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 1000 at 4.00000 ps --------------------- | E(kin)+E(total)=447.513 E(kin)=7850.052 temperature=497.084 | | Etotal =-7402.539 grad(E)=34.542 E(BOND)=2223.822 E(ANGL)=2263.976 | | E(DIHE)=1259.068 E(IMPR)=224.412 E(VDW )=342.274 E(ELEC)=-13743.972 | | E(HARM)=0.000 E(CDIH)=6.305 E(NOE )=21.577 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : 0.03001 0.00822 0.04715 ang. mom. [amu A/ps] :-261539.74313 77619.44414 395846.40776 kin. ener. [Kcal/mol] : 2.02066 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 9420 exclusions and 5057 interactions(1-4) %atoms "WAT1-552 -TIP3-H2 " and "WAT1-586 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-1038-TIP3-OH2 " and "WAT1-1094-TIP3-H2 " only 1.49 A apart NBONDS: found 648528 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1504.781 E(kin)=7837.769 temperature=496.306 | | Etotal =-6332.988 grad(E)=35.062 E(BOND)=2223.822 E(ANGL)=2591.788 | | E(DIHE)=1888.602 E(IMPR)=336.617 E(VDW )=342.274 E(ELEC)=-13743.972 | | E(HARM)=0.000 E(CDIH)=6.305 E(NOE )=21.577 | ------------------------------------------------------------------------------- %atoms " -42 -GLN -OE1 " and "WAT1-884 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-482 -TIP3-H1 " and "WAT1-499 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-1062-TIP3-OH2 " and "WAT1-1077-TIP3-H1 " only 1.48 A apart NBONDS: found 648221 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -33 -THR -OG1 " and "WAT1-1016-TIP3-H1 " only 1.45 A apart %atoms " -42 -GLN -OE1 " and "WAT1-884 -TIP3-H1 " only 1.43 A apart %atoms " -57 -ARG -O " and "WAT1-308 -TIP3-H2 " only 1.46 A apart %atoms " -92 -ARG -HD2 " and "WAT1-163 -TIP3-H2 " only 1.46 A apart %atoms " -102 -TYR -O " and "WAT1-963 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-261 -TIP3-H1 " and "WAT1-268 -TIP3-H2 " only 1.46 A apart NBONDS: found 647724 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -66 -VAL -HG12" and "WAT1-531 -TIP3-H2 " only 1.45 A apart NBONDS: found 647552 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1324.309 E(kin)=8005.626 temperature=506.935 | | Etotal =-6681.316 grad(E)=35.685 E(BOND)=2242.410 E(ANGL)=2315.760 | | E(DIHE)=1828.281 E(IMPR)=266.119 E(VDW )=344.295 E(ELEC)=-13706.500 | | E(HARM)=0.000 E(CDIH)=6.641 E(NOE )=21.678 | ------------------------------------------------------------------------------- %atoms " -66 -VAL -HG12" and "WAT1-531 -TIP3-H2 " only 1.32 A apart %atoms " -91 -LEU -O " and "WAT1-95 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-383 -TIP3-H2 " and "WAT1-416 -TIP3-OH2 " only 1.45 A apart NBONDS: found 647117 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -66 -VAL -HG12" and "WAT1-531 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-397 -TIP3-H1 " and "WAT1-416 -TIP3-H1 " only 1.47 A apart NBONDS: found 646729 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.50 A apart NBONDS: found 646141 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=1144.945 E(kin)=7914.858 temperature=501.188 | | Etotal =-6769.913 grad(E)=33.773 E(BOND)=2312.722 E(ANGL)=2112.810 | | E(DIHE)=1808.217 E(IMPR)=234.637 E(VDW )=261.459 E(ELEC)=-13532.757 | | E(HARM)=0.000 E(CDIH)=9.218 E(NOE )=23.782 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : 0.01788 0.03357 0.03527 ang. mom. [amu A/ps] : -99907.26584-161732.47663-392117.01782 kin. ener. [Kcal/mol] : 1.70364 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=1173.323 E(kin)=7506.843 temperature=475.351 | | Etotal =-6333.519 grad(E)=34.361 E(BOND)=2312.722 E(ANGL)=2431.885 | | E(DIHE)=1808.217 E(IMPR)=351.955 E(VDW )=261.459 E(ELEC)=-13532.757 | | E(HARM)=0.000 E(CDIH)=9.218 E(NOE )=23.782 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.49 A apart %atoms "WAT1-149 -TIP3-H2 " and "WAT1-286 -TIP3-H1 " only 1.39 A apart NBONDS: found 646198 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-835 -TIP3-H1 " and "WAT1-961 -TIP3-H1 " only 1.50 A apart NBONDS: found 646062 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -43 -ALA -HB3 " and "WAT1-968 -TIP3-H2 " only 1.38 A apart %atoms " -91 -LEU -O " and "WAT1-95 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-106 -TIP3-H1 " and "WAT1-141 -TIP3-H2 " only 1.40 A apart %atoms "WAT1-835 -TIP3-H1 " and "WAT1-961 -TIP3-H1 " only 1.44 A apart NBONDS: found 646294 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=769.543 E(kin)=7522.053 temperature=476.314 | | Etotal =-6752.510 grad(E)=35.303 E(BOND)=2291.407 E(ANGL)=2164.183 | | E(DIHE)=1819.737 E(IMPR)=288.943 E(VDW )=239.796 E(ELEC)=-13577.910 | | E(HARM)=0.000 E(CDIH)=6.563 E(NOE )=14.771 | ------------------------------------------------------------------------------- %atoms " -43 -ALA -HB3 " and "WAT1-968 -TIP3-H2 " only 1.25 A apart %atoms "WAT1-879 -TIP3-OH2 " and "WAT1-896 -TIP3-H1 " only 1.47 A apart NBONDS: found 646288 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -43 -ALA -HB3 " and "WAT1-968 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-355 -TIP3-H2 " and "WAT1-527 -TIP3-H2 " only 1.43 A apart NBONDS: found 645828 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=635.330 E(kin)=7439.459 temperature=471.084 | | Etotal =-6804.128 grad(E)=34.289 E(BOND)=2509.791 E(ANGL)=2030.860 | | E(DIHE)=1834.277 E(IMPR)=298.433 E(VDW )=184.411 E(ELEC)=-13689.003 | | E(HARM)=0.000 E(CDIH)=11.719 E(NOE )=15.385 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.05475 0.00559 -0.02614 ang. mom. [amu A/ps] : -36257.93759 195270.75453 134124.45672 kin. ener. [Kcal/mol] : 2.34997 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=759.217 E(kin)=7100.395 temperature=449.614 | | Etotal =-6341.179 grad(E)=35.025 E(BOND)=2509.791 E(ANGL)=2344.593 | | E(DIHE)=1834.277 E(IMPR)=447.649 E(VDW )=184.411 E(ELEC)=-13689.003 | | E(HARM)=0.000 E(CDIH)=11.719 E(NOE )=15.385 | ------------------------------------------------------------------------------- %atoms " -12 -ASN -HD22" and " -15 -GLU -HB2 " only 1.39 A apart %atoms " -19 -THR -OG1 " and "WAT1-680 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-355 -TIP3-H2 " and "WAT1-527 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-1000-TIP3-H2 " and "WAT1-1005-TIP3-OH2 " only 1.49 A apart NBONDS: found 645607 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -19 -THR -OG1 " and "WAT1-680 -TIP3-H1 " only 1.50 A apart %atoms " -43 -ALA -HB3 " and "WAT1-968 -TIP3-H2 " only 1.47 A apart %atoms " -126 -LEU -HB1 " and "WAT1-312 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-846 -TIP3-H1 " and "WAT1-847 -TIP3-OH2 " only 1.49 A apart NBONDS: found 645815 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -43 -ALA -HB3 " and "WAT1-968 -TIP3-H2 " only 1.47 A apart %atoms " -78 -SER -OG " and "WAT1-369 -TIP3-H1 " only 1.50 A apart %atoms " -106 -ASN -OD1 " and "WAT1-805 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-12 -TIP3-H2 " and "WAT1-162 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-371 -TIP3-H1 " and "WAT1-386 -TIP3-H1 " only 1.49 A apart NBONDS: found 645897 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -35 -SER -O " and "WAT1-1049-TIP3-H2 " only 1.40 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.46 A apart NBONDS: found 645855 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=110.500 E(kin)=7262.901 temperature=459.904 | | Etotal =-7152.401 grad(E)=34.973 E(BOND)=2277.407 E(ANGL)=2005.076 | | E(DIHE)=1791.268 E(IMPR)=301.659 E(VDW )=178.663 E(ELEC)=-13717.779 | | E(HARM)=0.000 E(CDIH)=3.049 E(NOE )=8.255 | ------------------------------------------------------------------------------- %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.41 A apart %atoms "WAT1-668 -TIP3-H1 " and "WAT1-683 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-889 -TIP3-H2 " and "WAT1-902 -TIP3-H2 " only 1.49 A apart NBONDS: found 645943 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -23 -THR -OG1 " and "WAT1-726 -TIP3-H1 " only 1.50 A apart %atoms " -105 -GLN -HA " and "WAT1-874 -TIP3-H2 " only 1.49 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.42 A apart %atoms " -125 -GLY -O " and "WAT1-182 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-785 -TIP3-H1 " and "WAT1-788 -TIP3-OH2 " only 1.49 A apart NBONDS: found 646059 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -70 -PRO -O " and "WAT1-956 -TIP3-H1 " only 1.50 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.43 A apart %atoms " -125 -GLY -O " and "WAT1-182 -TIP3-H1 " only 1.46 A apart NBONDS: found 645917 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-141.124 E(kin)=7117.982 temperature=450.727 | | Etotal =-7259.106 grad(E)=34.093 E(BOND)=2452.014 E(ANGL)=1893.342 | | E(DIHE)=1805.966 E(IMPR)=313.596 E(VDW )=313.866 E(ELEC)=-14064.698 | | E(HARM)=0.000 E(CDIH)=7.293 E(NOE )=19.516 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.03012 -0.06238 0.00499 ang. mom. [amu A/ps] : 63250.60327 381144.36017-179039.39830 kin. ener. [Kcal/mol] : 3.05358 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-32.502 E(kin)=6776.037 temperature=429.075 | | Etotal =-6808.539 grad(E)=34.970 E(BOND)=2452.014 E(ANGL)=2187.110 | | E(DIHE)=1805.966 E(IMPR)=470.394 E(VDW )=313.866 E(ELEC)=-14064.698 | | E(HARM)=0.000 E(CDIH)=7.293 E(NOE )=19.516 | ------------------------------------------------------------------------------- %atoms " -23 -THR -OG1 " and "WAT1-726 -TIP3-H1 " only 1.48 A apart %atoms " -126 -LEU -HB1 " and "WAT1-312 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-507 -TIP3-H2 " and "WAT1-518 -TIP3-OH2 " only 1.49 A apart NBONDS: found 645665 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -56 -GLU -O " and "WAT1-171 -TIP3-H2 " only 1.43 A apart NBONDS: found 645760 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-780.835 E(kin)=6786.464 temperature=429.735 | | Etotal =-7567.299 grad(E)=34.595 E(BOND)=2239.546 E(ANGL)=1860.484 | | E(DIHE)=1796.166 E(IMPR)=344.340 E(VDW )=263.493 E(ELEC)=-14085.535 | | E(HARM)=0.000 E(CDIH)=1.780 E(NOE )=12.428 | ------------------------------------------------------------------------------- %atoms " -35 -SER -O " and "WAT1-1049-TIP3-H2 " only 1.45 A apart %atoms " -92 -ARG -O " and "WAT1-32 -TIP3-H2 " only 1.37 A apart NBONDS: found 645780 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -40 -PHE -HE1 " and "WAT1-936 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-606 -TIP3-H1 " and "WAT1-625 -TIP3-OH2 " only 1.48 A apart NBONDS: found 645557 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -40 -PHE -HE1 " and "WAT1-936 -TIP3-H1 " only 1.36 A apart NBONDS: found 645515 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1030.400 E(kin)=6738.428 temperature=426.693 | | Etotal =-7768.828 grad(E)=32.915 E(BOND)=2310.028 E(ANGL)=1714.619 | | E(DIHE)=1813.856 E(IMPR)=333.465 E(VDW )=230.840 E(ELEC)=-14190.138 | | E(HARM)=0.000 E(CDIH)=2.320 E(NOE )=16.183 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : 0.02368 0.03967 -0.01006 ang. mom. [amu A/ps] : 152745.62303 672349.37271 343095.89209 kin. ener. [Kcal/mol] : 1.41543 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-1024.264 E(kin)=6310.435 temperature=399.592 | | Etotal =-7334.699 grad(E)=33.950 E(BOND)=2310.028 E(ANGL)=1982.015 | | E(DIHE)=1813.856 E(IMPR)=500.198 E(VDW )=230.840 E(ELEC)=-14190.138 | | E(HARM)=0.000 E(CDIH)=2.320 E(NOE )=16.183 | ------------------------------------------------------------------------------- %atoms " -40 -PHE -HE1 " and "WAT1-936 -TIP3-H1 " only 1.35 A apart %atoms " -102 -TYR -OH " and "WAT1-847 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-52 -TIP3-H1 " and "WAT1-66 -TIP3-H2 " only 1.49 A apart NBONDS: found 645661 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -2 -GLY -O " and "WAT1-1001-TIP3-H2 " only 1.41 A apart %atoms "WAT1-105 -TIP3-H2 " and "WAT1-160 -TIP3-H1 " only 1.49 A apart NBONDS: found 645549 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -19 -THR -OG1 " and "WAT1-680 -TIP3-H1 " only 1.49 A apart %atoms " -35 -SER -O " and "WAT1-1049-TIP3-H2 " only 1.49 A apart %atoms " -72 -SER -OG " and "WAT1-853 -TIP3-H2 " only 1.46 A apart NBONDS: found 645499 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1521.750 E(kin)=6335.996 temperature=401.210 | | Etotal =-7857.746 grad(E)=34.545 E(BOND)=2212.792 E(ANGL)=1749.373 | | E(DIHE)=1813.398 E(IMPR)=332.457 E(VDW )=216.584 E(ELEC)=-14193.393 | | E(HARM)=0.000 E(CDIH)=2.537 E(NOE )=8.506 | ------------------------------------------------------------------------------- %atoms " -72 -SER -OG " and "WAT1-853 -TIP3-H2 " only 1.50 A apart NBONDS: found 645572 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -60 -PRO -HG2 " and "WAT1-170 -TIP3-H2 " only 1.49 A apart %atoms " -91 -LEU -O " and "WAT1-95 -TIP3-H1 " only 1.48 A apart NBONDS: found 645379 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1755.400 E(kin)=6366.064 temperature=403.114 | | Etotal =-8121.464 grad(E)=32.545 E(BOND)=2239.251 E(ANGL)=1632.857 | | E(DIHE)=1785.109 E(IMPR)=333.522 E(VDW )=336.724 E(ELEC)=-14464.829 | | E(HARM)=0.000 E(CDIH)=1.836 E(NOE )=14.065 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : 0.00056 0.03929 0.02413 ang. mom. [amu A/ps] :-181557.06934 235063.32476 -61612.53395 kin. ener. [Kcal/mol] : 1.34656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-1726.191 E(kin)=5976.216 temperature=378.428 | | Etotal =-7702.407 grad(E)=33.777 E(BOND)=2239.251 E(ANGL)=1885.154 | | E(DIHE)=1785.109 E(IMPR)=500.282 E(VDW )=336.724 E(ELEC)=-14464.829 | | E(HARM)=0.000 E(CDIH)=1.836 E(NOE )=14.065 | ------------------------------------------------------------------------------- %atoms " -15 -GLU -OE2 " and "WAT1-1009-TIP3-H2 " only 1.48 A apart %atoms " -23 -THR -OG1 " and "WAT1-726 -TIP3-H1 " only 1.50 A apart %atoms " -60 -PRO -HG2 " and "WAT1-170 -TIP3-H2 " only 1.39 A apart %atoms "WAT1-94 -TIP3-H1 " and "WAT1-104 -TIP3-H2 " only 1.42 A apart NBONDS: found 645753 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -33 -THR -OG1 " and "WAT1-1038-TIP3-H1 " only 1.47 A apart NBONDS: found 645972 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -19 -THR -OG1 " and "WAT1-680 -TIP3-H1 " only 1.43 A apart %atoms " -91 -LEU -HA " and "WAT1-116 -TIP3-H1 " only 1.49 A apart NBONDS: found 646145 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2235.039 E(kin)=5908.904 temperature=374.166 | | Etotal =-8143.943 grad(E)=33.974 E(BOND)=2105.724 E(ANGL)=1640.122 | | E(DIHE)=1801.454 E(IMPR)=342.029 E(VDW )=339.758 E(ELEC)=-14388.366 | | E(HARM)=0.000 E(CDIH)=0.365 E(NOE )=14.971 | ------------------------------------------------------------------------------- %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.45 A apart %atoms "WAT1-225 -TIP3-H1 " and "WAT1-550 -TIP3-H1 " only 1.49 A apart NBONDS: found 646468 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.49 A apart %atoms "WAT1-225 -TIP3-H1 " and "WAT1-550 -TIP3-H1 " only 1.49 A apart NBONDS: found 646620 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2448.165 E(kin)=6021.365 temperature=381.287 | | Etotal =-8469.529 grad(E)=32.171 E(BOND)=2155.194 E(ANGL)=1477.128 | | E(DIHE)=1795.617 E(IMPR)=359.180 E(VDW )=380.740 E(ELEC)=-14649.812 | | E(HARM)=0.000 E(CDIH)=0.673 E(NOE )=11.751 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.00227 -0.01742 0.03758 ang. mom. [amu A/ps] : 85153.39395 5393.48016 -78291.88477 kin. ener. [Kcal/mol] : 1.08967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-2581.657 E(kin)=5480.353 temperature=347.029 | | Etotal =-8062.010 grad(E)=33.556 E(BOND)=2155.194 E(ANGL)=1705.057 | | E(DIHE)=1795.617 E(IMPR)=538.770 E(VDW )=380.740 E(ELEC)=-14649.812 | | E(HARM)=0.000 E(CDIH)=0.673 E(NOE )=11.751 | ------------------------------------------------------------------------------- %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.42 A apart NBONDS: found 646859 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -96 -PHE -HA " and " -109 -LYS -HZ3 " only 1.48 A apart %atoms " -103 -GLN -OE1 " and "WAT1-836 -TIP3-H1 " only 1.47 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.23 A apart NBONDS: found 647296 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.30 A apart NBONDS: found 647886 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3105.259 E(kin)=5520.413 temperature=349.566 | | Etotal =-8625.672 grad(E)=33.643 E(BOND)=2048.449 E(ANGL)=1567.021 | | E(DIHE)=1792.533 E(IMPR)=316.436 E(VDW )=422.014 E(ELEC)=-14786.598 | | E(HARM)=0.000 E(CDIH)=2.350 E(NOE )=12.123 | ------------------------------------------------------------------------------- %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.26 A apart %atoms "WAT1-724 -TIP3-H1 " and "WAT1-1048-TIP3-H1 " only 1.45 A apart NBONDS: found 648479 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -99 -ASN -OD1 " and "WAT1-413 -TIP3-H1 " only 1.50 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.40 A apart NBONDS: found 648885 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3402.021 E(kin)=5624.715 temperature=356.170 | | Etotal =-9026.736 grad(E)=31.178 E(BOND)=1973.898 E(ANGL)=1384.666 | | E(DIHE)=1779.632 E(IMPR)=344.633 E(VDW )=406.860 E(ELEC)=-14931.684 | | E(HARM)=0.000 E(CDIH)=1.765 E(NOE )=13.493 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.02167 -0.06013 -0.00238 ang. mom. [amu A/ps] : 202065.91043 -38642.49748 -24577.57472 kin. ener. [Kcal/mol] : 2.58968 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-3546.107 E(kin)=5119.191 temperature=324.159 | | Etotal =-8665.297 grad(E)=32.869 E(BOND)=1973.898 E(ANGL)=1601.111 | | E(DIHE)=1779.632 E(IMPR)=489.626 E(VDW )=406.860 E(ELEC)=-14931.684 | | E(HARM)=0.000 E(CDIH)=1.765 E(NOE )=13.493 | ------------------------------------------------------------------------------- %atoms " -99 -ASN -OD1 " and "WAT1-413 -TIP3-H1 " only 1.47 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.43 A apart NBONDS: found 649573 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.34 A apart NBONDS: found 649810 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4024.378 E(kin)=5080.539 temperature=321.712 | | Etotal =-9104.917 grad(E)=32.897 E(BOND)=1935.010 E(ANGL)=1483.698 | | E(DIHE)=1784.935 E(IMPR)=318.965 E(VDW )=459.271 E(ELEC)=-15098.179 | | E(HARM)=0.000 E(CDIH)=0.883 E(NOE )=10.500 | ------------------------------------------------------------------------------- %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.46 A apart NBONDS: found 650043 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -19 -THR -OG1 " and "WAT1-680 -TIP3-H1 " only 1.47 A apart %atoms " -58 -LEU -O " and "WAT1-196 -TIP3-H2 " only 1.50 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.28 A apart NBONDS: found 650687 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -65 -LYS -HA " and "WAT1-551 -TIP3-H1 " only 1.45 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.42 A apart NBONDS: found 651018 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-4174.042 E(kin)=5192.084 temperature=328.775 | | Etotal =-9366.127 grad(E)=31.123 E(BOND)=1914.328 E(ANGL)=1337.242 | | E(DIHE)=1790.678 E(IMPR)=350.977 E(VDW )=490.370 E(ELEC)=-15270.769 | | E(HARM)=0.000 E(CDIH)=0.958 E(NOE )=20.090 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : 0.01971 0.02658 0.00466 ang. mom. [amu A/ps] :-167722.66115 212160.75444 100656.51859 kin. ener. [Kcal/mol] : 0.70701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-4324.986 E(kin)=4711.710 temperature=298.357 | | Etotal =-9036.695 grad(E)=33.289 E(BOND)=1914.328 E(ANGL)=1545.862 | | E(DIHE)=1790.678 E(IMPR)=471.788 E(VDW )=490.370 E(ELEC)=-15270.769 | | E(HARM)=0.000 E(CDIH)=0.958 E(NOE )=20.090 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HA " and "WAT1-551 -TIP3-H1 " only 1.42 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.33 A apart NBONDS: found 651294 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.47 A apart NBONDS: found 651652 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4908.533 E(kin)=4734.104 temperature=299.775 | | Etotal =-9642.636 grad(E)=32.568 E(BOND)=1798.159 E(ANGL)=1383.646 | | E(DIHE)=1787.794 E(IMPR)=290.027 E(VDW )=523.489 E(ELEC)=-15441.626 | | E(HARM)=0.000 E(CDIH)=1.056 E(NOE )=14.819 | ------------------------------------------------------------------------------- %atoms " -58 -LEU -O " and "WAT1-196 -TIP3-H2 " only 1.50 A apart %atoms " -100 -ASP -OD1 " and "WAT1-340 -TIP3-H2 " only 1.46 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.49 A apart NBONDS: found 651765 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 652124 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5075.081 E(kin)=4802.785 temperature=304.124 | | Etotal =-9877.866 grad(E)=30.423 E(BOND)=1779.794 E(ANGL)=1226.416 | | E(DIHE)=1788.416 E(IMPR)=318.437 E(VDW )=466.367 E(ELEC)=-15467.452 | | E(HARM)=0.000 E(CDIH)=0.950 E(NOE )=9.206 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.00673 0.00970 0.01769 ang. mom. [amu A/ps] : 157357.47624 -93296.14403-229170.71320 kin. ener. [Kcal/mol] : 0.28632 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-5243.692 E(kin)=4335.690 temperature=274.546 | | Etotal =-9579.382 grad(E)=33.026 E(BOND)=1779.794 E(ANGL)=1418.892 | | E(DIHE)=1788.416 E(IMPR)=424.445 E(VDW )=466.367 E(ELEC)=-15467.452 | | E(HARM)=0.000 E(CDIH)=0.950 E(NOE )=9.206 | ------------------------------------------------------------------------------- %atoms " -42 -GLN -OE1 " and "WAT1-929 -TIP3-H2 " only 1.49 A apart NBONDS: found 652654 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 652986 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-5711.845 E(kin)=4305.970 temperature=272.664 | | Etotal =-10017.815 grad(E)=32.620 E(BOND)=1666.928 E(ANGL)=1320.616 | | E(DIHE)=1784.271 E(IMPR)=285.337 E(VDW )=465.627 E(ELEC)=-15554.857 | | E(HARM)=0.000 E(CDIH)=1.780 E(NOE )=12.484 | ------------------------------------------------------------------------------- NBONDS: found 653545 intra-atom interactions %atoms " -23 -THR -OG1 " and "WAT1-726 -TIP3-H1 " only 1.48 A apart NBONDS: found 654033 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5874.420 E(kin)=4426.739 temperature=280.312 | | Etotal =-10301.158 grad(E)=30.719 E(BOND)=1728.080 E(ANGL)=1119.434 | | E(DIHE)=1791.451 E(IMPR)=287.826 E(VDW )=568.578 E(ELEC)=-15806.242 | | E(HARM)=0.000 E(CDIH)=0.665 E(NOE )=9.050 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.00269 0.00985 0.02375 ang. mom. [amu A/ps] : 525066.25695 -27530.81058 -83493.88829 kin. ener. [Kcal/mol] : 0.42327 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-6155.176 E(kin)=3872.478 temperature=245.214 | | Etotal =-10027.654 grad(E)=33.643 E(BOND)=1728.080 E(ANGL)=1294.581 | | E(DIHE)=1791.451 E(IMPR)=386.184 E(VDW )=568.578 E(ELEC)=-15806.242 | | E(HARM)=0.000 E(CDIH)=0.665 E(NOE )=9.050 | ------------------------------------------------------------------------------- NBONDS: found 655184 intra-atom interactions %atoms " -19 -THR -OG1 " and "WAT1-680 -TIP3-H1 " only 1.45 A apart NBONDS: found 655540 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6598.813 E(kin)=3915.520 temperature=247.940 | | Etotal =-10514.333 grad(E)=33.233 E(BOND)=1611.172 E(ANGL)=1196.980 | | E(DIHE)=1787.484 E(IMPR)=291.659 E(VDW )=508.675 E(ELEC)=-15925.989 | | E(HARM)=0.000 E(CDIH)=3.974 E(NOE )=11.713 | ------------------------------------------------------------------------------- NBONDS: found 656331 intra-atom interactions %atoms " -30 -PRO -O " and "WAT1-755 -TIP3-H1 " only 1.43 A apart NBONDS: found 657181 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6788.489 E(kin)=4012.450 temperature=254.078 | | Etotal =-10800.939 grad(E)=31.653 E(BOND)=1639.932 E(ANGL)=1029.901 | | E(DIHE)=1789.761 E(IMPR)=282.062 E(VDW )=622.897 E(ELEC)=-16173.117 | | E(HARM)=0.000 E(CDIH)=0.484 E(NOE )=7.141 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.02137 -0.02067 -0.00561 ang. mom. [amu A/ps] : -31674.59173 55004.53471 147320.96629 kin. ener. [Kcal/mol] : 0.57937 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-7046.887 E(kin)=3557.629 temperature=225.277 | | Etotal =-10604.516 grad(E)=34.379 E(BOND)=1639.932 E(ANGL)=1194.847 | | E(DIHE)=1789.761 E(IMPR)=313.539 E(VDW )=622.897 E(ELEC)=-16173.117 | | E(HARM)=0.000 E(CDIH)=0.484 E(NOE )=7.141 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.50 A apart %atoms " -67 -TYR -OH " and "WAT1-398 -TIP3-H1 " only 1.46 A apart NBONDS: found 657790 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7477.242 E(kin)=3535.758 temperature=223.893 | | Etotal =-11013.000 grad(E)=33.701 E(BOND)=1498.066 E(ANGL)=1113.954 | | E(DIHE)=1786.301 E(IMPR)=254.664 E(VDW )=560.856 E(ELEC)=-16239.479 | | E(HARM)=0.000 E(CDIH)=2.435 E(NOE )=10.203 | ------------------------------------------------------------------------------- NBONDS: found 658059 intra-atom interactions %atoms " -19 -THR -OG1 " and "WAT1-680 -TIP3-H1 " only 1.49 A apart %atoms " -71 -ARG -O " and "WAT1-974 -TIP3-H2 " only 1.50 A apart NBONDS: found 658825 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7712.154 E(kin)=3611.666 temperature=228.699 | | Etotal =-11323.820 grad(E)=30.960 E(BOND)=1544.919 E(ANGL)=956.400 | | E(DIHE)=1781.078 E(IMPR)=239.753 E(VDW )=706.237 E(ELEC)=-16560.654 | | E(HARM)=0.000 E(CDIH)=0.264 E(NOE )=8.183 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : 0.00856 0.00966 0.00754 ang. mom. [amu A/ps] : 57473.84784 281498.41202 125747.44097 kin. ener. [Kcal/mol] : 0.14153 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-8080.579 E(kin)=3151.495 temperature=199.560 | | Etotal =-11232.074 grad(E)=32.317 E(BOND)=1544.919 E(ANGL)=1048.146 | | E(DIHE)=1781.078 E(IMPR)=239.753 E(VDW )=706.237 E(ELEC)=-16560.654 | | E(HARM)=0.000 E(CDIH)=0.264 E(NOE )=8.183 | ------------------------------------------------------------------------------- %atoms " -71 -ARG -O " and "WAT1-974 -TIP3-H2 " only 1.50 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.41 A apart %atoms " -116 -THR -OG1 " and "WAT1-506 -TIP3-H1 " only 1.49 A apart NBONDS: found 659468 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.43 A apart NBONDS: found 659411 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8439.882 E(kin)=3172.055 temperature=200.862 | | Etotal =-11611.937 grad(E)=30.837 E(BOND)=1407.271 E(ANGL)=987.517 | | E(DIHE)=1783.944 E(IMPR)=205.398 E(VDW )=649.724 E(ELEC)=-16658.761 | | E(HARM)=0.000 E(CDIH)=2.042 E(NOE )=10.927 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.34 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.42 A apart NBONDS: found 659569 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.48 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.47 A apart NBONDS: found 660009 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-8590.338 E(kin)=3205.844 temperature=203.002 | | Etotal =-11796.181 grad(E)=30.195 E(BOND)=1462.791 E(ANGL)=909.305 | | E(DIHE)=1785.357 E(IMPR)=197.894 E(VDW )=754.210 E(ELEC)=-16911.237 | | E(HARM)=0.000 E(CDIH)=0.240 E(NOE )=5.259 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.03026 -0.00871 -0.02177 ang. mom. [amu A/ps] : 56891.40000 300845.14446 9627.24907 kin. ener. [Kcal/mol] : 0.92767 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-9048.346 E(kin)=2747.835 temperature=173.999 | | Etotal =-11796.181 grad(E)=30.195 E(BOND)=1462.791 E(ANGL)=909.305 | | E(DIHE)=1785.357 E(IMPR)=197.894 E(VDW )=754.210 E(ELEC)=-16911.237 | | E(HARM)=0.000 E(CDIH)=0.240 E(NOE )=5.259 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.35 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.43 A apart NBONDS: found 660478 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9330.839 E(kin)=2761.804 temperature=174.884 | | Etotal =-12092.643 grad(E)=29.235 E(BOND)=1323.364 E(ANGL)=908.981 | | E(DIHE)=1774.983 E(IMPR)=208.159 E(VDW )=775.074 E(ELEC)=-17090.777 | | E(HARM)=0.000 E(CDIH)=1.753 E(NOE )=5.822 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.44 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.49 A apart NBONDS: found 661055 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.45 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.47 A apart NBONDS: found 661915 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-9443.808 E(kin)=2770.576 temperature=175.439 | | Etotal =-12214.384 grad(E)=29.433 E(BOND)=1342.285 E(ANGL)=840.610 | | E(DIHE)=1776.443 E(IMPR)=194.370 E(VDW )=861.974 E(ELEC)=-17236.029 | | E(HARM)=0.000 E(CDIH)=0.251 E(NOE )=5.713 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : 0.01923 0.00434 -0.01499 ang. mom. [amu A/ps] :-190634.34289-106016.01404 67108.12950 kin. ener. [Kcal/mol] : 0.38837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-9831.471 E(kin)=2382.913 temperature=150.892 | | Etotal =-12214.384 grad(E)=29.433 E(BOND)=1342.285 E(ANGL)=840.610 | | E(DIHE)=1776.443 E(IMPR)=194.370 E(VDW )=861.974 E(ELEC)=-17236.029 | | E(HARM)=0.000 E(CDIH)=0.251 E(NOE )=5.713 | ------------------------------------------------------------------------------- NBONDS: found 662646 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10171.660 E(kin)=2418.929 temperature=153.172 | | Etotal =-12590.589 grad(E)=27.316 E(BOND)=1167.653 E(ANGL)=782.468 | | E(DIHE)=1768.744 E(IMPR)=178.897 E(VDW )=846.436 E(ELEC)=-17339.522 | | E(HARM)=0.000 E(CDIH)=0.669 E(NOE )=4.066 | ------------------------------------------------------------------------------- %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.47 A apart NBONDS: found 663300 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 664326 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10292.877 E(kin)=2345.885 temperature=148.547 | | Etotal =-12638.762 grad(E)=28.232 E(BOND)=1235.294 E(ANGL)=749.872 | | E(DIHE)=1772.424 E(IMPR)=161.386 E(VDW )=839.988 E(ELEC)=-17404.299 | | E(HARM)=0.000 E(CDIH)=0.047 E(NOE )=6.525 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.00147 0.00570 0.02865 ang. mom. [amu A/ps] :-187202.17101 -25766.74435 -3667.42368 kin. ener. [Kcal/mol] : 0.54154 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-10695.304 E(kin)=1943.458 temperature=123.064 | | Etotal =-12638.762 grad(E)=28.232 E(BOND)=1235.294 E(ANGL)=749.872 | | E(DIHE)=1772.424 E(IMPR)=161.386 E(VDW )=839.988 E(ELEC)=-17404.299 | | E(HARM)=0.000 E(CDIH)=0.047 E(NOE )=6.525 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.48 A apart NBONDS: found 664711 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11091.765 E(kin)=1995.808 temperature=126.379 | | Etotal =-13087.573 grad(E)=25.107 E(BOND)=1094.159 E(ANGL)=667.857 | | E(DIHE)=1767.932 E(IMPR)=163.114 E(VDW )=872.228 E(ELEC)=-17659.192 | | E(HARM)=0.000 E(CDIH)=0.539 E(NOE )=5.789 | ------------------------------------------------------------------------------- NBONDS: found 664899 intra-atom interactions NBONDS: found 665350 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-11176.858 E(kin)=1963.457 temperature=124.331 | | Etotal =-13140.315 grad(E)=26.229 E(BOND)=1153.039 E(ANGL)=656.830 | | E(DIHE)=1765.611 E(IMPR)=165.622 E(VDW )=968.506 E(ELEC)=-17853.261 | | E(HARM)=0.000 E(CDIH)=0.318 E(NOE )=3.020 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.00702 -0.00344 -0.00574 ang. mom. [amu A/ps] : -5477.86851 -78660.39236 -45074.23309 kin. ener. [Kcal/mol] : 0.05950 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-11554.138 E(kin)=1586.177 temperature=100.441 | | Etotal =-13140.315 grad(E)=26.229 E(BOND)=1153.039 E(ANGL)=656.830 | | E(DIHE)=1765.611 E(IMPR)=165.622 E(VDW )=968.506 E(ELEC)=-17853.261 | | E(HARM)=0.000 E(CDIH)=0.318 E(NOE )=3.020 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.38 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.47 A apart NBONDS: found 665521 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11957.781 E(kin)=1612.649 temperature=102.117 | | Etotal =-13570.430 grad(E)=23.095 E(BOND)=1020.099 E(ANGL)=576.651 | | E(DIHE)=1762.291 E(IMPR)=144.234 E(VDW )=900.855 E(ELEC)=-17981.096 | | E(HARM)=0.000 E(CDIH)=1.821 E(NOE )=4.714 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.40 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.43 A apart NBONDS: found 666127 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12032.740 E(kin)=1563.204 temperature=98.986 | | Etotal =-13595.944 grad(E)=24.313 E(BOND)=1065.157 E(ANGL)=566.198 | | E(DIHE)=1752.792 E(IMPR)=133.605 E(VDW )=891.167 E(ELEC)=-18010.510 | | E(HARM)=0.000 E(CDIH)=0.438 E(NOE )=5.209 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : 0.00093 -0.00471 -0.00504 ang. mom. [amu A/ps] : -3292.80714 -49334.39826 -21812.02854 kin. ener. [Kcal/mol] : 0.03070 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-12424.495 E(kin)=1171.448 temperature=74.179 | | Etotal =-13595.944 grad(E)=24.313 E(BOND)=1065.157 E(ANGL)=566.198 | | E(DIHE)=1752.792 E(IMPR)=133.605 E(VDW )=891.167 E(ELEC)=-18010.510 | | E(HARM)=0.000 E(CDIH)=0.438 E(NOE )=5.209 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.49 A apart %atoms " -109 -LYS -HB1 " and " -109 -LYS -HZ1 " only 1.49 A apart NBONDS: found 667234 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12818.359 E(kin)=1234.655 temperature=78.181 | | Etotal =-14053.013 grad(E)=20.343 E(BOND)=898.879 E(ANGL)=464.289 | | E(DIHE)=1749.861 E(IMPR)=130.597 E(VDW )=918.377 E(ELEC)=-18219.808 | | E(HARM)=0.000 E(CDIH)=0.390 E(NOE )=4.402 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.46 A apart NBONDS: found 668575 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12899.530 E(kin)=1169.359 temperature=74.047 | | Etotal =-14068.889 grad(E)=21.898 E(BOND)=925.569 E(ANGL)=480.783 | | E(DIHE)=1754.740 E(IMPR)=126.447 E(VDW )=1008.237 E(ELEC)=-18368.275 | | E(HARM)=0.000 E(CDIH)=0.507 E(NOE )=3.104 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.00521 -0.00092 -0.00582 ang. mom. [amu A/ps] : 15079.50768 -39527.22335 29836.53684 kin. ener. [Kcal/mol] : 0.03919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-13277.154 E(kin)=791.735 temperature=50.135 | | Etotal =-14068.889 grad(E)=21.898 E(BOND)=925.569 E(ANGL)=480.783 | | E(DIHE)=1754.740 E(IMPR)=126.447 E(VDW )=1008.237 E(ELEC)=-18368.275 | | E(HARM)=0.000 E(CDIH)=0.507 E(NOE )=3.104 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ3 " only 1.49 A apart NBONDS: found 669402 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13685.591 E(kin)=839.493 temperature=53.159 | | Etotal =-14525.084 grad(E)=17.205 E(BOND)=791.099 E(ANGL)=375.979 | | E(DIHE)=1745.110 E(IMPR)=111.026 E(VDW )=979.895 E(ELEC)=-18531.815 | | E(HARM)=0.000 E(CDIH)=0.263 E(NOE )=3.359 | ------------------------------------------------------------------------------- -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-13770.593 E(kin)=773.901 temperature=49.005 | | Etotal =-14544.494 grad(E)=18.875 E(BOND)=821.581 E(ANGL)=380.241 | | E(DIHE)=1743.371 E(IMPR)=99.611 E(VDW )=1045.556 E(ELEC)=-18639.462 | | E(HARM)=0.000 E(CDIH)=0.973 E(NOE )=3.636 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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 5298 SELRPN: 1980 atoms have been selected out of 5298 SELRPN: 1980 atoms have been selected out of 5298 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 SELRPN: 5298 atoms have been selected out of 5298 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 SELRPN: 126 atoms have been selected out of 5298 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5298 atoms have been selected out of 5298 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] : 9.86130 -27.47478 23.68601 velocity [A/ps] : -0.00421 0.00216 0.00031 ang. mom. [amu A/ps] : -66383.56104 -34811.33786 111824.35969 kin. ener. [Kcal/mol] : 0.01420 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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)=-14151.728 E(kin)=392.765 temperature=24.871 | | Etotal =-14544.494 grad(E)=18.875 E(BOND)=821.581 E(ANGL)=380.241 | | E(DIHE)=1743.371 E(IMPR)=99.611 E(VDW )=1045.556 E(ELEC)=-18639.462 | | E(HARM)=0.000 E(CDIH)=0.973 E(NOE )=3.636 | ------------------------------------------------------------------------------- NBONDS: found 671184 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14539.479 E(kin)=441.053 temperature=27.929 | | Etotal =-14980.532 grad(E)=12.972 E(BOND)=708.029 E(ANGL)=269.593 | | E(DIHE)=1741.371 E(IMPR)=81.553 E(VDW )=1040.471 E(ELEC)=-18825.025 | | E(HARM)=0.000 E(CDIH)=0.486 E(NOE )=2.990 | ------------------------------------------------------------------------------- NBONDS: found 672468 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14627.032 E(kin)=393.803 temperature=24.937 | | Etotal =-15020.835 grad(E)=14.075 E(BOND)=709.950 E(ANGL)=278.745 | | E(DIHE)=1742.286 E(IMPR)=80.650 E(VDW )=1125.306 E(ELEC)=-18960.065 | | E(HARM)=0.000 E(CDIH)=0.269 E(NOE )=2.024 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.86130 -27.47478 23.68601 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= 15894 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15020.835 grad(E)=14.075 E(BOND)=709.950 E(ANGL)=278.745 | | E(DIHE)=1742.286 E(IMPR)=80.650 E(VDW )=1125.306 E(ELEC)=-18960.065 | | E(HARM)=0.000 E(CDIH)=0.269 E(NOE )=2.024 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15034.621 grad(E)=13.499 E(BOND)=704.529 E(ANGL)=271.656 | | E(DIHE)=1742.291 E(IMPR)=79.344 E(VDW )=1125.245 E(ELEC)=-18959.977 | | E(HARM)=0.000 E(CDIH)=0.267 E(NOE )=2.024 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15132.679 grad(E)=8.714 E(BOND)=664.356 E(ANGL)=221.719 | | E(DIHE)=1742.400 E(IMPR)=70.998 E(VDW )=1124.766 E(ELEC)=-18959.186 | | E(HARM)=0.000 E(CDIH)=0.250 E(NOE )=2.019 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15192.149 grad(E)=6.519 E(BOND)=632.386 E(ANGL)=193.708 | | E(DIHE)=1742.811 E(IMPR)=70.383 E(VDW )=1124.236 E(ELEC)=-18957.923 | | E(HARM)=0.000 E(CDIH)=0.236 E(NOE )=2.014 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-15229.815 grad(E)=6.198 E(BOND)=605.710 E(ANGL)=181.267 | | E(DIHE)=1742.894 E(IMPR)=71.297 E(VDW )=1123.292 E(ELEC)=-18956.553 | | E(HARM)=0.000 E(CDIH)=0.251 E(NOE )=2.027 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15229.839 grad(E)=6.356 E(BOND)=605.196 E(ANGL)=181.126 | | E(DIHE)=1742.897 E(IMPR)=71.910 E(VDW )=1123.270 E(ELEC)=-18956.517 | | E(HARM)=0.000 E(CDIH)=0.251 E(NOE )=2.027 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-15263.459 grad(E)=4.065 E(BOND)=582.888 E(ANGL)=176.565 | | E(DIHE)=1742.931 E(IMPR)=64.353 E(VDW )=1122.114 E(ELEC)=-18954.628 | | E(HARM)=0.000 E(CDIH)=0.262 E(NOE )=2.056 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-15263.590 grad(E)=3.809 E(BOND)=583.510 E(ANGL)=176.273 | | E(DIHE)=1742.926 E(IMPR)=63.955 E(VDW )=1122.170 E(ELEC)=-18954.739 | | E(HARM)=0.000 E(CDIH)=0.261 E(NOE )=2.054 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-15280.820 grad(E)=2.276 E(BOND)=573.221 E(ANGL)=170.751 | | E(DIHE)=1742.681 E(IMPR)=62.666 E(VDW )=1121.252 E(ELEC)=-18953.691 | | E(HARM)=0.000 E(CDIH)=0.227 E(NOE )=2.073 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-15284.550 grad(E)=2.787 E(BOND)=569.580 E(ANGL)=169.982 | | E(DIHE)=1742.518 E(IMPR)=63.362 E(VDW )=1120.642 E(ELEC)=-18952.928 | | E(HARM)=0.000 E(CDIH)=0.207 E(NOE )=2.088 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15293.496 grad(E)=3.047 E(BOND)=564.829 E(ANGL)=166.237 | | E(DIHE)=1742.649 E(IMPR)=64.055 E(VDW )=1119.002 E(ELEC)=-18952.573 | | E(HARM)=0.000 E(CDIH)=0.198 E(NOE )=2.108 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-15293.880 grad(E)=2.489 E(BOND)=565.113 E(ANGL)=166.343 | | E(DIHE)=1742.624 E(IMPR)=63.102 E(VDW )=1119.267 E(ELEC)=-18952.633 | | E(HARM)=0.000 E(CDIH)=0.199 E(NOE )=2.104 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-15298.033 grad(E)=3.120 E(BOND)=563.244 E(ANGL)=165.458 | | E(DIHE)=1742.640 E(IMPR)=63.750 E(VDW )=1117.527 E(ELEC)=-18952.979 | | E(HARM)=0.000 E(CDIH)=0.215 E(NOE )=2.113 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-15299.040 grad(E)=2.025 E(BOND)=563.408 E(ANGL)=165.215 | | E(DIHE)=1742.634 E(IMPR)=62.210 E(VDW )=1118.047 E(ELEC)=-18952.874 | | E(HARM)=0.000 E(CDIH)=0.210 E(NOE )=2.110 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-15303.755 grad(E)=1.744 E(BOND)=561.632 E(ANGL)=164.398 | | E(DIHE)=1742.598 E(IMPR)=61.737 E(VDW )=1116.774 E(ELEC)=-18953.222 | | E(HARM)=0.000 E(CDIH)=0.218 E(NOE )=2.109 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15304.552 grad(E)=2.525 E(BOND)=560.997 E(ANGL)=164.419 | | E(DIHE)=1742.579 E(IMPR)=62.539 E(VDW )=1116.014 E(ELEC)=-18953.434 | | E(HARM)=0.000 E(CDIH)=0.224 E(NOE )=2.108 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-15310.281 grad(E)=2.348 E(BOND)=559.480 E(ANGL)=164.373 | | E(DIHE)=1742.535 E(IMPR)=61.924 E(VDW )=1113.551 E(ELEC)=-18954.472 | | E(HARM)=0.000 E(CDIH)=0.225 E(NOE )=2.103 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15310.290 grad(E)=2.442 E(BOND)=559.463 E(ANGL)=164.410 | | E(DIHE)=1742.534 E(IMPR)=62.037 E(VDW )=1113.453 E(ELEC)=-18954.514 | | E(HARM)=0.000 E(CDIH)=0.225 E(NOE )=2.103 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-15317.344 grad(E)=1.544 E(BOND)=558.871 E(ANGL)=163.811 | | E(DIHE)=1742.494 E(IMPR)=60.961 E(VDW )=1110.677 E(ELEC)=-18956.466 | | E(HARM)=0.000 E(CDIH)=0.214 E(NOE )=2.094 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-15318.115 grad(E)=1.952 E(BOND)=559.364 E(ANGL)=164.250 | | E(DIHE)=1742.483 E(IMPR)=61.379 E(VDW )=1109.462 E(ELEC)=-18957.353 | | E(HARM)=0.000 E(CDIH)=0.210 E(NOE )=2.090 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-15324.149 grad(E)=1.725 E(BOND)=560.185 E(ANGL)=163.757 | | E(DIHE)=1742.446 E(IMPR)=60.746 E(VDW )=1106.677 E(ELEC)=-18960.246 | | E(HARM)=0.000 E(CDIH)=0.207 E(NOE )=2.080 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15324.417 grad(E)=2.113 E(BOND)=560.747 E(ANGL)=164.062 | | E(DIHE)=1742.440 E(IMPR)=61.062 E(VDW )=1105.981 E(ELEC)=-18960.994 | | E(HARM)=0.000 E(CDIH)=0.207 E(NOE )=2.077 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-15330.713 grad(E)=2.867 E(BOND)=561.678 E(ANGL)=163.975 | | E(DIHE)=1742.378 E(IMPR)=62.049 E(VDW )=1102.383 E(ELEC)=-18965.443 | | E(HARM)=0.000 E(CDIH)=0.200 E(NOE )=2.067 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15330.713 grad(E)=2.864 E(BOND)=561.675 E(ANGL)=163.974 | | E(DIHE)=1742.378 E(IMPR)=62.043 E(VDW )=1102.387 E(ELEC)=-18965.437 | | E(HARM)=0.000 E(CDIH)=0.200 E(NOE )=2.067 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-15338.690 grad(E)=2.009 E(BOND)=562.627 E(ANGL)=164.492 | | E(DIHE)=1742.276 E(IMPR)=60.941 E(VDW )=1099.055 E(ELEC)=-18970.334 | | E(HARM)=0.000 E(CDIH)=0.189 E(NOE )=2.065 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-15339.303 grad(E)=2.534 E(BOND)=563.439 E(ANGL)=165.242 | | E(DIHE)=1742.242 E(IMPR)=61.705 E(VDW )=1097.925 E(ELEC)=-18972.107 | | E(HARM)=0.000 E(CDIH)=0.185 E(NOE )=2.065 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-15348.634 grad(E)=1.732 E(BOND)=563.484 E(ANGL)=164.760 | | E(DIHE)=1742.167 E(IMPR)=61.258 E(VDW )=1094.875 E(ELEC)=-18977.432 | | E(HARM)=0.000 E(CDIH)=0.178 E(NOE )=2.076 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-15350.280 grad(E)=2.328 E(BOND)=564.804 E(ANGL)=165.902 | | E(DIHE)=1742.128 E(IMPR)=62.232 E(VDW )=1093.161 E(ELEC)=-18980.767 | | E(HARM)=0.000 E(CDIH)=0.174 E(NOE )=2.086 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15357.109 grad(E)=2.842 E(BOND)=566.616 E(ANGL)=165.595 | | E(DIHE)=1741.700 E(IMPR)=63.389 E(VDW )=1090.225 E(ELEC)=-18986.968 | | E(HARM)=0.000 E(CDIH)=0.218 E(NOE )=2.115 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-15357.614 grad(E)=2.199 E(BOND)=565.721 E(ANGL)=165.170 | | E(DIHE)=1741.784 E(IMPR)=62.315 E(VDW )=1090.767 E(ELEC)=-18985.687 | | E(HARM)=0.000 E(CDIH)=0.209 E(NOE )=2.108 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-15360.627 grad(E)=2.944 E(BOND)=567.285 E(ANGL)=165.386 | | E(DIHE)=1741.806 E(IMPR)=63.200 E(VDW )=1088.937 E(ELEC)=-18989.607 | | E(HARM)=0.000 E(CDIH)=0.244 E(NOE )=2.123 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-15361.864 grad(E)=1.750 E(BOND)=566.320 E(ANGL)=164.856 | | E(DIHE)=1741.796 E(IMPR)=61.528 E(VDW )=1089.528 E(ELEC)=-18988.240 | | E(HARM)=0.000 E(CDIH)=0.231 E(NOE )=2.117 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-15365.157 grad(E)=1.419 E(BOND)=566.120 E(ANGL)=164.350 | | E(DIHE)=1741.725 E(IMPR)=61.059 E(VDW )=1088.683 E(ELEC)=-18989.441 | | E(HARM)=0.000 E(CDIH)=0.231 E(NOE )=2.117 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-15365.330 grad(E)=1.757 E(BOND)=566.224 E(ANGL)=164.415 | | E(DIHE)=1741.707 E(IMPR)=61.307 E(VDW )=1088.455 E(ELEC)=-18989.786 | | E(HARM)=0.000 E(CDIH)=0.230 E(NOE )=2.117 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-15368.019 grad(E)=2.401 E(BOND)=565.836 E(ANGL)=164.108 | | E(DIHE)=1741.582 E(IMPR)=61.829 E(VDW )=1087.383 E(ELEC)=-18991.092 | | E(HARM)=0.000 E(CDIH)=0.219 E(NOE )=2.116 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15368.161 grad(E)=1.934 E(BOND)=565.820 E(ANGL)=164.063 | | E(DIHE)=1741.604 E(IMPR)=61.300 E(VDW )=1087.569 E(ELEC)=-18990.854 | | E(HARM)=0.000 E(CDIH)=0.221 E(NOE )=2.116 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-15372.272 grad(E)=1.307 E(BOND)=565.144 E(ANGL)=163.559 | | E(DIHE)=1741.567 E(IMPR)=60.422 E(VDW )=1086.729 E(ELEC)=-18992.026 | | E(HARM)=0.000 E(CDIH)=0.214 E(NOE )=2.118 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-15373.329 grad(E)=1.773 E(BOND)=565.196 E(ANGL)=163.886 | | E(DIHE)=1741.543 E(IMPR)=60.592 E(VDW )=1086.112 E(ELEC)=-18992.987 | | E(HARM)=0.000 E(CDIH)=0.209 E(NOE )=2.120 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-15378.578 grad(E)=1.395 E(BOND)=564.139 E(ANGL)=163.356 | | E(DIHE)=1741.381 E(IMPR)=60.453 E(VDW )=1085.138 E(ELEC)=-18995.395 | | E(HARM)=0.000 E(CDIH)=0.218 E(NOE )=2.132 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-15378.816 grad(E)=1.700 E(BOND)=564.214 E(ANGL)=163.661 | | E(DIHE)=1741.344 E(IMPR)=60.713 E(VDW )=1084.923 E(ELEC)=-18996.027 | | E(HARM)=0.000 E(CDIH)=0.221 E(NOE )=2.136 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-15379.554 grad(E)=3.631 E(BOND)=563.755 E(ANGL)=164.274 | | E(DIHE)=1741.069 E(IMPR)=63.919 E(VDW )=1084.312 E(ELEC)=-18999.249 | | E(HARM)=0.000 E(CDIH)=0.220 E(NOE )=2.147 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-15381.537 grad(E)=1.796 E(BOND)=563.627 E(ANGL)=163.599 | | E(DIHE)=1741.192 E(IMPR)=60.901 E(VDW )=1084.551 E(ELEC)=-18997.768 | | E(HARM)=0.000 E(CDIH)=0.220 E(NOE )=2.141 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-15384.812 grad(E)=1.180 E(BOND)=563.060 E(ANGL)=163.442 | | E(DIHE)=1741.032 E(IMPR)=60.470 E(VDW )=1084.397 E(ELEC)=-18999.572 | | E(HARM)=0.000 E(CDIH)=0.214 E(NOE )=2.145 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15384.955 grad(E)=1.409 E(BOND)=563.085 E(ANGL)=163.618 | | E(DIHE)=1740.993 E(IMPR)=60.649 E(VDW )=1084.373 E(ELEC)=-19000.033 | | E(HARM)=0.000 E(CDIH)=0.213 E(NOE )=2.146 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-15388.024 grad(E)=1.061 E(BOND)=562.261 E(ANGL)=162.770 | | E(DIHE)=1740.855 E(IMPR)=60.583 E(VDW )=1084.480 E(ELEC)=-19001.339 | | E(HARM)=0.000 E(CDIH)=0.214 E(NOE )=2.152 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-15388.840 grad(E)=1.555 E(BOND)=562.091 E(ANGL)=162.754 | | E(DIHE)=1740.744 E(IMPR)=61.014 E(VDW )=1084.622 E(ELEC)=-19002.438 | | E(HARM)=0.000 E(CDIH)=0.215 E(NOE )=2.158 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-15392.077 grad(E)=2.114 E(BOND)=561.609 E(ANGL)=161.670 | | E(DIHE)=1740.537 E(IMPR)=61.914 E(VDW )=1085.243 E(ELEC)=-19005.456 | | E(HARM)=0.000 E(CDIH)=0.224 E(NOE )=2.183 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-15392.169 grad(E)=1.798 E(BOND)=561.572 E(ANGL)=161.700 | | E(DIHE)=1740.566 E(IMPR)=61.479 E(VDW )=1085.140 E(ELEC)=-19005.027 | | E(HARM)=0.000 E(CDIH)=0.222 E(NOE )=2.179 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-15395.797 grad(E)=1.367 E(BOND)=561.823 E(ANGL)=161.172 | | E(DIHE)=1740.331 E(IMPR)=60.795 E(VDW )=1085.894 E(ELEC)=-19008.245 | | E(HARM)=0.000 E(CDIH)=0.230 E(NOE )=2.204 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-15395.826 grad(E)=1.491 E(BOND)=561.924 E(ANGL)=161.211 | | E(DIHE)=1740.309 E(IMPR)=60.876 E(VDW )=1085.977 E(ELEC)=-19008.559 | | E(HARM)=0.000 E(CDIH)=0.230 E(NOE )=2.206 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-15398.908 grad(E)=1.255 E(BOND)=562.498 E(ANGL)=160.734 | | E(DIHE)=1740.221 E(IMPR)=60.664 E(VDW )=1086.758 E(ELEC)=-19012.232 | | E(HARM)=0.000 E(CDIH)=0.231 E(NOE )=2.219 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-15399.074 grad(E)=1.563 E(BOND)=562.857 E(ANGL)=160.852 | | E(DIHE)=1740.198 E(IMPR)=60.860 E(VDW )=1087.006 E(ELEC)=-19013.302 | | E(HARM)=0.000 E(CDIH)=0.231 E(NOE )=2.222 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-15399.940 grad(E)=2.916 E(BOND)=564.745 E(ANGL)=161.324 | | E(DIHE)=1740.177 E(IMPR)=62.328 E(VDW )=1088.185 E(ELEC)=-19019.156 | | E(HARM)=0.000 E(CDIH)=0.225 E(NOE )=2.232 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-15400.948 grad(E)=1.548 E(BOND)=563.781 E(ANGL)=160.930 | | E(DIHE)=1740.184 E(IMPR)=60.720 E(VDW )=1087.664 E(ELEC)=-19016.683 | | E(HARM)=0.000 E(CDIH)=0.227 E(NOE )=2.227 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-15403.599 grad(E)=1.056 E(BOND)=564.678 E(ANGL)=160.903 | | E(DIHE)=1740.158 E(IMPR)=60.141 E(VDW )=1088.310 E(ELEC)=-19020.240 | | E(HARM)=0.000 E(CDIH)=0.221 E(NOE )=2.229 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-15404.240 grad(E)=1.442 E(BOND)=565.799 E(ANGL)=161.377 | | E(DIHE)=1740.141 E(IMPR)=60.173 E(VDW )=1088.864 E(ELEC)=-19023.042 | | E(HARM)=0.000 E(CDIH)=0.217 E(NOE )=2.232 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-15407.445 grad(E)=1.508 E(BOND)=566.941 E(ANGL)=160.808 | | E(DIHE)=1740.026 E(IMPR)=60.114 E(VDW )=1089.989 E(ELEC)=-19027.776 | | E(HARM)=0.000 E(CDIH)=0.215 E(NOE )=2.238 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15407.492 grad(E)=1.703 E(BOND)=567.195 E(ANGL)=160.843 | | E(DIHE)=1740.011 E(IMPR)=60.273 E(VDW )=1090.156 E(ELEC)=-19028.423 | | E(HARM)=0.000 E(CDIH)=0.215 E(NOE )=2.239 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-15409.259 grad(E)=2.103 E(BOND)=568.941 E(ANGL)=160.636 | | E(DIHE)=1740.003 E(IMPR)=60.495 E(VDW )=1091.642 E(ELEC)=-19033.444 | | E(HARM)=0.000 E(CDIH)=0.221 E(NOE )=2.246 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-15409.724 grad(E)=1.342 E(BOND)=568.214 E(ANGL)=160.504 | | E(DIHE)=1740.004 E(IMPR)=59.811 E(VDW )=1091.153 E(ELEC)=-19031.874 | | E(HARM)=0.000 E(CDIH)=0.219 E(NOE )=2.244 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-15411.787 grad(E)=0.890 E(BOND)=568.330 E(ANGL)=159.975 | | E(DIHE)=1739.968 E(IMPR)=59.543 E(VDW )=1091.791 E(ELEC)=-19033.864 | | E(HARM)=0.000 E(CDIH)=0.224 E(NOE )=2.245 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-15412.424 grad(E)=1.179 E(BOND)=568.841 E(ANGL)=159.942 | | E(DIHE)=1739.939 E(IMPR)=59.685 E(VDW )=1092.431 E(ELEC)=-19035.737 | | E(HARM)=0.000 E(CDIH)=0.229 E(NOE )=2.246 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-15414.559 grad(E)=1.331 E(BOND)=568.809 E(ANGL)=159.732 | | E(DIHE)=1739.799 E(IMPR)=59.903 E(VDW )=1093.586 E(ELEC)=-19038.859 | | E(HARM)=0.000 E(CDIH)=0.229 E(NOE )=2.244 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-15414.560 grad(E)=1.366 E(BOND)=568.820 E(ANGL)=159.740 | | E(DIHE)=1739.795 E(IMPR)=59.936 E(VDW )=1093.618 E(ELEC)=-19038.941 | | E(HARM)=0.000 E(CDIH)=0.229 E(NOE )=2.244 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-15416.585 grad(E)=1.366 E(BOND)=568.643 E(ANGL)=160.001 | | E(DIHE)=1739.812 E(IMPR)=59.824 E(VDW )=1094.912 E(ELEC)=-19042.250 | | E(HARM)=0.000 E(CDIH)=0.234 E(NOE )=2.239 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-15416.590 grad(E)=1.297 E(BOND)=568.632 E(ANGL)=159.965 | | E(DIHE)=1739.811 E(IMPR)=59.769 E(VDW )=1094.846 E(ELEC)=-19042.086 | | E(HARM)=0.000 E(CDIH)=0.233 E(NOE )=2.240 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-15418.897 grad(E)=1.054 E(BOND)=568.076 E(ANGL)=159.800 | | E(DIHE)=1739.725 E(IMPR)=59.620 E(VDW )=1096.013 E(ELEC)=-19044.610 | | E(HARM)=0.000 E(CDIH)=0.245 E(NOE )=2.235 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-15419.064 grad(E)=1.351 E(BOND)=568.034 E(ANGL)=159.917 | | E(DIHE)=1739.697 E(IMPR)=59.858 E(VDW )=1096.443 E(ELEC)=-19045.496 | | E(HARM)=0.000 E(CDIH)=0.250 E(NOE )=2.234 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-15420.971 grad(E)=1.719 E(BOND)=567.191 E(ANGL)=159.976 | | E(DIHE)=1739.595 E(IMPR)=60.028 E(VDW )=1098.095 E(ELEC)=-19048.348 | | E(HARM)=0.000 E(CDIH)=0.263 E(NOE )=2.231 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15421.077 grad(E)=1.375 E(BOND)=567.263 E(ANGL)=159.862 | | E(DIHE)=1739.613 E(IMPR)=59.737 E(VDW )=1097.775 E(ELEC)=-19047.818 | | E(HARM)=0.000 E(CDIH)=0.260 E(NOE )=2.231 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-15422.801 grad(E)=1.336 E(BOND)=566.098 E(ANGL)=159.915 | | E(DIHE)=1739.663 E(IMPR)=59.639 E(VDW )=1099.122 E(ELEC)=-19049.728 | | E(HARM)=0.000 E(CDIH)=0.259 E(NOE )=2.230 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-15422.837 grad(E)=1.156 E(BOND)=566.200 E(ANGL)=159.854 | | E(DIHE)=1739.656 E(IMPR)=59.505 E(VDW )=1098.948 E(ELEC)=-19049.490 | | E(HARM)=0.000 E(CDIH)=0.259 E(NOE )=2.230 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-15424.507 grad(E)=0.791 E(BOND)=565.144 E(ANGL)=159.749 | | E(DIHE)=1739.660 E(IMPR)=59.200 E(VDW )=1099.741 E(ELEC)=-19050.478 | | E(HARM)=0.000 E(CDIH)=0.251 E(NOE )=2.227 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-15424.730 grad(E)=1.041 E(BOND)=564.772 E(ANGL)=159.913 | | E(DIHE)=1739.663 E(IMPR)=59.273 E(VDW )=1100.170 E(ELEC)=-19050.993 | | E(HARM)=0.000 E(CDIH)=0.247 E(NOE )=2.225 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-15425.897 grad(E)=1.662 E(BOND)=564.060 E(ANGL)=159.812 | | E(DIHE)=1739.645 E(IMPR)=59.579 E(VDW )=1101.134 E(ELEC)=-19052.589 | | E(HARM)=0.000 E(CDIH)=0.249 E(NOE )=2.214 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-15425.967 grad(E)=1.326 E(BOND)=564.149 E(ANGL)=159.776 | | E(DIHE)=1739.648 E(IMPR)=59.334 E(VDW )=1100.943 E(ELEC)=-19052.282 | | E(HARM)=0.000 E(CDIH)=0.249 E(NOE )=2.216 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-15427.419 grad(E)=0.833 E(BOND)=563.989 E(ANGL)=159.788 | | E(DIHE)=1739.615 E(IMPR)=58.911 E(VDW )=1101.700 E(ELEC)=-19053.883 | | E(HARM)=0.000 E(CDIH)=0.256 E(NOE )=2.205 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-15427.464 grad(E)=0.969 E(BOND)=564.013 E(ANGL)=159.858 | | E(DIHE)=1739.608 E(IMPR)=58.951 E(VDW )=1101.864 E(ELEC)=-19054.218 | | E(HARM)=0.000 E(CDIH)=0.258 E(NOE )=2.203 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-15428.707 grad(E)=0.698 E(BOND)=564.056 E(ANGL)=159.748 | | E(DIHE)=1739.560 E(IMPR)=58.877 E(VDW )=1102.291 E(ELEC)=-19055.699 | | E(HARM)=0.000 E(CDIH)=0.265 E(NOE )=2.196 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-15429.264 grad(E)=0.999 E(BOND)=564.416 E(ANGL)=159.982 | | E(DIHE)=1739.504 E(IMPR)=59.073 E(VDW )=1102.855 E(ELEC)=-19057.556 | | E(HARM)=0.000 E(CDIH)=0.275 E(NOE )=2.187 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-15430.665 grad(E)=1.428 E(BOND)=565.211 E(ANGL)=160.207 | | E(DIHE)=1739.468 E(IMPR)=59.524 E(VDW )=1103.850 E(ELEC)=-19061.373 | | E(HARM)=0.000 E(CDIH)=0.277 E(NOE )=2.170 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-15430.737 grad(E)=1.155 E(BOND)=565.001 E(ANGL)=160.087 | | E(DIHE)=1739.474 E(IMPR)=59.271 E(VDW )=1103.662 E(ELEC)=-19060.681 | | E(HARM)=0.000 E(CDIH)=0.277 E(NOE )=2.173 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-15432.349 grad(E)=1.021 E(BOND)=565.824 E(ANGL)=159.912 | | E(DIHE)=1739.340 E(IMPR)=59.337 E(VDW )=1104.486 E(ELEC)=-19063.684 | | E(HARM)=0.000 E(CDIH)=0.275 E(NOE )=2.160 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-15432.364 grad(E)=1.121 E(BOND)=565.939 E(ANGL)=159.930 | | E(DIHE)=1739.327 E(IMPR)=59.426 E(VDW )=1104.576 E(ELEC)=-19063.997 | | E(HARM)=0.000 E(CDIH)=0.275 E(NOE )=2.159 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-15434.102 grad(E)=0.865 E(BOND)=566.780 E(ANGL)=159.287 | | E(DIHE)=1739.198 E(IMPR)=59.448 E(VDW )=1105.451 E(ELEC)=-19066.690 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=2.150 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15434.134 grad(E)=0.984 E(BOND)=566.969 E(ANGL)=159.265 | | E(DIHE)=1739.180 E(IMPR)=59.542 E(VDW )=1105.594 E(ELEC)=-19067.107 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=2.148 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-15435.670 grad(E)=1.043 E(BOND)=567.196 E(ANGL)=159.044 | | E(DIHE)=1739.133 E(IMPR)=59.534 E(VDW )=1106.331 E(ELEC)=-19069.324 | | E(HARM)=0.000 E(CDIH)=0.271 E(NOE )=2.144 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-15435.695 grad(E)=1.185 E(BOND)=567.281 E(ANGL)=159.070 | | E(DIHE)=1739.127 E(IMPR)=59.615 E(VDW )=1106.443 E(ELEC)=-19069.645 | | E(HARM)=0.000 E(CDIH)=0.271 E(NOE )=2.143 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-15436.506 grad(E)=1.572 E(BOND)=567.717 E(ANGL)=159.372 | | E(DIHE)=1739.084 E(IMPR)=59.798 E(VDW )=1107.274 E(ELEC)=-19072.158 | | E(HARM)=0.000 E(CDIH)=0.267 E(NOE )=2.140 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-15436.750 grad(E)=0.990 E(BOND)=567.503 E(ANGL)=159.190 | | E(DIHE)=1739.098 E(IMPR)=59.399 E(VDW )=1106.994 E(ELEC)=-19071.342 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=2.141 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-15437.896 grad(E)=0.719 E(BOND)=567.556 E(ANGL)=158.958 | | E(DIHE)=1739.077 E(IMPR)=59.327 E(VDW )=1107.359 E(ELEC)=-19072.581 | | E(HARM)=0.000 E(CDIH)=0.269 E(NOE )=2.139 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-15438.424 grad(E)=1.040 E(BOND)=567.894 E(ANGL)=158.996 | | E(DIHE)=1739.059 E(IMPR)=59.530 E(VDW )=1107.855 E(ELEC)=-19074.165 | | E(HARM)=0.000 E(CDIH)=0.270 E(NOE )=2.136 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-15439.156 grad(E)=1.916 E(BOND)=568.380 E(ANGL)=158.930 | | E(DIHE)=1738.997 E(IMPR)=60.359 E(VDW )=1108.726 E(ELEC)=-19076.955 | | E(HARM)=0.000 E(CDIH)=0.278 E(NOE )=2.129 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-15439.495 grad(E)=1.167 E(BOND)=568.111 E(ANGL)=158.841 | | E(DIHE)=1739.018 E(IMPR)=59.678 E(VDW )=1108.400 E(ELEC)=-19075.950 | | E(HARM)=0.000 E(CDIH)=0.275 E(NOE )=2.132 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-15440.729 grad(E)=0.859 E(BOND)=568.162 E(ANGL)=158.944 | | E(DIHE)=1738.959 E(IMPR)=59.456 E(VDW )=1108.956 E(ELEC)=-19077.612 | | E(HARM)=0.000 E(CDIH)=0.278 E(NOE )=2.128 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-15440.759 grad(E)=0.991 E(BOND)=568.212 E(ANGL)=159.014 | | E(DIHE)=1738.949 E(IMPR)=59.510 E(VDW )=1109.061 E(ELEC)=-19077.911 | | E(HARM)=0.000 E(CDIH)=0.279 E(NOE )=2.128 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-15442.079 grad(E)=0.674 E(BOND)=567.733 E(ANGL)=159.037 | | E(DIHE)=1738.898 E(IMPR)=59.313 E(VDW )=1109.572 E(ELEC)=-19079.039 | | E(HARM)=0.000 E(CDIH)=0.276 E(NOE )=2.130 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-15442.415 grad(E)=0.919 E(BOND)=567.564 E(ANGL)=159.320 | | E(DIHE)=1738.862 E(IMPR)=59.378 E(VDW )=1110.017 E(ELEC)=-19079.962 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=2.132 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-15443.238 grad(E)=1.593 E(BOND)=566.662 E(ANGL)=159.259 | | E(DIHE)=1738.885 E(IMPR)=59.693 E(VDW )=1110.855 E(ELEC)=-19081.003 | | E(HARM)=0.000 E(CDIH)=0.266 E(NOE )=2.145 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-15443.416 grad(E)=1.087 E(BOND)=566.861 E(ANGL)=159.196 | | E(DIHE)=1738.877 E(IMPR)=59.337 E(VDW )=1110.597 E(ELEC)=-19080.695 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=2.141 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-15444.687 grad(E)=0.753 E(BOND)=566.159 E(ANGL)=158.936 | | E(DIHE)=1738.783 E(IMPR)=59.155 E(VDW )=1111.221 E(ELEC)=-19081.360 | | E(HARM)=0.000 E(CDIH)=0.264 E(NOE )=2.155 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-15444.787 grad(E)=0.950 E(BOND)=565.989 E(ANGL)=158.938 | | E(DIHE)=1738.749 E(IMPR)=59.257 E(VDW )=1111.463 E(ELEC)=-19081.606 | | E(HARM)=0.000 E(CDIH)=0.263 E(NOE )=2.160 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-15445.938 grad(E)=0.865 E(BOND)=565.560 E(ANGL)=158.736 | | E(DIHE)=1738.655 E(IMPR)=59.352 E(VDW )=1112.200 E(ELEC)=-19082.890 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=2.181 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-15445.950 grad(E)=0.955 E(BOND)=565.539 E(ANGL)=158.748 | | E(DIHE)=1738.645 E(IMPR)=59.416 E(VDW )=1112.285 E(ELEC)=-19083.033 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=2.184 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-15446.828 grad(E)=1.162 E(BOND)=565.441 E(ANGL)=158.894 | | E(DIHE)=1738.646 E(IMPR)=59.606 E(VDW )=1113.100 E(ELEC)=-19085.001 | | E(HARM)=0.000 E(CDIH)=0.277 E(NOE )=2.209 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15446.884 grad(E)=0.915 E(BOND)=565.421 E(ANGL)=158.819 | | E(DIHE)=1738.645 E(IMPR)=59.431 E(VDW )=1112.935 E(ELEC)=-19084.615 | | E(HARM)=0.000 E(CDIH)=0.276 E(NOE )=2.204 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-15447.988 grad(E)=0.624 E(BOND)=565.518 E(ANGL)=158.901 | | E(DIHE)=1738.588 E(IMPR)=59.319 E(VDW )=1113.543 E(ELEC)=-19086.357 | | E(HARM)=0.000 E(CDIH)=0.281 E(NOE )=2.219 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-15448.089 grad(E)=0.794 E(BOND)=565.658 E(ANGL)=159.061 | | E(DIHE)=1738.566 E(IMPR)=59.384 E(VDW )=1113.802 E(ELEC)=-19087.070 | | E(HARM)=0.000 E(CDIH)=0.284 E(NOE )=2.226 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15449.317 grad(E)=0.781 E(BOND)=565.872 E(ANGL)=158.897 | | E(DIHE)=1738.586 E(IMPR)=59.198 E(VDW )=1114.548 E(ELEC)=-19088.935 | | E(HARM)=0.000 E(CDIH)=0.281 E(NOE )=2.236 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-15449.487 grad(E)=1.121 E(BOND)=566.124 E(ANGL)=158.983 | | E(DIHE)=1738.599 E(IMPR)=59.257 E(VDW )=1114.965 E(ELEC)=-19089.936 | | E(HARM)=0.000 E(CDIH)=0.280 E(NOE )=2.241 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-15450.318 grad(E)=1.575 E(BOND)=566.808 E(ANGL)=158.994 | | E(DIHE)=1738.580 E(IMPR)=59.345 E(VDW )=1116.209 E(ELEC)=-19092.786 | | E(HARM)=0.000 E(CDIH)=0.284 E(NOE )=2.250 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-15450.482 grad(E)=1.072 E(BOND)=566.554 E(ANGL)=158.932 | | E(DIHE)=1738.585 E(IMPR)=59.041 E(VDW )=1115.840 E(ELEC)=-19091.963 | | E(HARM)=0.000 E(CDIH)=0.283 E(NOE )=2.247 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-15451.646 grad(E)=0.654 E(BOND)=566.912 E(ANGL)=158.767 | | E(DIHE)=1738.513 E(IMPR)=58.811 E(VDW )=1116.672 E(ELEC)=-19093.861 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=2.248 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15451.746 grad(E)=0.807 E(BOND)=567.151 E(ANGL)=158.832 | | E(DIHE)=1738.486 E(IMPR)=58.837 E(VDW )=1117.009 E(ELEC)=-19094.606 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=2.249 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-15452.633 grad(E)=0.821 E(BOND)=567.364 E(ANGL)=158.708 | | E(DIHE)=1738.469 E(IMPR)=58.827 E(VDW )=1117.705 E(ELEC)=-19096.249 | | E(HARM)=0.000 E(CDIH)=0.299 E(NOE )=2.245 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-15452.686 grad(E)=1.046 E(BOND)=567.474 E(ANGL)=158.723 | | E(DIHE)=1738.464 E(IMPR)=58.943 E(VDW )=1117.926 E(ELEC)=-19096.760 | | E(HARM)=0.000 E(CDIH)=0.300 E(NOE )=2.244 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-15453.605 grad(E)=0.877 E(BOND)=567.990 E(ANGL)=158.745 | | E(DIHE)=1738.407 E(IMPR)=58.821 E(VDW )=1118.915 E(ELEC)=-19099.024 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=2.238 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-15453.606 grad(E)=0.858 E(BOND)=567.975 E(ANGL)=158.740 | | E(DIHE)=1738.408 E(IMPR)=58.813 E(VDW )=1118.894 E(ELEC)=-19098.977 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=2.238 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-15454.503 grad(E)=0.583 E(BOND)=568.301 E(ANGL)=158.584 | | E(DIHE)=1738.319 E(IMPR)=58.767 E(VDW )=1119.642 E(ELEC)=-19100.657 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=2.237 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-15454.731 grad(E)=0.794 E(BOND)=568.709 E(ANGL)=158.624 | | E(DIHE)=1738.249 E(IMPR)=58.911 E(VDW )=1120.268 E(ELEC)=-19102.031 | | E(HARM)=0.000 E(CDIH)=0.304 E(NOE )=2.235 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-15455.830 grad(E)=0.811 E(BOND)=569.109 E(ANGL)=158.793 | | E(DIHE)=1738.289 E(IMPR)=58.888 E(VDW )=1121.482 E(ELEC)=-19104.934 | | E(HARM)=0.000 E(CDIH)=0.304 E(NOE )=2.239 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15455.853 grad(E)=0.935 E(BOND)=569.215 E(ANGL)=158.867 | | E(DIHE)=1738.297 E(IMPR)=58.951 E(VDW )=1121.686 E(ELEC)=-19105.412 | | E(HARM)=0.000 E(CDIH)=0.304 E(NOE )=2.240 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-15456.960 grad(E)=1.010 E(BOND)=569.467 E(ANGL)=159.074 | | E(DIHE)=1738.242 E(IMPR)=58.912 E(VDW )=1123.251 E(ELEC)=-19108.460 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=2.252 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15456.961 grad(E)=0.997 E(BOND)=569.461 E(ANGL)=159.068 | | E(DIHE)=1738.243 E(IMPR)=58.905 E(VDW )=1123.231 E(ELEC)=-19108.423 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=2.251 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-15458.216 grad(E)=0.772 E(BOND)=569.396 E(ANGL)=159.041 | | E(DIHE)=1738.167 E(IMPR)=58.704 E(VDW )=1124.993 E(ELEC)=-19111.088 | | E(HARM)=0.000 E(CDIH)=0.305 E(NOE )=2.267 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-15458.238 grad(E)=0.877 E(BOND)=569.425 E(ANGL)=159.086 | | E(DIHE)=1738.156 E(IMPR)=58.750 E(VDW )=1125.267 E(ELEC)=-19111.497 | | E(HARM)=0.000 E(CDIH)=0.305 E(NOE )=2.269 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15459.418 grad(E)=0.790 E(BOND)=568.895 E(ANGL)=159.043 | | E(DIHE)=1738.201 E(IMPR)=58.510 E(VDW )=1126.851 E(ELEC)=-19113.512 | | E(HARM)=0.000 E(CDIH)=0.313 E(NOE )=2.281 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-15459.465 grad(E)=0.958 E(BOND)=568.829 E(ANGL)=159.115 | | E(DIHE)=1738.213 E(IMPR)=58.538 E(VDW )=1127.242 E(ELEC)=-19114.001 | | E(HARM)=0.000 E(CDIH)=0.315 E(NOE )=2.284 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-15459.852 grad(E)=1.738 E(BOND)=568.423 E(ANGL)=159.350 | | E(DIHE)=1738.311 E(IMPR)=58.891 E(VDW )=1129.286 E(ELEC)=-19116.729 | | E(HARM)=0.000 E(CDIH)=0.322 E(NOE )=2.295 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-15460.193 grad(E)=0.955 E(BOND)=568.521 E(ANGL)=159.185 | | E(DIHE)=1738.271 E(IMPR)=58.394 E(VDW )=1128.448 E(ELEC)=-19115.621 | | E(HARM)=0.000 E(CDIH)=0.319 E(NOE )=2.290 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-15461.182 grad(E)=0.649 E(BOND)=568.343 E(ANGL)=159.205 | | E(DIHE)=1738.303 E(IMPR)=58.179 E(VDW )=1129.720 E(ELEC)=-19117.544 | | E(HARM)=0.000 E(CDIH)=0.319 E(NOE )=2.293 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-15461.334 grad(E)=0.862 E(BOND)=568.358 E(ANGL)=159.347 | | E(DIHE)=1738.323 E(IMPR)=58.213 E(VDW )=1130.463 E(ELEC)=-19118.652 | | E(HARM)=0.000 E(CDIH)=0.319 E(NOE )=2.295 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-15462.415 grad(E)=0.907 E(BOND)=568.456 E(ANGL)=159.461 | | E(DIHE)=1738.262 E(IMPR)=58.191 E(VDW )=1132.195 E(ELEC)=-19121.589 | | E(HARM)=0.000 E(CDIH)=0.312 E(NOE )=2.297 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-15462.445 grad(E)=1.071 E(BOND)=568.516 E(ANGL)=159.528 | | E(DIHE)=1738.251 E(IMPR)=58.279 E(VDW )=1132.537 E(ELEC)=-19122.162 | | E(HARM)=0.000 E(CDIH)=0.311 E(NOE )=2.298 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-15463.400 grad(E)=1.094 E(BOND)=568.825 E(ANGL)=159.906 | | E(DIHE)=1738.224 E(IMPR)=58.209 E(VDW )=1134.610 E(ELEC)=-19125.776 | | E(HARM)=0.000 E(CDIH)=0.302 E(NOE )=2.300 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-15463.419 grad(E)=0.951 E(BOND)=568.764 E(ANGL)=159.832 | | E(DIHE)=1738.227 E(IMPR)=58.135 E(VDW )=1134.353 E(ELEC)=-19125.333 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=2.300 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-15464.537 grad(E)=0.675 E(BOND)=568.793 E(ANGL)=159.858 | | E(DIHE)=1738.260 E(IMPR)=57.949 E(VDW )=1135.758 E(ELEC)=-19127.758 | | E(HARM)=0.000 E(CDIH)=0.300 E(NOE )=2.303 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-15464.831 grad(E)=0.950 E(BOND)=568.990 E(ANGL)=160.089 | | E(DIHE)=1738.291 E(IMPR)=58.037 E(VDW )=1136.957 E(ELEC)=-19129.800 | | E(HARM)=0.000 E(CDIH)=0.298 E(NOE )=2.306 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-15466.614 grad(E)=0.871 E(BOND)=569.076 E(ANGL)=159.830 | | E(DIHE)=1738.243 E(IMPR)=57.952 E(VDW )=1139.514 E(ELEC)=-19133.843 | | E(HARM)=0.000 E(CDIH)=0.299 E(NOE )=2.315 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-15466.747 grad(E)=1.132 E(BOND)=569.258 E(ANGL)=159.904 | | E(DIHE)=1738.229 E(IMPR)=58.090 E(VDW )=1140.446 E(ELEC)=-19135.292 | | E(HARM)=0.000 E(CDIH)=0.299 E(NOE )=2.319 | ------------------------------------------------------------------------------- NBONDS: found 674380 intra-atom interactions --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-15468.083 grad(E)=1.637 E(BOND)=569.798 E(ANGL)=159.571 | | E(DIHE)=1738.154 E(IMPR)=58.664 E(VDW )=1143.916 E(ELEC)=-19140.811 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=2.334 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-15468.218 grad(E)=1.229 E(BOND)=569.585 E(ANGL)=159.557 | | E(DIHE)=1738.171 E(IMPR)=58.275 E(VDW )=1143.099 E(ELEC)=-19139.530 | | E(HARM)=0.000 E(CDIH)=0.294 E(NOE )=2.331 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-15469.768 grad(E)=0.987 E(BOND)=570.136 E(ANGL)=159.356 | | E(DIHE)=1738.213 E(IMPR)=58.043 E(VDW )=1145.837 E(ELEC)=-19143.984 | | E(HARM)=0.000 E(CDIH)=0.285 E(NOE )=2.346 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-15469.772 grad(E)=1.040 E(BOND)=570.188 E(ANGL)=159.367 | | E(DIHE)=1738.216 E(IMPR)=58.069 E(VDW )=1145.995 E(ELEC)=-19144.238 | | E(HARM)=0.000 E(CDIH)=0.284 E(NOE )=2.347 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-15471.261 grad(E)=0.909 E(BOND)=570.376 E(ANGL)=159.106 | | E(DIHE)=1738.260 E(IMPR)=57.980 E(VDW )=1148.108 E(ELEC)=-19147.732 | | E(HARM)=0.000 E(CDIH)=0.277 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-15471.446 grad(E)=1.260 E(BOND)=570.608 E(ANGL)=159.132 | | E(DIHE)=1738.284 E(IMPR)=58.183 E(VDW )=1149.175 E(ELEC)=-19149.472 | | E(HARM)=0.000 E(CDIH)=0.274 E(NOE )=2.371 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-15472.839 grad(E)=1.328 E(BOND)=571.229 E(ANGL)=159.250 | | E(DIHE)=1738.348 E(IMPR)=58.154 E(VDW )=1152.375 E(ELEC)=-19154.859 | | E(HARM)=0.000 E(CDIH)=0.266 E(NOE )=2.398 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-15472.879 grad(E)=1.123 E(BOND)=571.098 E(ANGL)=159.189 | | E(DIHE)=1738.338 E(IMPR)=58.010 E(VDW )=1151.910 E(ELEC)=-19154.085 | | E(HARM)=0.000 E(CDIH)=0.267 E(NOE )=2.394 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-15474.382 grad(E)=0.900 E(BOND)=571.298 E(ANGL)=159.074 | | E(DIHE)=1738.371 E(IMPR)=57.848 E(VDW )=1154.043 E(ELEC)=-19157.689 | | E(HARM)=0.000 E(CDIH)=0.262 E(NOE )=2.412 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-15474.549 grad(E)=1.209 E(BOND)=571.532 E(ANGL)=159.181 | | E(DIHE)=1738.387 E(IMPR)=57.985 E(VDW )=1155.044 E(ELEC)=-19159.359 | | E(HARM)=0.000 E(CDIH)=0.260 E(NOE )=2.421 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-15475.370 grad(E)=1.741 E(BOND)=571.972 E(ANGL)=159.368 | | E(DIHE)=1738.361 E(IMPR)=58.268 E(VDW )=1158.148 E(ELEC)=-19164.190 | | E(HARM)=0.000 E(CDIH)=0.256 E(NOE )=2.447 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-15475.656 grad(E)=1.080 E(BOND)=571.740 E(ANGL)=159.221 | | E(DIHE)=1738.369 E(IMPR)=57.787 E(VDW )=1157.093 E(ELEC)=-19162.561 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=2.438 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-15476.976 grad(E)=0.719 E(BOND)=571.536 E(ANGL)=158.992 | | E(DIHE)=1738.317 E(IMPR)=57.584 E(VDW )=1158.663 E(ELEC)=-19164.776 | | E(HARM)=0.000 E(CDIH)=0.258 E(NOE )=2.450 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-15477.412 grad(E)=0.948 E(BOND)=571.620 E(ANGL)=159.081 | | E(DIHE)=1738.269 E(IMPR)=57.629 E(VDW )=1160.247 E(ELEC)=-19166.979 | | E(HARM)=0.000 E(CDIH)=0.259 E(NOE )=2.463 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15479.087 grad(E)=0.765 E(BOND)=570.801 E(ANGL)=158.912 | | E(DIHE)=1738.376 E(IMPR)=57.577 E(VDW )=1162.498 E(ELEC)=-19169.982 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=2.475 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-15479.187 grad(E)=0.959 E(BOND)=570.682 E(ANGL)=159.019 | | E(DIHE)=1738.411 E(IMPR)=57.673 E(VDW )=1163.210 E(ELEC)=-19170.918 | | E(HARM)=0.000 E(CDIH)=0.256 E(NOE )=2.479 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-15480.915 grad(E)=1.220 E(BOND)=570.155 E(ANGL)=159.161 | | E(DIHE)=1738.453 E(IMPR)=57.895 E(VDW )=1165.912 E(ELEC)=-19175.238 | | E(HARM)=0.000 E(CDIH)=0.253 E(NOE )=2.493 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15480.916 grad(E)=1.188 E(BOND)=570.156 E(ANGL)=159.144 | | E(DIHE)=1738.451 E(IMPR)=57.872 E(VDW )=1165.842 E(ELEC)=-19175.128 | | E(HARM)=0.000 E(CDIH)=0.253 E(NOE )=2.493 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15482.050 grad(E)=1.620 E(BOND)=570.163 E(ANGL)=159.296 | | E(DIHE)=1738.607 E(IMPR)=58.238 E(VDW )=1168.449 E(ELEC)=-19179.572 | | E(HARM)=0.000 E(CDIH)=0.262 E(NOE )=2.505 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-15482.203 grad(E)=1.167 E(BOND)=570.088 E(ANGL)=159.183 | | E(DIHE)=1738.566 E(IMPR)=57.857 E(VDW )=1167.773 E(ELEC)=-19178.433 | | E(HARM)=0.000 E(CDIH)=0.260 E(NOE )=2.502 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-15483.783 grad(E)=0.832 E(BOND)=570.031 E(ANGL)=159.043 | | E(DIHE)=1738.623 E(IMPR)=57.657 E(VDW )=1169.684 E(ELEC)=-19181.598 | | E(HARM)=0.000 E(CDIH)=0.268 E(NOE )=2.509 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-15483.912 grad(E)=1.057 E(BOND)=570.134 E(ANGL)=159.134 | | E(DIHE)=1738.647 E(IMPR)=57.768 E(VDW )=1170.417 E(ELEC)=-19182.795 | | E(HARM)=0.000 E(CDIH)=0.271 E(NOE )=2.512 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-15485.361 grad(E)=1.183 E(BOND)=569.925 E(ANGL)=159.120 | | E(DIHE)=1738.710 E(IMPR)=57.829 E(VDW )=1172.524 E(ELEC)=-19186.256 | | E(HARM)=0.000 E(CDIH)=0.265 E(NOE )=2.523 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-15485.362 grad(E)=1.222 E(BOND)=569.928 E(ANGL)=159.130 | | E(DIHE)=1738.712 E(IMPR)=57.857 E(VDW )=1172.595 E(ELEC)=-19186.372 | | E(HARM)=0.000 E(CDIH)=0.264 E(NOE )=2.523 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-15486.783 grad(E)=1.116 E(BOND)=569.956 E(ANGL)=159.214 | | E(DIHE)=1738.934 E(IMPR)=57.681 E(VDW )=1174.770 E(ELEC)=-19190.131 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=2.537 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-15486.783 grad(E)=1.094 E(BOND)=569.949 E(ANGL)=159.206 | | E(DIHE)=1738.929 E(IMPR)=57.668 E(VDW )=1174.725 E(ELEC)=-19190.056 | | E(HARM)=0.000 E(CDIH)=0.257 E(NOE )=2.537 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-15488.143 grad(E)=1.041 E(BOND)=570.196 E(ANGL)=158.915 | | E(DIHE)=1739.042 E(IMPR)=57.673 E(VDW )=1176.496 E(ELEC)=-19193.280 | | E(HARM)=0.000 E(CDIH)=0.263 E(NOE )=2.552 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-15488.196 grad(E)=1.264 E(BOND)=570.312 E(ANGL)=158.907 | | E(DIHE)=1739.070 E(IMPR)=57.823 E(VDW )=1176.927 E(ELEC)=-19194.056 | | E(HARM)=0.000 E(CDIH)=0.264 E(NOE )=2.556 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-15489.655 grad(E)=1.058 E(BOND)=571.160 E(ANGL)=158.623 | | E(DIHE)=1739.100 E(IMPR)=57.754 E(VDW )=1179.170 E(ELEC)=-19198.316 | | E(HARM)=0.000 E(CDIH)=0.275 E(NOE )=2.579 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-15489.657 grad(E)=1.093 E(BOND)=571.199 E(ANGL)=158.623 | | E(DIHE)=1739.101 E(IMPR)=57.779 E(VDW )=1179.247 E(ELEC)=-19198.461 | | E(HARM)=0.000 E(CDIH)=0.275 E(NOE )=2.580 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-15491.251 grad(E)=0.751 E(BOND)=571.907 E(ANGL)=158.275 | | E(DIHE)=1739.168 E(IMPR)=57.659 E(VDW )=1180.978 E(ELEC)=-19202.110 | | E(HARM)=0.000 E(CDIH)=0.273 E(NOE )=2.598 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-15491.684 grad(E)=1.033 E(BOND)=572.807 E(ANGL)=158.315 | | E(DIHE)=1739.229 E(IMPR)=57.833 E(VDW )=1182.492 E(ELEC)=-19205.247 | | E(HARM)=0.000 E(CDIH)=0.272 E(NOE )=2.615 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15493.650 grad(E)=0.924 E(BOND)=574.089 E(ANGL)=158.319 | | E(DIHE)=1739.186 E(IMPR)=58.068 E(VDW )=1185.413 E(ELEC)=-19211.629 | | E(HARM)=0.000 E(CDIH)=0.266 E(NOE )=2.639 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-15493.665 grad(E)=1.006 E(BOND)=574.263 E(ANGL)=158.379 | | E(DIHE)=1739.183 E(IMPR)=58.144 E(VDW )=1185.694 E(ELEC)=-19212.234 | | E(HARM)=0.000 E(CDIH)=0.266 E(NOE )=2.641 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-15495.246 grad(E)=1.365 E(BOND)=575.657 E(ANGL)=158.183 | | E(DIHE)=1739.413 E(IMPR)=58.401 E(VDW )=1188.736 E(ELEC)=-19218.580 | | E(HARM)=0.000 E(CDIH)=0.291 E(NOE )=2.653 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-15495.288 grad(E)=1.168 E(BOND)=575.397 E(ANGL)=158.137 | | E(DIHE)=1739.380 E(IMPR)=58.249 E(VDW )=1188.309 E(ELEC)=-19217.700 | | E(HARM)=0.000 E(CDIH)=0.287 E(NOE )=2.651 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-15496.438 grad(E)=1.560 E(BOND)=576.636 E(ANGL)=157.751 | | E(DIHE)=1739.549 E(IMPR)=58.573 E(VDW )=1190.954 E(ELEC)=-19222.860 | | E(HARM)=0.000 E(CDIH)=0.306 E(NOE )=2.654 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-15496.545 grad(E)=1.179 E(BOND)=576.294 E(ANGL)=157.771 | | E(DIHE)=1739.510 E(IMPR)=58.269 E(VDW )=1190.350 E(ELEC)=-19221.694 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=2.653 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-15498.181 grad(E)=0.838 E(BOND)=576.833 E(ANGL)=157.394 | | E(DIHE)=1739.533 E(IMPR)=58.117 E(VDW )=1192.353 E(ELEC)=-19225.363 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=2.652 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15498.345 grad(E)=1.088 E(BOND)=577.205 E(ANGL)=157.392 | | E(DIHE)=1739.544 E(IMPR)=58.281 E(VDW )=1193.233 E(ELEC)=-19226.952 | | E(HARM)=0.000 E(CDIH)=0.300 E(NOE )=2.651 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-15499.765 grad(E)=1.362 E(BOND)=577.271 E(ANGL)=157.502 | | E(DIHE)=1739.619 E(IMPR)=58.468 E(VDW )=1195.645 E(ELEC)=-19231.210 | | E(HARM)=0.000 E(CDIH)=0.294 E(NOE )=2.647 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-15499.772 grad(E)=1.270 E(BOND)=577.246 E(ANGL)=157.472 | | E(DIHE)=1739.614 E(IMPR)=58.401 E(VDW )=1195.483 E(ELEC)=-19230.928 | | E(HARM)=0.000 E(CDIH)=0.294 E(NOE )=2.647 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-15501.031 grad(E)=1.171 E(BOND)=577.257 E(ANGL)=157.914 | | E(DIHE)=1739.708 E(IMPR)=58.219 E(VDW )=1197.749 E(ELEC)=-19234.812 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=2.642 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-15501.049 grad(E)=1.040 E(BOND)=577.228 E(ANGL)=157.838 | | E(DIHE)=1739.698 E(IMPR)=58.149 E(VDW )=1197.508 E(ELEC)=-19234.404 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=2.642 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-15502.339 grad(E)=0.765 E(BOND)=576.982 E(ANGL)=157.777 | | E(DIHE)=1739.718 E(IMPR)=58.002 E(VDW )=1198.848 E(ELEC)=-19236.596 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=2.637 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-15502.773 grad(E)=1.122 E(BOND)=576.975 E(ANGL)=157.990 | | E(DIHE)=1739.742 E(IMPR)=58.179 E(VDW )=1200.218 E(ELEC)=-19238.802 | | E(HARM)=0.000 E(CDIH)=0.292 E(NOE )=2.633 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-15504.122 grad(E)=1.452 E(BOND)=576.482 E(ANGL)=158.353 | | E(DIHE)=1739.815 E(IMPR)=58.405 E(VDW )=1202.997 E(ELEC)=-19243.081 | | E(HARM)=0.000 E(CDIH)=0.287 E(NOE )=2.621 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-15504.189 grad(E)=1.176 E(BOND)=576.516 E(ANGL)=158.230 | | E(DIHE)=1739.801 E(IMPR)=58.176 E(VDW )=1202.494 E(ELEC)=-19242.317 | | E(HARM)=0.000 E(CDIH)=0.288 E(NOE )=2.623 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-15505.955 grad(E)=0.876 E(BOND)=575.718 E(ANGL)=158.517 | | E(DIHE)=1739.794 E(IMPR)=57.961 E(VDW )=1204.826 E(ELEC)=-19245.671 | | E(HARM)=0.000 E(CDIH)=0.286 E(NOE )=2.613 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-15506.069 grad(E)=1.097 E(BOND)=575.577 E(ANGL)=158.751 | | E(DIHE)=1739.793 E(IMPR)=58.079 E(VDW )=1205.602 E(ELEC)=-19246.768 | | E(HARM)=0.000 E(CDIH)=0.286 E(NOE )=2.610 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-15507.746 grad(E)=1.177 E(BOND)=574.706 E(ANGL)=158.591 | | E(DIHE)=1739.724 E(IMPR)=58.323 E(VDW )=1208.368 E(ELEC)=-19250.362 | | E(HARM)=0.000 E(CDIH)=0.300 E(NOE )=2.604 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15507.747 grad(E)=1.208 E(BOND)=574.694 E(ANGL)=158.598 | | E(DIHE)=1739.722 E(IMPR)=58.349 E(VDW )=1208.441 E(ELEC)=-19250.456 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=2.604 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-15508.855 grad(E)=1.500 E(BOND)=574.176 E(ANGL)=158.477 | | E(DIHE)=1739.706 E(IMPR)=58.754 E(VDW )=1211.367 E(ELEC)=-19254.249 | | E(HARM)=0.000 E(CDIH)=0.314 E(NOE )=2.600 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-15509.000 grad(E)=1.078 E(BOND)=574.233 E(ANGL)=158.431 | | E(DIHE)=1739.709 E(IMPR)=58.386 E(VDW )=1210.617 E(ELEC)=-19253.287 | | E(HARM)=0.000 E(CDIH)=0.310 E(NOE )=2.601 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-15510.403 grad(E)=0.720 E(BOND)=573.841 E(ANGL)=158.309 | | E(DIHE)=1739.722 E(IMPR)=58.194 E(VDW )=1212.392 E(ELEC)=-19255.761 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=2.600 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-15510.670 grad(E)=0.960 E(BOND)=573.775 E(ANGL)=158.445 | | E(DIHE)=1739.734 E(IMPR)=58.300 E(VDW )=1213.592 E(ELEC)=-19257.411 | | E(HARM)=0.000 E(CDIH)=0.296 E(NOE )=2.599 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-15512.327 grad(E)=0.912 E(BOND)=573.566 E(ANGL)=158.499 | | E(DIHE)=1739.718 E(IMPR)=58.326 E(VDW )=1215.935 E(ELEC)=-19261.255 | | E(HARM)=0.000 E(CDIH)=0.284 E(NOE )=2.600 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-15512.444 grad(E)=1.180 E(BOND)=573.626 E(ANGL)=158.669 | | E(DIHE)=1739.716 E(IMPR)=58.490 E(VDW )=1216.755 E(ELEC)=-19262.580 | | E(HARM)=0.000 E(CDIH)=0.280 E(NOE )=2.601 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-15513.072 grad(E)=2.092 E(BOND)=574.339 E(ANGL)=158.890 | | E(DIHE)=1739.774 E(IMPR)=59.274 E(VDW )=1219.960 E(ELEC)=-19268.192 | | E(HARM)=0.000 E(CDIH)=0.279 E(NOE )=2.603 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-15513.522 grad(E)=1.185 E(BOND)=573.965 E(ANGL)=158.710 | | E(DIHE)=1739.750 E(IMPR)=58.471 E(VDW )=1218.691 E(ELEC)=-19265.989 | | E(HARM)=0.000 E(CDIH)=0.279 E(NOE )=2.602 | ------------------------------------------------------------------------------- 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 5298 SELRPN> (not resname TIP* ) SELRPN: 1980 atoms have been selected out of 5298 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_13.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_13_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_13.vio" (string) CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB/resa_13.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 6102 exclusions and 5057 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-904.297 grad(E)=2.481 E(BOND)=82.696 E(ANGL)=118.460 | | E(DIHE)=579.917 E(IMPR)=58.471 E(VDW )=-596.030 E(ELEC)=-1150.691 | | E(HARM)=0.000 E(CDIH)=0.279 E(NOE )=2.602 | ------------------------------------------------------------------------------- CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file /farm/software/WaterRefinement_cns/print_coorheader.cns opened. CNSsolve>!$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 =-904.297 grad(E)=2.481 E(BOND)=82.696 E(ANGL)=118.460 | | E(DIHE)=579.917 E(IMPR)=58.471 E(VDW )=-596.030 E(ELEC)=-1150.691 | | E(HARM)=0.000 E(CDIH)=0.279 E(NOE )=2.602 | ------------------------------------------------------------------------------- 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 $RMS_NOE set to 0.380483E-02 (real) CNSsolve>evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 39.0000 (real) CNSsolve>!print threshold=0.01 noe CNSsolve>!evaluate ($rms_noe_p01=$result) CNSsolve>!evaluate ($violations_noe_p01=$violations) CNSsolve>print threshold=0.0001 cdih Total number of dihedral angle restraints= 150 overall scale = 200.0000 Number of dihedral angle restraints= 150 Number of violations greater than 0.000: 6 RMS deviation= 0.175 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.174830 (real) CNSsolve>evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 6.00000 (real) CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 0 RMS deviation= 0.006 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.643186E-02 (real) CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.464 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.463520 (real) CNSsolve>print thres=5. impropers Number of violations greater 5.000: 15 RMS deviation= 1.270 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.26965 (real) CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1036 RMS deviation= 42.587 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 42.5873 (real) CNSsolve>coupl print thres=1.0 class c1 end CNSsolve>evaluate ($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: 5298 atoms have been selected out of 5298 CNSsolve> write coordinates sele= (not resn TIP3) output = $filename end SELRPN: 1980 atoms have been selected out of 5298 ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB/resa_13.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_13_waterEnd.pdb opened. CNSsolve> CNSsolve> delete sele = (resn TIP3) end SELRPN: 3318 atoms have been selected out of 5298 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 = 14568080 current use = 0 bytes HEAP: maximum overhead = 3664 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 14568080 bytes Maximum dynamic memory overhead: 3664 bytes Program started at: 14:06:05 on 13-Sep-2010 Program stopped at: 14:10:03 on 13-Sep-2010 CPU time used: 236.7860 seconds ============================================================