============================================================ | | | 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: 14:06:04 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 = 839240709 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.839241E+09 (real) CNSsolve>evaluate ($count = 18 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 18.0000 (real) CNSsolve>evaluate ($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_18" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:13-Sep-2010 14:05:55 created by user: gliu COOR>REMARK VERSION:1.2 COOR>ATOM 1 HA MET 1 16.036 -5.711 9.825 1.00 52.05 COOR>ATOM 2 CB MET 1 16.042 -3.713 10.606 1.00 64.11 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($dyncount)) CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 26.930000 CNSsolve>evaluate ($xmax = $result) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -8.632000 CNSsolve>evaluate ($xmin = $result) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = -0.659000 CNSsolve>evaluate ($ymax = $result) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -44.818000 CNSsolve>evaluate ($ymin = $result) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 48.968000 CNSsolve>evaluate ($zmax = $result) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -1.379000 CNSsolve>evaluate ($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 $XTRANS set to -28.4600 (real) CNSsolve>while ($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 $XTRANS set to -9.60400 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -64.6460 (real) CNSsolve> while ($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 $YTRANS set to -45.7900 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -9.604000 -45.790000 -2.351000 ) 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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -9.604000 -45.790000 16.505000 ) 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 $thickness) SELRPN: 167 atoms have been selected out of 2628 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 2628 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2070(MAXA= 200000) NBOND= 2059(MAXB= 200000) -> NTHETA= 3650(MAXT= 400000) NGRP= 158(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 2070 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2718(MAXA= 200000) NBOND= 2491(MAXB= 200000) -> NTHETA= 3866(MAXT= 400000) NGRP= 374(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2718 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2718 COOR: using atom subset. COOR: translation vector =( -9.604000 -45.790000 35.361000 ) 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 2718 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 2718 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 2718 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 $thickness) SELRPN: 156 atoms have been selected out of 2718 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 2718 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2199(MAXA= 200000) NBOND= 2145(MAXB= 200000) -> NTHETA= 3693(MAXT= 400000) NGRP= 201(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 2199 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2847(MAXA= 200000) NBOND= 2577(MAXB= 200000) -> NTHETA= 3909(MAXT= 400000) NGRP= 417(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2847 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2847 COOR: using atom subset. COOR: translation vector =( -9.604000 -45.790000 54.217000 ) 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 2847 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 2847 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 2847 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 $thickness) SELRPN: 213 atoms have been selected out of 2847 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 2847 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2208(MAXA= 200000) NBOND= 2151(MAXB= 200000) -> NTHETA= 3696(MAXT= 400000) NGRP= 204(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 2208 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -26.9340 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2856(MAXA= 200000) NBOND= 2583(MAXB= 200000) -> NTHETA= 3912(MAXT= 400000) NGRP= 420(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2856 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2856 COOR: using atom subset. COOR: translation vector =( -9.604000 -26.934000 -2.351000 ) 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 2856 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 2856 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 2856 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 $thickness) SELRPN: 196 atoms have been selected out of 2856 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 591 atoms have been selected out of 2856 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2265(MAXA= 200000) NBOND= 2189(MAXB= 200000) -> NTHETA= 3715(MAXT= 400000) NGRP= 223(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 57 atoms have been selected out of 2265 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2913(MAXA= 200000) NBOND= 2621(MAXB= 200000) -> NTHETA= 3931(MAXT= 400000) NGRP= 439(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2913 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2913 COOR: using atom subset. COOR: translation vector =( -9.604000 -26.934000 16.505000 ) 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 2913 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: 74 atoms have been selected out of 2913 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 2913 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 $thickness) SELRPN: 68 atoms have been selected out of 2913 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 426 atoms have been selected out of 2913 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2487(MAXA= 200000) NBOND= 2337(MAXB= 200000) -> NTHETA= 3789(MAXT= 400000) NGRP= 297(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 222 atoms have been selected out of 2487 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3135(MAXA= 200000) NBOND= 2769(MAXB= 200000) -> NTHETA= 4005(MAXT= 400000) NGRP= 513(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3135 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3135 COOR: using atom subset. COOR: translation vector =( -9.604000 -26.934000 35.361000 ) 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 3135 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: 45 atoms have been selected out of 3135 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 3135 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 $thickness) SELRPN: 106 atoms have been selected out of 3135 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 3135 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2682(MAXA= 200000) NBOND= 2467(MAXB= 200000) -> NTHETA= 3854(MAXT= 400000) NGRP= 362(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 2682 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3330(MAXA= 200000) NBOND= 2899(MAXB= 200000) -> NTHETA= 4070(MAXT= 400000) NGRP= 578(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3330 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3330 COOR: using atom subset. COOR: translation vector =( -9.604000 -26.934000 54.217000 ) 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 3330 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 3330 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 3330 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 $thickness) SELRPN: 214 atoms have been selected out of 3330 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 3330 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2688(MAXA= 200000) NBOND= 2471(MAXB= 200000) -> NTHETA= 3856(MAXT= 400000) NGRP= 364(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 2688 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -8.07800 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3336(MAXA= 200000) NBOND= 2903(MAXB= 200000) -> NTHETA= 4072(MAXT= 400000) NGRP= 580(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3336 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3336 COOR: using atom subset. COOR: translation vector =( -9.604000 -8.078000 -2.351000 ) 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 3336 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 3336 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 3336 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 $thickness) SELRPN: 211 atoms have been selected out of 3336 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 3336 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2703(MAXA= 200000) NBOND= 2481(MAXB= 200000) -> NTHETA= 3861(MAXT= 400000) NGRP= 369(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 2703 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3351(MAXA= 200000) NBOND= 2913(MAXB= 200000) -> NTHETA= 4077(MAXT= 400000) NGRP= 585(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3351 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3351 COOR: using atom subset. COOR: translation vector =( -9.604000 -8.078000 16.505000 ) 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 3351 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 8 atoms have been selected out of 3351 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 3351 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 $thickness) SELRPN: 167 atoms have been selected out of 3351 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 3351 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2826(MAXA= 200000) NBOND= 2563(MAXB= 200000) -> NTHETA= 3902(MAXT= 400000) NGRP= 410(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 2826 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3474(MAXA= 200000) NBOND= 2995(MAXB= 200000) -> NTHETA= 4118(MAXT= 400000) NGRP= 626(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3474 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3474 COOR: using atom subset. COOR: translation vector =( -9.604000 -8.078000 35.361000 ) 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 3474 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 3474 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 3474 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 199 atoms have been selected out of 3474 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 600 atoms have been selected out of 3474 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2874(MAXA= 200000) NBOND= 2595(MAXB= 200000) -> NTHETA= 3918(MAXT= 400000) NGRP= 426(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 48 atoms have been selected out of 2874 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3522(MAXA= 200000) NBOND= 3027(MAXB= 200000) -> NTHETA= 4134(MAXT= 400000) NGRP= 642(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3522 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3522 COOR: using atom subset. COOR: translation vector =( -9.604000 -8.078000 54.217000 ) 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 3522 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 3522 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 3522 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 $thickness) SELRPN: 216 atoms have been selected out of 3522 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3522 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2874(MAXA= 200000) NBOND= 2595(MAXB= 200000) -> NTHETA= 3918(MAXT= 400000) NGRP= 426(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2874 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 10.7780 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3522(MAXA= 200000) NBOND= 3027(MAXB= 200000) -> NTHETA= 4134(MAXT= 400000) NGRP= 642(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3522 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3522 COOR: using atom subset. COOR: translation vector =( -9.604000 10.778000 -2.351000 ) 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 3522 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 3522 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 3522 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 $thickness) SELRPN: 216 atoms have been selected out of 3522 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3522 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2874(MAXA= 200000) NBOND= 2595(MAXB= 200000) -> NTHETA= 3918(MAXT= 400000) NGRP= 426(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2874 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3522(MAXA= 200000) NBOND= 3027(MAXB= 200000) -> NTHETA= 4134(MAXT= 400000) NGRP= 642(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3522 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3522 COOR: using atom subset. COOR: translation vector =( -9.604000 10.778000 16.505000 ) 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 3522 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 3522 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 3522 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 $thickness) SELRPN: 216 atoms have been selected out of 3522 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3522 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2874(MAXA= 200000) NBOND= 2595(MAXB= 200000) -> NTHETA= 3918(MAXT= 400000) NGRP= 426(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2874 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3522(MAXA= 200000) NBOND= 3027(MAXB= 200000) -> NTHETA= 4134(MAXT= 400000) NGRP= 642(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3522 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3522 COOR: using atom subset. COOR: translation vector =( -9.604000 10.778000 35.361000 ) 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 3522 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 3522 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 3522 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 $thickness) SELRPN: 216 atoms have been selected out of 3522 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3522 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2874(MAXA= 200000) NBOND= 2595(MAXB= 200000) -> NTHETA= 3918(MAXT= 400000) NGRP= 426(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2874 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3522(MAXA= 200000) NBOND= 3027(MAXB= 200000) -> NTHETA= 4134(MAXT= 400000) NGRP= 642(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3522 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3522 COOR: using atom subset. COOR: translation vector =( -9.604000 10.778000 54.217000 ) 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 3522 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 3522 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 3522 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 $thickness) SELRPN: 216 atoms have been selected out of 3522 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3522 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2874(MAXA= 200000) NBOND= 2595(MAXB= 200000) -> NTHETA= 3918(MAXT= 400000) NGRP= 426(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2874 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 9.25200 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -64.6460 (real) CNSsolve> while ($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 $YTRANS set to -45.7900 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3522(MAXA= 200000) NBOND= 3027(MAXB= 200000) -> NTHETA= 4134(MAXT= 400000) NGRP= 642(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3522 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3522 COOR: using atom subset. COOR: translation vector =( 9.252000 -45.790000 -2.351000 ) 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 3522 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 3522 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 3522 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 $thickness) SELRPN: 216 atoms have been selected out of 3522 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3522 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2874(MAXA= 200000) NBOND= 2595(MAXB= 200000) -> NTHETA= 3918(MAXT= 400000) NGRP= 426(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2874 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3522(MAXA= 200000) NBOND= 3027(MAXB= 200000) -> NTHETA= 4134(MAXT= 400000) NGRP= 642(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3522 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3522 COOR: using atom subset. COOR: translation vector =( 9.252000 -45.790000 16.505000 ) 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 3522 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 60 atoms have been selected out of 3522 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 3522 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 $thickness) SELRPN: 94 atoms have been selected out of 3522 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 3522 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3060(MAXA= 200000) NBOND= 2719(MAXB= 200000) -> NTHETA= 3980(MAXT= 400000) NGRP= 488(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 3060 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3708(MAXA= 200000) NBOND= 3151(MAXB= 200000) -> NTHETA= 4196(MAXT= 400000) NGRP= 704(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3708 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3708 COOR: using atom subset. COOR: translation vector =( 9.252000 -45.790000 35.361000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3708 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 94 atoms have been selected out of 3708 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3708 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 64 atoms have been selected out of 3708 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 3708 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3234(MAXA= 200000) NBOND= 2835(MAXB= 200000) -> NTHETA= 4038(MAXT= 400000) NGRP= 546(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 3234 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3882(MAXA= 200000) NBOND= 3267(MAXB= 200000) -> NTHETA= 4254(MAXT= 400000) NGRP= 762(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3882 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3882 COOR: using atom subset. COOR: translation vector =( 9.252000 -45.790000 54.217000 ) 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 3882 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 3882 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 3882 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 $thickness) SELRPN: 187 atoms have been selected out of 3882 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 576 atoms have been selected out of 3882 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3306(MAXA= 200000) NBOND= 2883(MAXB= 200000) -> NTHETA= 4062(MAXT= 400000) NGRP= 570(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 72 atoms have been selected out of 3306 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -26.9340 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3954(MAXA= 200000) NBOND= 3315(MAXB= 200000) -> NTHETA= 4278(MAXT= 400000) NGRP= 786(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3954 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3954 COOR: using atom subset. COOR: translation vector =( 9.252000 -26.934000 -2.351000 ) 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 3954 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 48 atoms have been selected out of 3954 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 3954 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 $thickness) SELRPN: 104 atoms have been selected out of 3954 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 456 atoms have been selected out of 3954 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3498(MAXA= 200000) NBOND= 3011(MAXB= 200000) -> NTHETA= 4126(MAXT= 400000) NGRP= 634(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 192 atoms have been selected out of 3498 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4146(MAXA= 200000) NBOND= 3443(MAXB= 200000) -> NTHETA= 4342(MAXT= 400000) NGRP= 850(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4146 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4146 COOR: using atom subset. COOR: translation vector =( 9.252000 -26.934000 16.505000 ) 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 4146 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: 199 atoms have been selected out of 4146 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 4146 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 $thickness) SELRPN: 0 atoms have been selected out of 4146 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 4146 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3549(MAXA= 200000) NBOND= 3045(MAXB= 200000) -> NTHETA= 4143(MAXT= 400000) NGRP= 651(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 3549 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4197(MAXA= 200000) NBOND= 3477(MAXB= 200000) -> NTHETA= 4359(MAXT= 400000) NGRP= 867(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4197 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4197 COOR: using atom subset. COOR: translation vector =( 9.252000 -26.934000 35.361000 ) 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 4197 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: 165 atoms have been selected out of 4197 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 4197 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 $thickness) SELRPN: 8 atoms have been selected out of 4197 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 4197 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3678(MAXA= 200000) NBOND= 3131(MAXB= 200000) -> NTHETA= 4186(MAXT= 400000) NGRP= 694(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 3678 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4326(MAXA= 200000) NBOND= 3563(MAXB= 200000) -> NTHETA= 4402(MAXT= 400000) NGRP= 910(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4326 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4326 COOR: using atom subset. COOR: translation vector =( 9.252000 -26.934000 54.217000 ) 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 4326 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: 10 atoms have been selected out of 4326 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 4326 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 $thickness) SELRPN: 165 atoms have been selected out of 4326 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 4326 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3801(MAXA= 200000) NBOND= 3213(MAXB= 200000) -> NTHETA= 4227(MAXT= 400000) NGRP= 735(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 3801 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -8.07800 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4449(MAXA= 200000) NBOND= 3645(MAXB= 200000) -> NTHETA= 4443(MAXT= 400000) NGRP= 951(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4449 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4449 COOR: using atom subset. COOR: translation vector =( 9.252000 -8.078000 -2.351000 ) 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 4449 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: 30 atoms have been selected out of 4449 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 4449 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 $thickness) SELRPN: 115 atoms have been selected out of 4449 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 435 atoms have been selected out of 4449 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4014(MAXA= 200000) NBOND= 3355(MAXB= 200000) -> NTHETA= 4298(MAXT= 400000) NGRP= 806(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 213 atoms have been selected out of 4014 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4662(MAXA= 200000) NBOND= 3787(MAXB= 200000) -> NTHETA= 4514(MAXT= 400000) NGRP= 1022(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4662 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4662 COOR: using atom subset. COOR: translation vector =( 9.252000 -8.078000 16.505000 ) 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 4662 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: 65 atoms have been selected out of 4662 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 4662 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 $thickness) SELRPN: 59 atoms have been selected out of 4662 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 372 atoms have been selected out of 4662 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4290(MAXA= 200000) NBOND= 3539(MAXB= 200000) -> NTHETA= 4390(MAXT= 400000) NGRP= 898(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 276 atoms have been selected out of 4290 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4938(MAXA= 200000) NBOND= 3971(MAXB= 200000) -> NTHETA= 4606(MAXT= 400000) NGRP= 1114(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4938 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4938 COOR: using atom subset. COOR: translation vector =( 9.252000 -8.078000 35.361000 ) 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 4938 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 4938 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 4938 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 $thickness) SELRPN: 145 atoms have been selected out of 4938 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 513 atoms have been selected out of 4938 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4425(MAXA= 200000) NBOND= 3629(MAXB= 200000) -> NTHETA= 4435(MAXT= 400000) NGRP= 943(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 135 atoms have been selected out of 4425 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5073(MAXA= 200000) NBOND= 4061(MAXB= 200000) -> NTHETA= 4651(MAXT= 400000) NGRP= 1159(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5073 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5073 COOR: using atom subset. COOR: translation vector =( 9.252000 -8.078000 54.217000 ) 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 5073 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 5073 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 5073 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 $thickness) SELRPN: 216 atoms have been selected out of 5073 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5073 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4425(MAXA= 200000) NBOND= 3629(MAXB= 200000) -> NTHETA= 4435(MAXT= 400000) NGRP= 943(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4425 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 10.7780 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5073(MAXA= 200000) NBOND= 4061(MAXB= 200000) -> NTHETA= 4651(MAXT= 400000) NGRP= 1159(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5073 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5073 COOR: using atom subset. COOR: translation vector =( 9.252000 10.778000 -2.351000 ) 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 5073 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 5073 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 5073 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 $thickness) SELRPN: 211 atoms have been selected out of 5073 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 5073 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4440(MAXA= 200000) NBOND= 3639(MAXB= 200000) -> NTHETA= 4440(MAXT= 400000) NGRP= 948(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 4440 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5088(MAXA= 200000) NBOND= 4071(MAXB= 200000) -> NTHETA= 4656(MAXT= 400000) NGRP= 1164(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5088 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5088 COOR: using atom subset. COOR: translation vector =( 9.252000 10.778000 16.505000 ) 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 5088 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 5088 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 5088 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 $thickness) SELRPN: 209 atoms have been selected out of 5088 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 5088 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4458(MAXA= 200000) NBOND= 3651(MAXB= 200000) -> NTHETA= 4446(MAXT= 400000) NGRP= 954(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 4458 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5106(MAXA= 200000) NBOND= 4083(MAXB= 200000) -> NTHETA= 4662(MAXT= 400000) NGRP= 1170(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5106 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5106 COOR: using atom subset. COOR: translation vector =( 9.252000 10.778000 35.361000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5106 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5106 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4458(MAXA= 200000) NBOND= 3651(MAXB= 200000) -> NTHETA= 4446(MAXT= 400000) NGRP= 954(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4458 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5106(MAXA= 200000) NBOND= 4083(MAXB= 200000) -> NTHETA= 4662(MAXT= 400000) NGRP= 1170(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5106 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5106 COOR: using atom subset. COOR: translation vector =( 9.252000 10.778000 54.217000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5106 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5106 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4458(MAXA= 200000) NBOND= 3651(MAXB= 200000) -> NTHETA= 4446(MAXT= 400000) NGRP= 954(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4458 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 28.1080 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -64.6460 (real) CNSsolve> while ($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 $YTRANS set to -45.7900 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5106(MAXA= 200000) NBOND= 4083(MAXB= 200000) -> NTHETA= 4662(MAXT= 400000) NGRP= 1170(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5106 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5106 COOR: using atom subset. COOR: translation vector =( 28.108000 -45.790000 -2.351000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5106 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5106 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4458(MAXA= 200000) NBOND= 3651(MAXB= 200000) -> NTHETA= 4446(MAXT= 400000) NGRP= 954(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4458 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5106(MAXA= 200000) NBOND= 4083(MAXB= 200000) -> NTHETA= 4662(MAXT= 400000) NGRP= 1170(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5106 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5106 COOR: using atom subset. COOR: translation vector =( 28.108000 -45.790000 16.505000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 22 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5106 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 157 atoms have been selected out of 5106 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 537 atoms have been selected out of 5106 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4569(MAXA= 200000) NBOND= 3725(MAXB= 200000) -> NTHETA= 4483(MAXT= 400000) NGRP= 991(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 111 atoms have been selected out of 4569 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5217(MAXA= 200000) NBOND= 4157(MAXB= 200000) -> NTHETA= 4699(MAXT= 400000) NGRP= 1207(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5217 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5217 COOR: using atom subset. COOR: translation vector =( 28.108000 -45.790000 35.361000 ) 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 5217 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: 27 atoms have been selected out of 5217 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 5217 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 $thickness) SELRPN: 146 atoms have been selected out of 5217 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 5217 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4698(MAXA= 200000) NBOND= 3811(MAXB= 200000) -> NTHETA= 4526(MAXT= 400000) NGRP= 1034(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 4698 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5346(MAXA= 200000) NBOND= 4243(MAXB= 200000) -> NTHETA= 4742(MAXT= 400000) NGRP= 1250(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5346 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5346 COOR: using atom subset. COOR: translation vector =( 28.108000 -45.790000 54.217000 ) 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 5346 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 5346 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 5346 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 199 atoms have been selected out of 5346 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 5346 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4740(MAXA= 200000) NBOND= 3839(MAXB= 200000) -> NTHETA= 4540(MAXT= 400000) NGRP= 1048(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 4740 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -26.9340 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5388(MAXA= 200000) NBOND= 4271(MAXB= 200000) -> NTHETA= 4756(MAXT= 400000) NGRP= 1264(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5388 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5388 COOR: using atom subset. COOR: translation vector =( 28.108000 -26.934000 -2.351000 ) 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 5388 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 5388 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 5388 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 $thickness) SELRPN: 198 atoms have been selected out of 5388 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 5388 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4782(MAXA= 200000) NBOND= 3867(MAXB= 200000) -> NTHETA= 4554(MAXT= 400000) NGRP= 1062(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 4782 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5430(MAXA= 200000) NBOND= 4299(MAXB= 200000) -> NTHETA= 4770(MAXT= 400000) NGRP= 1278(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5430 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5430 COOR: using atom subset. COOR: translation vector =( 28.108000 -26.934000 16.505000 ) 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 5430 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: 65 atoms have been selected out of 5430 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 5430 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 $thickness) SELRPN: 96 atoms have been selected out of 5430 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 483 atoms have been selected out of 5430 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4947(MAXA= 200000) NBOND= 3977(MAXB= 200000) -> NTHETA= 4609(MAXT= 400000) NGRP= 1117(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 165 atoms have been selected out of 4947 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5595(MAXA= 200000) NBOND= 4409(MAXB= 200000) -> NTHETA= 4825(MAXT= 400000) NGRP= 1333(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5595 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5595 COOR: using atom subset. COOR: translation vector =( 28.108000 -26.934000 35.361000 ) 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 5595 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 5595 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 5595 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 $thickness) SELRPN: 123 atoms have been selected out of 5595 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 5595 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5124(MAXA= 200000) NBOND= 4095(MAXB= 200000) -> NTHETA= 4668(MAXT= 400000) NGRP= 1176(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 5124 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5772(MAXA= 200000) NBOND= 4527(MAXB= 200000) -> NTHETA= 4884(MAXT= 400000) NGRP= 1392(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5772 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5772 COOR: using atom subset. COOR: translation vector =( 28.108000 -26.934000 54.217000 ) 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 5772 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 5772 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 5772 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 $thickness) SELRPN: 196 atoms have been selected out of 5772 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 603 atoms have been selected out of 5772 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5169(MAXA= 200000) NBOND= 4125(MAXB= 200000) -> NTHETA= 4683(MAXT= 400000) NGRP= 1191(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 45 atoms have been selected out of 5169 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -8.07800 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5817(MAXA= 200000) NBOND= 4557(MAXB= 200000) -> NTHETA= 4899(MAXT= 400000) NGRP= 1407(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5817 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5817 COOR: using atom subset. COOR: translation vector =( 28.108000 -8.078000 -2.351000 ) 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 5817 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 5817 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 5817 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 $thickness) SELRPN: 203 atoms have been selected out of 5817 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 609 atoms have been selected out of 5817 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5208(MAXA= 200000) NBOND= 4151(MAXB= 200000) -> NTHETA= 4696(MAXT= 400000) NGRP= 1204(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 39 atoms have been selected out of 5208 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5856(MAXA= 200000) NBOND= 4583(MAXB= 200000) -> NTHETA= 4912(MAXT= 400000) NGRP= 1420(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5856 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5856 COOR: using atom subset. COOR: translation vector =( 28.108000 -8.078000 16.505000 ) 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 5856 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: 31 atoms have been selected out of 5856 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 5856 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 $thickness) SELRPN: 122 atoms have been selected out of 5856 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 5856 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5397(MAXA= 200000) NBOND= 4277(MAXB= 200000) -> NTHETA= 4759(MAXT= 400000) NGRP= 1267(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 5397 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6045(MAXA= 200000) NBOND= 4709(MAXB= 200000) -> NTHETA= 4975(MAXT= 400000) NGRP= 1483(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6045 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6045 COOR: using atom subset. COOR: translation vector =( 28.108000 -8.078000 35.361000 ) 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 6045 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 22 atoms have been selected out of 6045 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 6045 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 $thickness) SELRPN: 151 atoms have been selected out of 6045 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 6045 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5526(MAXA= 200000) NBOND= 4363(MAXB= 200000) -> NTHETA= 4802(MAXT= 400000) NGRP= 1310(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 5526 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6174(MAXA= 200000) NBOND= 4795(MAXB= 200000) -> NTHETA= 5018(MAXT= 400000) NGRP= 1526(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6174 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6174 COOR: using atom subset. COOR: translation vector =( 28.108000 -8.078000 54.217000 ) 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 6174 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 6174 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 6174 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 $thickness) SELRPN: 216 atoms have been selected out of 6174 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6174 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5526(MAXA= 200000) NBOND= 4363(MAXB= 200000) -> NTHETA= 4802(MAXT= 400000) NGRP= 1310(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5526 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YCOUNT set to 4.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to 10.7780 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -21.2070 (real) CNSsolve> while ($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 $ZTRANS set to -2.35100 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6174(MAXA= 200000) NBOND= 4795(MAXB= 200000) -> NTHETA= 5018(MAXT= 400000) NGRP= 1526(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6174 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6174 COOR: using atom subset. COOR: translation vector =( 28.108000 10.778000 -2.351000 ) 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 6174 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 6174 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 6174 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 $thickness) SELRPN: 214 atoms have been selected out of 6174 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 6174 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5532(MAXA= 200000) NBOND= 4367(MAXB= 200000) -> NTHETA= 4804(MAXT= 400000) NGRP= 1312(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5532 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 16.5050 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6180(MAXA= 200000) NBOND= 4799(MAXB= 200000) -> NTHETA= 5020(MAXT= 400000) NGRP= 1528(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6180 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6180 COOR: using atom subset. COOR: translation vector =( 28.108000 10.778000 16.505000 ) 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 6180 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 6180 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 6180 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 $thickness) SELRPN: 211 atoms have been selected out of 6180 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 6180 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5547(MAXA= 200000) NBOND= 4377(MAXB= 200000) -> NTHETA= 4809(MAXT= 400000) NGRP= 1317(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 5547 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 35.3610 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6195(MAXA= 200000) NBOND= 4809(MAXB= 200000) -> NTHETA= 5025(MAXT= 400000) NGRP= 1533(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6195 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6195 COOR: using atom subset. COOR: translation vector =( 28.108000 10.778000 35.361000 ) 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 6195 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 6195 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 6195 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 $thickness) SELRPN: 216 atoms have been selected out of 6195 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6195 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5547(MAXA= 200000) NBOND= 4377(MAXB= 200000) -> NTHETA= 4809(MAXT= 400000) NGRP= 1317(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5547 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 54.2170 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6195(MAXA= 200000) NBOND= 4809(MAXB= 200000) -> NTHETA= 5025(MAXT= 400000) NGRP= 1533(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6195 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6195 COOR: using atom subset. COOR: translation vector =( 28.108000 10.778000 54.217000 ) 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 6195 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 6195 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 6195 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 $thickness) SELRPN: 216 atoms have been selected out of 6195 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6195 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5547(MAXA= 200000) NBOND= 4377(MAXB= 200000) -> NTHETA= 4809(MAXT= 400000) NGRP= 1317(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5547 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5547 atoms have been selected out of 5547 CNSsolve>show min (store1) (segid w*) SELRPN: 3567 atoms have been selected out of 5547 SHOW: minimum of selected elements = 1981.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3567 atoms have been selected out of 5547 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3567 atoms have been selected out of 5547 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3567 atoms have been selected out of 5547 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5547 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5547(MAXA= 200000) NBOND= 4377(MAXB= 200000) -> NTHETA= 4809(MAXT= 400000) NGRP= 1317(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") CNSsolve>! write coordinates sele= (all) output =$filename end CNSsolve> CNSsolve>set echo on message on end CNSsolve> do (segid = " ") (segid "PROT") SELRPN: 1980 atoms have been selected out of 5547 CNSsolve> CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec end CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_18_waterIni.pdb" (string) CNSsolve> write coordinates output = $waternam0 end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB_w/resa_18_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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 3 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 2 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 22 and name C ) (resid 23 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 23 and name N ) (resid 23 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 23 and name C ) (resid 24 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 24 and name N ) (resid 24 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 48 and name C ) (resid 49 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 49 and name N ) (resid 49 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 49 and name C ) (resid 50 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 50 and name N ) (resid 50 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 50 and name C ) (resid 51 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 51 and name N ) (resid 51 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 51 and name C ) (resid 52 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 52 and name N ) (resid 52 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 52 and name C ) (resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 53 and name N ) (resid 53 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 73 and name C ) (resid 74 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 74 and name N ) (resid 74 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 74 and name C ) (resid 75 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 75 and name N ) (resid 75 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 75 and name C ) (resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 76 and name N ) (resid 76 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 83 and name C ) (resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 84 and name N ) (resid 84 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 84 and name C ) (resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 85 and name N ) (resid 85 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 85 and name C ) (resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 86 and name N ) (resid 86 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 99 and name C ) (resid 100 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 100 and name N ) (resid 100 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 100 and name C ) (resid 101 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 101 and name N ) (resid 101 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 101 and name C ) (resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 102 and name N ) (resid 102 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 107 and name C ) (resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 108 and name N ) (resid 108 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 108 and name C ) (resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 109 and name N ) (resid 109 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5547 SELRPN: 1 atoms have been selected out of 5547 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 5547 SELRPN: 1 atoms have been selected out of 5547 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: 3567 atoms have been selected out of 5547 SELRPN: 3567 atoms have been selected out of 5547 SELRPN: 3567 atoms have been selected out of 5547 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 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 5547 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10701 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9669 exclusions and 5057 interactions(1-4) NBONDS: found 563360 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7725.524 grad(E)=10.436 E(BOND)=17.144 E(ANGL)=14.070 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=741.467 E(ELEC)=-9238.479 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7814.449 grad(E)=8.795 E(BOND)=21.553 E(ANGL)=20.544 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=733.064 E(ELEC)=-9329.885 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7952.278 grad(E)=7.948 E(BOND)=109.945 E(ANGL)=147.115 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=704.725 E(ELEC)=-9654.337 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8114.920 grad(E)=6.356 E(BOND)=233.297 E(ANGL)=70.919 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=682.761 E(ELEC)=-9842.171 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8184.680 grad(E)=6.824 E(BOND)=461.245 E(ANGL)=23.785 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=658.683 E(ELEC)=-10068.668 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8407.314 grad(E)=6.244 E(BOND)=501.605 E(ANGL)=26.020 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=661.074 E(ELEC)=-10336.288 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8556.439 grad(E)=8.598 E(BOND)=805.324 E(ANGL)=45.451 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=679.681 E(ELEC)=-10827.169 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8929.244 grad(E)=11.579 E(BOND)=662.647 E(ANGL)=103.916 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=722.216 E(ELEC)=-11158.298 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8929.246 grad(E)=11.557 E(BOND)=662.659 E(ANGL)=103.313 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=722.048 E(ELEC)=-11157.541 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9325.592 grad(E)=9.346 E(BOND)=642.023 E(ANGL)=95.034 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=767.101 E(ELEC)=-11570.024 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9326.695 grad(E)=9.015 E(BOND)=636.376 E(ANGL)=83.423 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=763.453 E(ELEC)=-11550.221 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9475.972 grad(E)=7.394 E(BOND)=392.347 E(ANGL)=63.280 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=751.639 E(ELEC)=-11423.513 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9483.541 grad(E)=6.369 E(BOND)=424.411 E(ANGL)=44.872 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=753.372 E(ELEC)=-11446.472 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9552.308 grad(E)=5.568 E(BOND)=334.831 E(ANGL)=27.226 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=750.352 E(ELEC)=-11404.991 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9570.979 grad(E)=6.176 E(BOND)=279.242 E(ANGL)=30.611 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=748.280 E(ELEC)=-11369.386 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9627.875 grad(E)=6.697 E(BOND)=213.661 E(ANGL)=114.563 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=733.299 E(ELEC)=-11429.671 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9631.704 grad(E)=6.030 E(BOND)=224.082 E(ANGL)=85.522 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=735.995 E(ELEC)=-11417.576 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9719.003 grad(E)=5.787 E(BOND)=182.424 E(ANGL)=81.987 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=729.320 E(ELEC)=-11453.009 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9814.527 grad(E)=7.358 E(BOND)=180.521 E(ANGL)=84.258 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=724.188 E(ELEC)=-11543.769 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10017.737 grad(E)=7.896 E(BOND)=318.907 E(ANGL)=58.675 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=701.373 E(ELEC)=-11836.965 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10020.361 grad(E)=8.360 E(BOND)=347.034 E(ANGL)=66.067 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=700.710 E(ELEC)=-11874.445 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- NBONDS: found 563510 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10098.951 grad(E)=7.991 E(BOND)=665.446 E(ANGL)=73.954 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=675.085 E(ELEC)=-12253.710 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10148.638 grad(E)=5.682 E(BOND)=507.372 E(ANGL)=30.599 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=681.860 E(ELEC)=-12108.743 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10189.595 grad(E)=5.320 E(BOND)=452.869 E(ANGL)=29.759 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=679.424 E(ELEC)=-12091.922 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10218.331 grad(E)=5.874 E(BOND)=391.520 E(ANGL)=36.352 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=675.670 E(ELEC)=-12062.148 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10267.580 grad(E)=7.189 E(BOND)=324.244 E(ANGL)=81.705 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=689.893 E(ELEC)=-12103.697 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10272.937 grad(E)=6.254 E(BOND)=336.271 E(ANGL)=58.374 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=686.010 E(ELEC)=-12093.866 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10350.671 grad(E)=6.038 E(BOND)=300.677 E(ANGL)=65.922 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=710.629 E(ELEC)=-12168.173 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10367.864 grad(E)=6.727 E(BOND)=300.330 E(ANGL)=83.706 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=735.305 E(ELEC)=-12227.479 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10400.025 grad(E)=7.768 E(BOND)=277.543 E(ANGL)=65.884 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=756.378 E(ELEC)=-12240.105 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10424.289 grad(E)=5.657 E(BOND)=281.499 E(ANGL)=41.692 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=747.264 E(ELEC)=-12235.018 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10468.409 grad(E)=5.323 E(BOND)=294.722 E(ANGL)=37.426 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=754.694 E(ELEC)=-12295.525 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-10536.281 grad(E)=6.424 E(BOND)=413.659 E(ANGL)=54.678 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=792.355 E(ELEC)=-12537.248 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- NBONDS: found 563811 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0010 ----------------------- | Etotal =-10548.337 grad(E)=8.526 E(BOND)=606.416 E(ANGL)=91.187 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=873.245 E(ELEC)=-12859.459 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0005 ----------------------- | Etotal =-10598.886 grad(E)=6.061 E(BOND)=491.448 E(ANGL)=46.067 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=829.488 E(ELEC)=-12706.163 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10678.193 grad(E)=5.550 E(BOND)=403.201 E(ANGL)=32.487 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=856.563 E(ELEC)=-12710.718 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10692.453 grad(E)=6.286 E(BOND)=367.923 E(ANGL)=37.255 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=875.553 E(ELEC)=-12713.458 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-10736.165 grad(E)=7.203 E(BOND)=319.550 E(ANGL)=93.898 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=912.145 E(ELEC)=-12802.032 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-10754.932 grad(E)=5.815 E(BOND)=323.667 E(ANGL)=53.904 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=898.256 E(ELEC)=-12771.033 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10806.865 grad(E)=5.345 E(BOND)=257.505 E(ANGL)=53.400 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=876.041 E(ELEC)=-12734.086 | | E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- 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 5547 CNSsolve> do (refx=x) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refy=y) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refz=z) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2176 atoms have been selected out of 5547 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16641 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9669 exclusions and 5057 interactions(1-4) NBONDS: found 563919 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10806.865 grad(E)=5.345 E(BOND)=257.505 E(ANGL)=53.400 | | E(DIHE)=736.455 E(IMPR)=0.194 E(VDW )=876.041 E(ELEC)=-12734.086 | | E(HARM)=0.000 E(CDIH)=0.021 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10816.578 grad(E)=5.045 E(BOND)=256.001 E(ANGL)=52.676 | | E(DIHE)=736.185 E(IMPR)=0.192 E(VDW )=873.928 E(ELEC)=-12739.124 | | E(HARM)=0.001 E(CDIH)=0.020 E(NOE )=3.542 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-10878.199 grad(E)=3.455 E(BOND)=264.346 E(ANGL)=49.467 | | E(DIHE)=733.770 E(IMPR)=0.214 E(VDW )=855.284 E(ELEC)=-12784.465 | | E(HARM)=0.144 E(CDIH)=0.034 E(NOE )=3.006 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-10894.101 grad(E)=4.526 E(BOND)=301.030 E(ANGL)=51.312 | | E(DIHE)=731.796 E(IMPR)=0.286 E(VDW )=840.356 E(ELEC)=-12821.996 | | E(HARM)=0.440 E(CDIH)=0.076 E(NOE )=2.599 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10996.286 grad(E)=3.456 E(BOND)=337.330 E(ANGL)=51.429 | | E(DIHE)=727.968 E(IMPR)=0.937 E(VDW )=806.734 E(ELEC)=-12923.983 | | E(HARM)=1.468 E(CDIH)=0.223 E(NOE )=1.609 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11064.716 grad(E)=5.288 E(BOND)=479.571 E(ANGL)=69.423 | | E(DIHE)=721.420 E(IMPR)=3.598 E(VDW )=754.638 E(ELEC)=-13100.219 | | E(HARM)=5.453 E(CDIH)=0.864 E(NOE )=0.536 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-11187.761 grad(E)=7.051 E(BOND)=601.201 E(ANGL)=127.198 | | E(DIHE)=710.456 E(IMPR)=14.456 E(VDW )=675.957 E(ELEC)=-13336.949 | | E(HARM)=19.048 E(CDIH)=0.736 E(NOE )=0.137 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0002 ----------------------- | Etotal =-11198.154 grad(E)=5.389 E(BOND)=547.531 E(ANGL)=108.399 | | E(DIHE)=712.682 E(IMPR)=11.448 E(VDW )=691.147 E(ELEC)=-13285.488 | | E(HARM)=15.218 E(CDIH)=0.729 E(NOE )=0.181 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11337.491 grad(E)=4.604 E(BOND)=486.590 E(ANGL)=180.176 | | E(DIHE)=702.767 E(IMPR)=25.540 E(VDW )=639.496 E(ELEC)=-13406.074 | | E(HARM)=32.991 E(CDIH)=0.865 E(NOE )=0.158 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11337.687 grad(E)=4.776 E(BOND)=487.749 E(ANGL)=183.962 | | E(DIHE)=702.435 E(IMPR)=26.198 E(VDW )=637.796 E(ELEC)=-13410.734 | | E(HARM)=33.846 E(CDIH)=0.902 E(NOE )=0.158 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-11427.791 grad(E)=4.484 E(BOND)=396.736 E(ANGL)=254.606 | | E(DIHE)=697.136 E(IMPR)=40.844 E(VDW )=599.218 E(ELEC)=-13470.406 | | E(HARM)=53.677 E(CDIH)=0.193 E(NOE )=0.205 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-11430.548 grad(E)=3.772 E(BOND)=398.070 E(ANGL)=241.628 | | E(DIHE)=697.831 E(IMPR)=38.486 E(VDW )=604.315 E(ELEC)=-13461.725 | | E(HARM)=50.410 E(CDIH)=0.238 E(NOE )=0.198 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-11491.841 grad(E)=3.186 E(BOND)=339.491 E(ANGL)=260.217 | | E(DIHE)=695.947 E(IMPR)=44.156 E(VDW )=580.268 E(ELEC)=-13473.052 | | E(HARM)=60.714 E(CDIH)=0.161 E(NOE )=0.256 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11492.105 grad(E)=3.397 E(BOND)=338.705 E(ANGL)=262.039 | | E(DIHE)=695.822 E(IMPR)=44.573 E(VDW )=578.676 E(ELEC)=-13473.838 | | E(HARM)=61.498 E(CDIH)=0.160 E(NOE )=0.261 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-11545.357 grad(E)=3.114 E(BOND)=319.167 E(ANGL)=263.874 | | E(DIHE)=694.468 E(IMPR)=46.855 E(VDW )=558.556 E(ELEC)=-13499.152 | | E(HARM)=70.460 E(CDIH)=0.029 E(NOE )=0.387 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11545.626 grad(E)=3.340 E(BOND)=320.741 E(ANGL)=264.560 | | E(DIHE)=694.375 E(IMPR)=47.045 E(VDW )=557.104 E(ELEC)=-13501.086 | | E(HARM)=71.210 E(CDIH)=0.027 E(NOE )=0.398 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-11615.148 grad(E)=3.025 E(BOND)=330.240 E(ANGL)=246.879 | | E(DIHE)=694.425 E(IMPR)=46.873 E(VDW )=540.109 E(ELEC)=-13554.962 | | E(HARM)=80.685 E(CDIH)=0.126 E(NOE )=0.479 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-11624.461 grad(E)=4.256 E(BOND)=352.566 E(ANGL)=244.999 | | E(DIHE)=694.662 E(IMPR)=47.013 E(VDW )=532.314 E(ELEC)=-13583.212 | | E(HARM)=86.451 E(CDIH)=0.218 E(NOE )=0.527 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-11704.619 grad(E)=3.501 E(BOND)=367.555 E(ANGL)=233.914 | | E(DIHE)=695.894 E(IMPR)=46.266 E(VDW )=518.755 E(ELEC)=-13672.404 | | E(HARM)=104.616 E(CDIH)=0.234 E(NOE )=0.553 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11704.637 grad(E)=3.553 E(BOND)=368.563 E(ANGL)=234.051 | | E(DIHE)=695.920 E(IMPR)=46.266 E(VDW )=518.604 E(ELEC)=-13673.756 | | E(HARM)=104.928 E(CDIH)=0.235 E(NOE )=0.553 | ------------------------------------------------------------------------------- NBONDS: found 564144 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-11756.282 grad(E)=3.247 E(BOND)=385.633 E(ANGL)=228.585 | | E(DIHE)=695.628 E(IMPR)=45.542 E(VDW )=509.836 E(ELEC)=-13742.059 | | E(HARM)=119.796 E(CDIH)=0.262 E(NOE )=0.496 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11756.554 grad(E)=3.022 E(BOND)=381.467 E(ANGL)=228.444 | | E(DIHE)=695.640 E(IMPR)=45.566 E(VDW )=510.304 E(ELEC)=-13737.431 | | E(HARM)=118.705 E(CDIH)=0.253 E(NOE )=0.499 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11801.435 grad(E)=2.640 E(BOND)=399.111 E(ANGL)=217.246 | | E(DIHE)=694.847 E(IMPR)=44.704 E(VDW )=502.915 E(ELEC)=-13790.017 | | E(HARM)=129.314 E(CDIH)=0.045 E(NOE )=0.399 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11803.213 grad(E)=3.191 E(BOND)=410.454 E(ANGL)=215.981 | | E(DIHE)=694.672 E(IMPR)=44.553 E(VDW )=501.416 E(ELEC)=-13802.796 | | E(HARM)=132.103 E(CDIH)=0.025 E(NOE )=0.378 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11854.403 grad(E)=2.998 E(BOND)=423.586 E(ANGL)=204.070 | | E(DIHE)=691.770 E(IMPR)=43.015 E(VDW )=492.932 E(ELEC)=-13856.828 | | E(HARM)=146.731 E(CDIH)=0.040 E(NOE )=0.280 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-11854.871 grad(E)=3.293 E(BOND)=428.403 E(ANGL)=203.924 | | E(DIHE)=691.493 E(IMPR)=42.895 E(VDW )=492.217 E(ELEC)=-13862.534 | | E(HARM)=148.416 E(CDIH)=0.043 E(NOE )=0.271 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11909.249 grad(E)=2.855 E(BOND)=409.028 E(ANGL)=206.328 | | E(DIHE)=687.876 E(IMPR)=41.535 E(VDW )=482.605 E(ELEC)=-13903.549 | | E(HARM)=166.629 E(CDIH)=0.081 E(NOE )=0.217 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11909.411 grad(E)=3.011 E(BOND)=409.858 E(ANGL)=207.203 | | E(DIHE)=687.696 E(IMPR)=41.486 E(VDW )=482.169 E(ELEC)=-13905.913 | | E(HARM)=167.777 E(CDIH)=0.095 E(NOE )=0.217 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-11943.509 grad(E)=3.325 E(BOND)=389.832 E(ANGL)=222.900 | | E(DIHE)=684.978 E(IMPR)=40.731 E(VDW )=478.117 E(ELEC)=-13946.168 | | E(HARM)=185.467 E(CDIH)=0.319 E(NOE )=0.314 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-11945.843 grad(E)=2.583 E(BOND)=386.856 E(ANGL)=218.151 | | E(DIHE)=685.486 E(IMPR)=40.826 E(VDW )=478.693 E(ELEC)=-13938.053 | | E(HARM)=181.676 E(CDIH)=0.237 E(NOE )=0.285 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11976.560 grad(E)=2.330 E(BOND)=369.901 E(ANGL)=224.967 | | E(DIHE)=683.550 E(IMPR)=40.645 E(VDW )=478.996 E(ELEC)=-13967.710 | | E(HARM)=192.262 E(CDIH)=0.443 E(NOE )=0.386 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11977.232 grad(E)=2.693 E(BOND)=370.645 E(ANGL)=226.797 | | E(DIHE)=683.232 E(IMPR)=40.639 E(VDW )=479.158 E(ELEC)=-13972.793 | | E(HARM)=194.180 E(CDIH)=0.504 E(NOE )=0.406 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12018.379 grad(E)=2.343 E(BOND)=358.303 E(ANGL)=231.770 | | E(DIHE)=680.680 E(IMPR)=40.961 E(VDW )=480.243 E(ELEC)=-14018.449 | | E(HARM)=207.269 E(CDIH)=0.252 E(NOE )=0.593 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12022.838 grad(E)=3.185 E(BOND)=362.685 E(ANGL)=236.971 | | E(DIHE)=679.576 E(IMPR)=41.237 E(VDW )=481.283 E(ELEC)=-14039.239 | | E(HARM)=213.730 E(CDIH)=0.221 E(NOE )=0.697 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12071.599 grad(E)=2.783 E(BOND)=372.872 E(ANGL)=247.006 | | E(DIHE)=675.985 E(IMPR)=42.953 E(VDW )=486.359 E(ELEC)=-14133.810 | | E(HARM)=235.617 E(CDIH)=0.337 E(NOE )=1.083 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12071.823 grad(E)=2.979 E(BOND)=375.891 E(ANGL)=248.474 | | E(DIHE)=675.743 E(IMPR)=43.112 E(VDW )=486.864 E(ELEC)=-14140.719 | | E(HARM)=237.344 E(CDIH)=0.353 E(NOE )=1.116 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12107.676 grad(E)=3.011 E(BOND)=408.555 E(ANGL)=254.299 | | E(DIHE)=673.096 E(IMPR)=45.721 E(VDW )=494.973 E(ELEC)=-14246.080 | | E(HARM)=260.359 E(CDIH)=0.056 E(NOE )=1.345 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12108.668 grad(E)=2.558 E(BOND)=399.413 E(ANGL)=252.418 | | E(DIHE)=673.446 E(IMPR)=45.308 E(VDW )=493.632 E(ELEC)=-14231.185 | | E(HARM)=256.921 E(CDIH)=0.070 E(NOE )=1.310 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12140.298 grad(E)=2.099 E(BOND)=407.686 E(ANGL)=249.629 | | E(DIHE)=671.899 E(IMPR)=46.878 E(VDW )=498.958 E(ELEC)=-14288.317 | | E(HARM)=271.726 E(CDIH)=0.015 E(NOE )=1.229 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12141.199 grad(E)=2.460 E(BOND)=413.450 E(ANGL)=250.019 | | E(DIHE)=671.607 E(IMPR)=47.227 E(VDW )=500.187 E(ELEC)=-14299.764 | | E(HARM)=274.849 E(CDIH)=0.012 E(NOE )=1.215 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refy=y) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refz=z) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16641 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12416.047 grad(E)=2.528 E(BOND)=413.450 E(ANGL)=250.019 | | E(DIHE)=671.607 E(IMPR)=47.227 E(VDW )=500.187 E(ELEC)=-14299.764 | | E(HARM)=0.000 E(CDIH)=0.012 E(NOE )=1.215 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12424.602 grad(E)=1.885 E(BOND)=407.749 E(ANGL)=248.281 | | E(DIHE)=671.530 E(IMPR)=47.215 E(VDW )=500.125 E(ELEC)=-14300.703 | | E(HARM)=0.007 E(CDIH)=0.006 E(NOE )=1.189 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12433.348 grad(E)=1.958 E(BOND)=404.612 E(ANGL)=245.269 | | E(DIHE)=671.348 E(IMPR)=47.196 E(VDW )=500.037 E(ELEC)=-14303.016 | | E(HARM)=0.080 E(CDIH)=0.000 E(NOE )=1.126 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12449.137 grad(E)=1.472 E(BOND)=396.189 E(ANGL)=240.989 | | E(DIHE)=671.120 E(IMPR)=47.314 E(VDW )=500.027 E(ELEC)=-14305.996 | | E(HARM)=0.209 E(CDIH)=0.010 E(NOE )=1.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12455.038 grad(E)=2.212 E(BOND)=395.602 E(ANGL)=238.592 | | E(DIHE)=670.902 E(IMPR)=47.494 E(VDW )=500.198 E(ELEC)=-14309.255 | | E(HARM)=0.490 E(CDIH)=0.062 E(NOE )=0.876 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12480.721 grad(E)=1.929 E(BOND)=385.127 E(ANGL)=238.497 | | E(DIHE)=670.762 E(IMPR)=48.474 E(VDW )=500.509 E(ELEC)=-14326.441 | | E(HARM)=1.494 E(CDIH)=0.231 E(NOE )=0.625 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12481.608 grad(E)=2.303 E(BOND)=385.857 E(ANGL)=239.887 | | E(DIHE)=670.758 E(IMPR)=48.738 E(VDW )=500.705 E(ELEC)=-14330.274 | | E(HARM)=1.820 E(CDIH)=0.325 E(NOE )=0.577 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12505.742 grad(E)=2.273 E(BOND)=390.700 E(ANGL)=252.857 | | E(DIHE)=670.337 E(IMPR)=50.918 E(VDW )=503.089 E(ELEC)=-14378.940 | | E(HARM)=4.356 E(CDIH)=0.556 E(NOE )=0.385 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12505.943 grad(E)=2.076 E(BOND)=388.809 E(ANGL)=251.211 | | E(DIHE)=670.364 E(IMPR)=50.715 E(VDW )=502.829 E(ELEC)=-14374.892 | | E(HARM)=4.091 E(CDIH)=0.532 E(NOE )=0.398 | ------------------------------------------------------------------------------- NBONDS: found 564612 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12527.390 grad(E)=1.930 E(BOND)=399.062 E(ANGL)=261.026 | | E(DIHE)=669.675 E(IMPR)=53.123 E(VDW )=507.431 E(ELEC)=-14425.242 | | E(HARM)=6.770 E(CDIH)=0.440 E(NOE )=0.324 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12527.548 grad(E)=2.101 E(BOND)=401.436 E(ANGL)=262.255 | | E(DIHE)=669.615 E(IMPR)=53.363 E(VDW )=507.911 E(ELEC)=-14429.950 | | E(HARM)=7.068 E(CDIH)=0.436 E(NOE )=0.318 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12551.055 grad(E)=2.177 E(BOND)=413.385 E(ANGL)=271.219 | | E(DIHE)=668.631 E(IMPR)=56.362 E(VDW )=516.258 E(ELEC)=-14488.374 | | E(HARM)=11.091 E(CDIH)=0.097 E(NOE )=0.276 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-12551.244 grad(E)=2.381 E(BOND)=416.158 E(ANGL)=272.459 | | E(DIHE)=668.539 E(IMPR)=56.672 E(VDW )=517.138 E(ELEC)=-14494.120 | | E(HARM)=11.555 E(CDIH)=0.081 E(NOE )=0.273 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12580.076 grad(E)=2.007 E(BOND)=423.511 E(ANGL)=283.151 | | E(DIHE)=667.096 E(IMPR)=59.906 E(VDW )=526.816 E(ELEC)=-14558.488 | | E(HARM)=17.576 E(CDIH)=0.067 E(NOE )=0.289 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12581.506 grad(E)=2.478 E(BOND)=430.106 E(ANGL)=287.602 | | E(DIHE)=666.724 E(IMPR)=60.856 E(VDW )=529.725 E(ELEC)=-14576.467 | | E(HARM)=19.563 E(CDIH)=0.086 E(NOE )=0.299 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12613.815 grad(E)=2.426 E(BOND)=433.950 E(ANGL)=301.221 | | E(DIHE)=664.468 E(IMPR)=64.658 E(VDW )=539.990 E(ELEC)=-14648.603 | | E(HARM)=30.046 E(CDIH)=0.056 E(NOE )=0.398 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12613.956 grad(E)=2.591 E(BOND)=435.694 E(ANGL)=302.666 | | E(DIHE)=664.318 E(IMPR)=64.940 E(VDW )=540.784 E(ELEC)=-14653.721 | | E(HARM)=30.899 E(CDIH)=0.056 E(NOE )=0.409 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12645.401 grad(E)=2.592 E(BOND)=431.466 E(ANGL)=316.714 | | E(DIHE)=661.689 E(IMPR)=68.417 E(VDW )=549.708 E(ELEC)=-14718.960 | | E(HARM)=45.016 E(CDIH)=0.019 E(NOE )=0.529 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12645.431 grad(E)=2.512 E(BOND)=430.856 E(ANGL)=316.128 | | E(DIHE)=661.765 E(IMPR)=68.307 E(VDW )=549.410 E(ELEC)=-14716.982 | | E(HARM)=44.541 E(CDIH)=0.019 E(NOE )=0.525 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12679.408 grad(E)=2.437 E(BOND)=421.374 E(ANGL)=321.822 | | E(DIHE)=659.213 E(IMPR)=70.933 E(VDW )=555.337 E(ELEC)=-14768.572 | | E(HARM)=59.820 E(CDIH)=0.107 E(NOE )=0.556 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-12680.179 grad(E)=2.829 E(BOND)=423.653 E(ANGL)=323.593 | | E(DIHE)=658.785 E(IMPR)=71.422 E(VDW )=556.552 E(ELEC)=-14777.689 | | E(HARM)=62.798 E(CDIH)=0.142 E(NOE )=0.565 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12723.566 grad(E)=2.494 E(BOND)=409.919 E(ANGL)=326.857 | | E(DIHE)=655.462 E(IMPR)=74.033 E(VDW )=564.794 E(ELEC)=-14839.563 | | E(HARM)=84.282 E(CDIH)=0.145 E(NOE )=0.505 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-12726.359 grad(E)=3.170 E(BOND)=413.089 E(ANGL)=330.232 | | E(DIHE)=654.447 E(IMPR)=74.988 E(VDW )=568.055 E(ELEC)=-14860.047 | | E(HARM)=92.202 E(CDIH)=0.183 E(NOE )=0.491 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12770.047 grad(E)=2.807 E(BOND)=406.233 E(ANGL)=336.336 | | E(DIHE)=651.247 E(IMPR)=77.827 E(VDW )=584.840 E(ELEC)=-14954.428 | | E(HARM)=127.401 E(CDIH)=0.088 E(NOE )=0.409 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12770.194 grad(E)=2.653 E(BOND)=404.849 E(ANGL)=335.518 | | E(DIHE)=651.406 E(IMPR)=77.651 E(VDW )=583.803 E(ELEC)=-14949.212 | | E(HARM)=125.288 E(CDIH)=0.090 E(NOE )=0.412 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-12803.307 grad(E)=2.387 E(BOND)=413.918 E(ANGL)=334.082 | | E(DIHE)=650.022 E(IMPR)=77.677 E(VDW )=593.310 E(ELEC)=-15022.536 | | E(HARM)=149.825 E(CDIH)=0.004 E(NOE )=0.392 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-12803.621 grad(E)=2.619 E(BOND)=417.367 E(ANGL)=334.425 | | E(DIHE)=649.885 E(IMPR)=77.698 E(VDW )=594.422 E(ELEC)=-15030.448 | | E(HARM)=152.632 E(CDIH)=0.005 E(NOE )=0.392 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12834.468 grad(E)=2.563 E(BOND)=445.677 E(ANGL)=329.148 | | E(DIHE)=648.334 E(IMPR)=76.194 E(VDW )=602.911 E(ELEC)=-15117.611 | | E(HARM)=180.442 E(CDIH)=0.028 E(NOE )=0.411 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12834.547 grad(E)=2.439 E(BOND)=443.109 E(ANGL)=329.161 | | E(DIHE)=648.404 E(IMPR)=76.255 E(VDW )=602.455 E(ELEC)=-15113.386 | | E(HARM)=179.024 E(CDIH)=0.023 E(NOE )=0.407 | ------------------------------------------------------------------------------- NBONDS: found 565491 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12862.455 grad(E)=2.258 E(BOND)=464.192 E(ANGL)=317.382 | | E(DIHE)=647.836 E(IMPR)=74.174 E(VDW )=606.558 E(ELEC)=-15175.417 | | E(HARM)=202.303 E(CDIH)=0.144 E(NOE )=0.374 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12862.546 grad(E)=2.383 E(BOND)=466.654 E(ANGL)=316.947 | | E(DIHE)=647.806 E(IMPR)=74.064 E(VDW )=606.859 E(ELEC)=-15179.195 | | E(HARM)=203.788 E(CDIH)=0.157 E(NOE )=0.373 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-12889.418 grad(E)=2.260 E(BOND)=458.060 E(ANGL)=308.988 | | E(DIHE)=647.011 E(IMPR)=72.888 E(VDW )=610.146 E(ELEC)=-15214.981 | | E(HARM)=227.933 E(CDIH)=0.220 E(NOE )=0.317 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12889.437 grad(E)=2.316 E(BOND)=458.323 E(ANGL)=308.917 | | E(DIHE)=646.994 E(IMPR)=72.864 E(VDW )=610.260 E(ELEC)=-15215.946 | | E(HARM)=228.614 E(CDIH)=0.222 E(NOE )=0.317 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12910.500 grad(E)=2.385 E(BOND)=428.677 E(ANGL)=301.132 | | E(DIHE)=646.092 E(IMPR)=72.518 E(VDW )=616.565 E(ELEC)=-15229.094 | | E(HARM)=253.100 E(CDIH)=0.171 E(NOE )=0.340 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-12911.061 grad(E)=2.056 E(BOND)=430.263 E(ANGL)=301.552 | | E(DIHE)=646.196 E(IMPR)=72.529 E(VDW )=615.580 E(ELEC)=-15227.260 | | E(HARM)=249.570 E(CDIH)=0.174 E(NOE )=0.334 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-12929.583 grad(E)=1.672 E(BOND)=407.226 E(ANGL)=294.672 | | E(DIHE)=645.897 E(IMPR)=72.474 E(VDW )=620.118 E(ELEC)=-15236.283 | | E(HARM)=265.897 E(CDIH)=0.047 E(NOE )=0.369 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-12929.844 grad(E)=1.843 E(BOND)=405.790 E(ANGL)=294.137 | | E(DIHE)=645.867 E(IMPR)=72.487 E(VDW )=620.795 E(ELEC)=-15237.499 | | E(HARM)=268.163 E(CDIH)=0.039 E(NOE )=0.377 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-12942.797 grad(E)=2.020 E(BOND)=396.659 E(ANGL)=290.158 | | E(DIHE)=645.483 E(IMPR)=72.837 E(VDW )=623.927 E(ELEC)=-15254.139 | | E(HARM)=281.762 E(CDIH)=0.042 E(NOE )=0.473 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-12942.932 grad(E)=1.851 E(BOND)=396.479 E(ANGL)=290.297 | | E(DIHE)=645.514 E(IMPR)=72.796 E(VDW )=623.609 E(ELEC)=-15252.602 | | E(HARM)=280.475 E(CDIH)=0.040 E(NOE )=0.461 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12960.243 grad(E)=1.558 E(BOND)=409.869 E(ANGL)=287.593 | | E(DIHE)=644.453 E(IMPR)=72.839 E(VDW )=623.856 E(ELEC)=-15291.537 | | E(HARM)=292.093 E(CDIH)=0.016 E(NOE )=0.577 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refy=y) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refz=z) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (mass = 100) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (fbeta = 0) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5547 atoms have been selected out of 5547 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 = $kharm) (not name h* ) SELRPN: 2176 atoms have been selected out of 5547 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.15216 -26.37355 23.43413 velocity [A/ps] : -0.01496 -0.00341 -0.01673 ang. mom. [amu A/ps] : -50933.27285 -76874.98186 -40958.92690 kin. ener. [Kcal/mol] : 0.34157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.15216 -26.37355 23.43413 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)=-11596.476 E(kin)=1655.860 temperature=100.146 | | Etotal =-13252.336 grad(E)=1.602 E(BOND)=409.869 E(ANGL)=287.593 | | E(DIHE)=644.453 E(IMPR)=72.839 E(VDW )=623.856 E(ELEC)=-15291.537 | | E(HARM)=0.000 E(CDIH)=0.016 E(NOE )=0.577 | ------------------------------------------------------------------------------- NBONDS: found 565858 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-10446.569 E(kin)=1385.274 temperature=83.781 | | Etotal =-11831.843 grad(E)=13.500 E(BOND)=839.076 E(ANGL)=593.046 | | E(DIHE)=643.398 E(IMPR)=91.149 E(VDW )=658.688 E(ELEC)=-15197.548 | | E(HARM)=538.752 E(CDIH)=0.022 E(NOE )=1.575 | ------------------------------------------------------------------------------- NBONDS: found 566300 intra-atom interactions NBONDS: found 566660 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-10213.910 E(kin)=1567.828 temperature=94.822 | | Etotal =-11781.738 grad(E)=15.226 E(BOND)=798.756 E(ANGL)=718.080 | | E(DIHE)=641.467 E(IMPR)=112.174 E(VDW )=636.309 E(ELEC)=-15254.031 | | E(HARM)=562.705 E(CDIH)=1.129 E(NOE )=1.672 | ------------------------------------------------------------------------------- NBONDS: found 566700 intra-atom interactions NBONDS: found 566623 intra-atom interactions NBONDS: found 566354 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-10344.059 E(kin)=1517.127 temperature=91.756 | | Etotal =-11861.186 grad(E)=15.633 E(BOND)=836.357 E(ANGL)=657.924 | | E(DIHE)=643.630 E(IMPR)=98.805 E(VDW )=712.151 E(ELEC)=-15306.225 | | E(HARM)=494.685 E(CDIH)=0.300 E(NOE )=1.187 | ------------------------------------------------------------------------------- %atoms " -22 -ILE -HG23" and " -29 -SER -HG " only 1.49 A apart NBONDS: found 566254 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 566161 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-10368.879 E(kin)=1760.019 temperature=106.446 | | Etotal =-12128.899 grad(E)=12.715 E(BOND)=735.413 E(ANGL)=573.347 | | E(DIHE)=644.691 E(IMPR)=96.697 E(VDW )=614.009 E(ELEC)=-15283.308 | | E(HARM)=488.973 E(CDIH)=0.068 E(NOE )=1.211 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.15261 -26.37680 23.43437 velocity [A/ps] : -0.00668 -0.01070 0.01078 ang. mom. [amu A/ps] : 187272.51653 16622.35390 66976.00582 kin. ener. [Kcal/mol] : 0.18250 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refy=y) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refz=z) (all) SELRPN: 5547 atoms have been selected out of 5547 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 = $kharm) (not name h* ) SELRPN: 2176 atoms have been selected out of 5547 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.15261 -26.37680 23.43437 velocity [A/ps] : -0.01228 -0.02541 0.00495 ang. mom. [amu A/ps] : -95858.48776 22731.47991 -21803.78277 kin. ener. [Kcal/mol] : 0.54435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.15261 -26.37680 23.43437 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)=-9318.399 E(kin)=3299.473 temperature=199.552 | | Etotal =-12617.872 grad(E)=12.442 E(BOND)=735.413 E(ANGL)=573.347 | | E(DIHE)=644.691 E(IMPR)=96.697 E(VDW )=614.009 E(ELEC)=-15283.308 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=1.211 | ------------------------------------------------------------------------------- NBONDS: found 566026 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7538.935 E(kin)=2928.344 temperature=177.106 | | Etotal =-10467.279 grad(E)=20.898 E(BOND)=1271.746 E(ANGL)=922.766 | | E(DIHE)=644.792 E(IMPR)=113.609 E(VDW )=675.949 E(ELEC)=-15112.887 | | E(HARM)=1012.555 E(CDIH)=0.423 E(NOE )=3.767 | ------------------------------------------------------------------------------- NBONDS: found 566437 intra-atom interactions NBONDS: found 566940 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-7084.277 E(kin)=3149.959 temperature=190.509 | | Etotal =-10234.236 grad(E)=22.695 E(BOND)=1269.914 E(ANGL)=1112.160 | | E(DIHE)=645.428 E(IMPR)=134.141 E(VDW )=622.009 E(ELEC)=-14943.786 | | E(HARM)=923.181 E(CDIH)=1.032 E(NOE )=1.686 | ------------------------------------------------------------------------------- NBONDS: found 567217 intra-atom interactions NBONDS: found 566896 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-7163.143 E(kin)=3098.076 temperature=187.371 | | Etotal =-10261.219 grad(E)=23.645 E(BOND)=1431.221 E(ANGL)=1037.531 | | E(DIHE)=650.400 E(IMPR)=117.631 E(VDW )=739.144 E(ELEC)=-15108.247 | | E(HARM)=868.703 E(CDIH)=0.461 E(NOE )=1.935 | ------------------------------------------------------------------------------- NBONDS: found 566533 intra-atom interactions NBONDS: found 566210 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-7192.249 E(kin)=3589.613 temperature=217.099 | | Etotal =-10781.862 grad(E)=20.140 E(BOND)=934.726 E(ANGL)=917.331 | | E(DIHE)=660.389 E(IMPR)=113.749 E(VDW )=662.705 E(ELEC)=-14900.548 | | E(HARM)=824.685 E(CDIH)=1.124 E(NOE )=3.974 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.15006 -26.37673 23.43076 velocity [A/ps] : -0.00283 -0.00520 -0.00428 ang. mom. [amu A/ps] :-301828.32829 20738.17171-170717.81677 kin. ener. [Kcal/mol] : 0.03536 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refy=y) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refz=z) (all) SELRPN: 5547 atoms have been selected out of 5547 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 = $kharm) (not name h* ) SELRPN: 2176 atoms have been selected out of 5547 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.15006 -26.37673 23.43076 velocity [A/ps] : 0.01809 -0.00723 0.00883 ang. mom. [amu A/ps] :-169816.85520-193707.27050-210637.72738 kin. ener. [Kcal/mol] : 0.30327 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.15006 -26.37673 23.43076 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)=-6680.326 E(kin)=4926.221 temperature=297.937 | | Etotal =-11606.547 grad(E)=19.747 E(BOND)=934.726 E(ANGL)=917.331 | | E(DIHE)=660.389 E(IMPR)=113.749 E(VDW )=662.705 E(ELEC)=-14900.548 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=3.974 | ------------------------------------------------------------------------------- NBONDS: found 566101 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-4375.726 E(kin)=4377.912 temperature=264.776 | | Etotal =-8753.638 grad(E)=27.572 E(BOND)=1851.975 E(ANGL)=1347.152 | | E(DIHE)=655.809 E(IMPR)=130.383 E(VDW )=607.216 E(ELEC)=-14765.365 | | E(HARM)=1413.396 E(CDIH)=1.598 E(NOE )=4.197 | ------------------------------------------------------------------------------- NBONDS: found 566173 intra-atom interactions NBONDS: found 566737 intra-atom interactions NBONDS: found 566850 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-3853.728 E(kin)=4753.036 temperature=287.463 | | Etotal =-8606.763 grad(E)=28.737 E(BOND)=1768.394 E(ANGL)=1484.927 | | E(DIHE)=661.211 E(IMPR)=149.580 E(VDW )=712.877 E(ELEC)=-14694.988 | | E(HARM)=1305.653 E(CDIH)=0.508 E(NOE )=5.076 | ------------------------------------------------------------------------------- NBONDS: found 566791 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-3865.662 E(kin)=4778.071 temperature=288.977 | | Etotal =-8643.733 grad(E)=29.248 E(BOND)=1822.153 E(ANGL)=1417.610 | | E(DIHE)=664.752 E(IMPR)=118.905 E(VDW )=718.887 E(ELEC)=-14642.168 | | E(HARM)=1251.249 E(CDIH)=0.281 E(NOE )=4.600 | ------------------------------------------------------------------------------- NBONDS: found 566717 intra-atom interactions NBONDS: found 566434 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-3926.396 E(kin)=5400.392 temperature=326.615 | | Etotal =-9326.788 grad(E)=25.406 E(BOND)=1439.883 E(ANGL)=1219.729 | | E(DIHE)=668.696 E(IMPR)=127.583 E(VDW )=683.886 E(ELEC)=-14669.852 | | E(HARM)=1198.809 E(CDIH)=1.390 E(NOE )=3.088 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14818 -26.37728 23.43408 velocity [A/ps] : 0.01066 0.00205 0.01036 ang. mom. [amu A/ps] : -60100.61774 -47395.06681-274171.97377 kin. ener. [Kcal/mol] : 0.14929 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refy=y) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refz=z) (all) SELRPN: 5547 atoms have been selected out of 5547 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 = $kharm) (not name h* ) SELRPN: 2176 atoms have been selected out of 5547 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14818 -26.37728 23.43408 velocity [A/ps] : 0.00942 0.05803 0.00823 ang. mom. [amu A/ps] : 94282.75870 -17951.60860 258613.36059 kin. ener. [Kcal/mol] : 2.33582 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14818 -26.37728 23.43408 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)=-3843.389 E(kin)=6682.208 temperature=404.139 | | Etotal =-10525.597 grad(E)=24.921 E(BOND)=1439.883 E(ANGL)=1219.729 | | E(DIHE)=668.696 E(IMPR)=127.583 E(VDW )=683.886 E(ELEC)=-14669.852 | | E(HARM)=0.000 E(CDIH)=1.390 E(NOE )=3.088 | ------------------------------------------------------------------------------- %atoms "WAT1-504 -TIP3-H1 " and "WAT1-652 -TIP3-H2 " only 1.33 A apart NBONDS: found 566267 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-1051-TIP3-H2 " and "WAT1-1055-TIP3-H1 " only 1.41 A apart NBONDS: found 566314 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1188.741 E(kin)=5932.993 temperature=358.827 | | Etotal =-7121.734 grad(E)=31.925 E(BOND)=2236.177 E(ANGL)=1710.579 | | E(DIHE)=671.862 E(IMPR)=136.015 E(VDW )=592.984 E(ELEC)=-14313.244 | | E(HARM)=1835.835 E(CDIH)=3.103 E(NOE )=4.954 | ------------------------------------------------------------------------------- %atoms "WAT1-789 -TIP3-H1 " and "WAT1-812 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-1051-TIP3-H2 " and "WAT1-1055-TIP3-H1 " only 1.31 A apart NBONDS: found 566497 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.46 A apart NBONDS: found 566776 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-442.783 E(kin)=6390.026 temperature=386.468 | | Etotal =-6832.809 grad(E)=33.934 E(BOND)=2284.656 E(ANGL)=1901.156 | | E(DIHE)=667.119 E(IMPR)=160.463 E(VDW )=707.444 E(ELEC)=-14205.479 | | E(HARM)=1642.507 E(CDIH)=0.029 E(NOE )=9.296 | ------------------------------------------------------------------------------- %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.43 A apart %atoms "WAT1-1050-TIP3-H1 " and "WAT1-1051-TIP3-H2 " only 1.36 A apart NBONDS: found 566748 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-144 -TIP3-H2 " and "WAT1-146 -TIP3-H2 " only 1.49 A apart NBONDS: found 566756 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.41 A apart %atoms "WAT1-144 -TIP3-H2 " and "WAT1-146 -TIP3-H2 " only 1.48 A apart NBONDS: found 566490 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-475.196 E(kin)=6394.725 temperature=386.752 | | Etotal =-6869.921 grad(E)=34.730 E(BOND)=2466.436 E(ANGL)=1902.329 | | E(DIHE)=672.327 E(IMPR)=141.754 E(VDW )=746.111 E(ELEC)=-14418.635 | | E(HARM)=1608.923 E(CDIH)=3.859 E(NOE )=6.975 | ------------------------------------------------------------------------------- %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.44 A apart %atoms "WAT1-1072-TIP3-H2 " and "WAT1-1110-TIP3-H2 " only 1.48 A apart NBONDS: found 566533 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 566675 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-554.720 E(kin)=7075.516 temperature=427.926 | | Etotal =-7630.235 grad(E)=31.932 E(BOND)=1716.734 E(ANGL)=1728.838 | | E(DIHE)=670.993 E(IMPR)=144.878 E(VDW )=665.941 E(ELEC)=-14069.803 | | E(HARM)=1506.358 E(CDIH)=0.014 E(NOE )=5.812 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.15016 -26.37574 23.43609 velocity [A/ps] : -0.00126 -0.02664 0.04009 ang. mom. [amu A/ps] : 62193.78150-286838.62309-155462.29430 kin. ener. [Kcal/mol] : 1.53684 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refy=y) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refz=z) (all) SELRPN: 5547 atoms have been selected out of 5547 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 = $kharm) (not name h* ) SELRPN: 2176 atoms have been selected out of 5547 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.15016 -26.37574 23.43609 velocity [A/ps] : -0.01356 0.01199 0.04352 ang. mom. [amu A/ps] :-418196.12829 102480.85136 24752.13054 kin. ener. [Kcal/mol] : 1.47271 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.15016 -26.37574 23.43609 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)=-836.438 E(kin)=8300.155 temperature=501.992 | | Etotal =-9136.593 grad(E)=31.449 E(BOND)=1716.734 E(ANGL)=1728.838 | | E(DIHE)=670.993 E(IMPR)=144.878 E(VDW )=665.941 E(ELEC)=-14069.803 | | E(HARM)=0.000 E(CDIH)=0.014 E(NOE )=5.812 | ------------------------------------------------------------------------------- %atoms "WAT1-651 -TIP3-H2 " and "WAT1-663 -TIP3-H1 " only 1.48 A apart NBONDS: found 566485 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.35 A apart %atoms "WAT1-651 -TIP3-H2 " and "WAT1-663 -TIP3-H1 " only 1.45 A apart NBONDS: found 566745 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=2012.434 E(kin)=7534.727 temperature=455.699 | | Etotal =-5522.293 grad(E)=37.283 E(BOND)=3009.423 E(ANGL)=2048.706 | | E(DIHE)=673.108 E(IMPR)=142.700 E(VDW )=599.631 E(ELEC)=-14114.018 | | E(HARM)=2109.028 E(CDIH)=1.462 E(NOE )=7.667 | ------------------------------------------------------------------------------- %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.28 A apart NBONDS: found 566978 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 567528 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=2873.956 E(kin)=8097.460 temperature=489.733 | | Etotal =-5223.503 grad(E)=38.235 E(BOND)=2828.092 E(ANGL)=2297.891 | | E(DIHE)=668.190 E(IMPR)=161.178 E(VDW )=614.754 E(ELEC)=-13756.216 | | E(HARM)=1949.874 E(CDIH)=1.790 E(NOE )=10.944 | ------------------------------------------------------------------------------- NBONDS: found 567632 intra-atom interactions NBONDS: found 567376 intra-atom interactions %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.49 A apart %atoms "WAT1-969 -TIP3-H2 " and "WAT1-973 -TIP3-H1 " only 1.39 A apart NBONDS: found 567189 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=3002.686 E(kin)=8188.428 temperature=495.235 | | Etotal =-5185.742 grad(E)=38.891 E(BOND)=2854.606 E(ANGL)=2267.486 | | E(DIHE)=670.953 E(IMPR)=147.781 E(VDW )=725.203 E(ELEC)=-13819.874 | | E(HARM)=1955.768 E(CDIH)=3.420 E(NOE )=8.914 | ------------------------------------------------------------------------------- %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.44 A apart %atoms "WAT1-800 -TIP3-OH2 " and "WAT1-810 -TIP3-H2 " only 1.48 A apart NBONDS: found 566972 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.44 A apart %atoms "WAT1-808 -TIP3-H2 " and "WAT1-1142-TIP3-H2 " only 1.48 A apart NBONDS: found 566635 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=2840.176 E(kin)=8807.478 temperature=532.675 | | Etotal =-5967.303 grad(E)=36.246 E(BOND)=2441.260 E(ANGL)=2103.240 | | E(DIHE)=685.671 E(IMPR)=151.622 E(VDW )=689.973 E(ELEC)=-13839.860 | | E(HARM)=1791.363 E(CDIH)=1.800 E(NOE )=7.629 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.01091 -0.04275 0.03440 ang. mom. [amu A/ps] : 241672.85658-162542.93946 9548.52659 kin. ener. [Kcal/mol] : 2.07431 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refy=y) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (refz=z) (all) SELRPN: 5547 atoms have been selected out of 5547 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, $kharm - 4)) CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* -- refinement at high T: -- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 IGROup> end CNSsolve> CNSsolve> do (harm = 0) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.00805 0.03922 0.01704 ang. mom. [amu A/ps] : 161201.71993-115995.89630 -92347.59054 kin. ener. [Kcal/mol] : 1.25497 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 9669 exclusions and 5057 interactions(1-4) %atoms "WAT1-808 -TIP3-H2 " and "WAT1-1142-TIP3-H2 " only 1.49 A apart NBONDS: found 566488 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1173.215 E(kin)=8246.209 temperature=498.730 | | Etotal =-7072.994 grad(E)=35.747 E(BOND)=2441.260 E(ANGL)=2103.240 | | E(DIHE)=1371.343 E(IMPR)=151.622 E(VDW )=689.973 E(ELEC)=-13839.860 | | E(HARM)=0.000 E(CDIH)=1.800 E(NOE )=7.629 | ------------------------------------------------------------------------------- %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.47 A apart %atoms "WAT1-553 -TIP3-H1 " and "WAT1-1040-TIP3-OH2 " only 1.50 A apart %atoms "WAT1-631 -TIP3-H2 " and "WAT1-650 -TIP3-H2 " only 1.45 A apart NBONDS: found 566576 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 566912 intra-atom interactions %atoms "WAT1-712 -TIP3-H2 " and "WAT1-762 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-828 -TIP3-H2 " and "WAT1-856 -TIP3-H1 " only 1.40 A apart NBONDS: found 567144 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1866.179 E(kin)=8353.152 temperature=505.198 | | Etotal =-6486.973 grad(E)=36.408 E(BOND)=2482.991 E(ANGL)=2344.791 | | E(DIHE)=1308.746 E(IMPR)=154.619 E(VDW )=688.578 E(ELEC)=-13481.832 | | E(HARM)=0.000 E(CDIH)=4.212 E(NOE )=10.922 | ------------------------------------------------------------------------------- %atoms "WAT1-144 -TIP3-H2 " and "WAT1-146 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-828 -TIP3-H2 " and "WAT1-856 -TIP3-H1 " only 1.41 A apart NBONDS: found 567399 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 567691 intra-atom interactions %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.45 A apart %atoms "WAT1-257 -TIP3-OH2 " and "WAT1-712 -TIP3-H2 " only 1.49 A apart NBONDS: found 567961 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=1461.692 E(kin)=8204.930 temperature=496.233 | | Etotal =-6743.238 grad(E)=35.239 E(BOND)=2542.086 E(ANGL)=2241.866 | | E(DIHE)=1271.366 E(IMPR)=172.251 E(VDW )=440.313 E(ELEC)=-13431.037 | | E(HARM)=0.000 E(CDIH)=0.542 E(NOE )=19.375 | ------------------------------------------------------------------------------- %atoms " -36 -ASP -OD1 " and "WAT1-978 -TIP3-H1 " only 1.47 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.35 A apart %atoms " -126 -LEU -OT2 " and "WAT1-275 -TIP3-H2 " only 1.46 A apart NBONDS: found 568354 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.31 A apart %atoms "WAT1-287 -TIP3-OH2 " and "WAT1-289 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-932 -TIP3-H2 " and "WAT1-977 -TIP3-OH2 " only 1.49 A apart NBONDS: found 568985 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.33 A apart %atoms " -90 -SER -O " and "WAT1-29 -TIP3-H2 " only 1.36 A apart NBONDS: found 569657 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=1509.668 E(kin)=8381.109 temperature=506.889 | | Etotal =-6871.441 grad(E)=36.344 E(BOND)=2272.643 E(ANGL)=2340.709 | | E(DIHE)=1259.061 E(IMPR)=182.808 E(VDW )=426.894 E(ELEC)=-13387.970 | | E(HARM)=0.000 E(CDIH)=7.268 E(NOE )=27.146 | ------------------------------------------------------------------------------- NBONDS: found 570455 intra-atom interactions %atoms "WAT1-752 -TIP3-H2 " and "WAT1-1097-TIP3-H1 " only 1.49 A apart %atoms "WAT1-802 -TIP3-H2 " and "WAT1-812 -TIP3-H1 " only 1.47 A apart NBONDS: found 571377 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-610 -TIP3-H1 " and "WAT1-614 -TIP3-OH2 " only 1.46 A apart %atoms "WAT1-697 -TIP3-H1 " and "WAT1-1108-TIP3-H1 " only 1.48 A apart NBONDS: found 572240 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-697 -TIP3-H1 " and "WAT1-1108-TIP3-H1 " only 1.49 A apart NBONDS: found 572943 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=1468.704 E(kin)=8319.617 temperature=503.169 | | Etotal =-6850.914 grad(E)=35.617 E(BOND)=2437.401 E(ANGL)=2259.202 | | E(DIHE)=1252.747 E(IMPR)=190.271 E(VDW )=519.995 E(ELEC)=-13546.708 | | E(HARM)=0.000 E(CDIH)=2.550 E(NOE )=33.629 | ------------------------------------------------------------------------------- %atoms " -36 -ASP -OD1 " and "WAT1-981 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-841 -TIP3-H1 " and "WAT1-854 -TIP3-H2 " only 1.47 A apart NBONDS: found 573831 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 574839 intra-atom interactions %atoms " -85 -ARG -HE " and " -85 -ARG -HH21" only 1.39 A apart NBONDS: found 576217 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=1235.863 E(kin)=8116.197 temperature=490.867 | | Etotal =-6880.334 grad(E)=36.051 E(BOND)=2619.885 E(ANGL)=2338.728 | | E(DIHE)=1264.594 E(IMPR)=187.453 E(VDW )=440.194 E(ELEC)=-13766.731 | | E(HARM)=0.000 E(CDIH)=0.529 E(NOE )=35.015 | ------------------------------------------------------------------------------- %atoms " -64 -GLU -OE2 " and "WAT1-36 -TIP3-H1 " only 1.44 A apart %atoms " -69 -GLU -OE1 " and "WAT1-598 -TIP3-H2 " only 1.42 A apart %atoms " -81 -ARG -HD1 " and " -84 -LEU -HD12" only 1.39 A apart NBONDS: found 577161 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-775 -TIP3-OH2 " and "WAT1-788 -TIP3-H2 " only 1.49 A apart NBONDS: found 578882 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-576 -TIP3-H2 " and "WAT1-578 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-829 -TIP3-H1 " and "WAT1-847 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-1092-TIP3-H2 " and "WAT1-1120-TIP3-H1 " only 1.48 A apart NBONDS: found 580691 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=1164.001 E(kin)=8344.324 temperature=504.664 | | Etotal =-7180.323 grad(E)=35.498 E(BOND)=2503.951 E(ANGL)=2216.046 | | E(DIHE)=1262.028 E(IMPR)=190.177 E(VDW )=475.633 E(ELEC)=-13856.278 | | E(HARM)=0.000 E(CDIH)=2.985 E(NOE )=25.136 | ------------------------------------------------------------------------------- %atoms " -85 -ARG -HE " and " -85 -ARG -HH21" only 1.46 A apart %atoms "WAT1-173 -TIP3-H1 " and "WAT1-197 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-1055-TIP3-H2 " and "WAT1-1057-TIP3-H2 " only 1.43 A apart NBONDS: found 582212 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-1068-TIP3-H1 " and "WAT1-1072-TIP3-OH2 " only 1.50 A apart NBONDS: found 583829 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -69 -GLU -OE1 " and "WAT1-598 -TIP3-H2 " only 1.46 A apart %atoms " -72 -SER -OG " and "WAT1-869 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-125 -TIP3-H2 " and "WAT1-219 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-512 -TIP3-OH2 " and "WAT1-952 -TIP3-H2 " only 1.49 A apart NBONDS: found 585592 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=1068.987 E(kin)=8173.864 temperature=494.354 | | Etotal =-7104.876 grad(E)=35.878 E(BOND)=2593.580 E(ANGL)=2335.449 | | E(DIHE)=1270.034 E(IMPR)=188.090 E(VDW )=604.507 E(ELEC)=-14135.075 | | E(HARM)=0.000 E(CDIH)=9.175 E(NOE )=29.364 | ------------------------------------------------------------------------------- NBONDS: found 587488 intra-atom interactions %atoms "WAT1-622 -TIP3-H1 " and "WAT1-676 -TIP3-OH2 " only 1.49 A apart NBONDS: found 588986 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-600 -TIP3-H1 " and "WAT1-604 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-624 -TIP3-OH2 " and "WAT1-631 -TIP3-H1 " only 1.49 A apart NBONDS: found 590863 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=961.631 E(kin)=8162.771 temperature=493.683 | | Etotal =-7201.140 grad(E)=35.905 E(BOND)=2471.645 E(ANGL)=2238.278 | | E(DIHE)=1275.793 E(IMPR)=197.765 E(VDW )=586.440 E(ELEC)=-13996.381 | | E(HARM)=0.000 E(CDIH)=6.669 E(NOE )=18.652 | ------------------------------------------------------------------------------- %atoms "WAT1-156 -TIP3-H1 " and "WAT1-169 -TIP3-H1 " only 1.42 A apart NBONDS: found 592618 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -123 -ASP -HB2 " and "WAT1-156 -TIP3-H2 " only 1.32 A apart %atoms "WAT1-52 -TIP3-OH2 " and "WAT1-64 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-156 -TIP3-H1 " and "WAT1-169 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-512 -TIP3-H1 " and "WAT1-950 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-985 -TIP3-H2 " and "WAT1-1129-TIP3-H1 " only 1.48 A apart %atoms "WAT1-1007-TIP3-H1 " and "WAT1-1035-TIP3-H1 " only 1.43 A apart NBONDS: found 594435 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -81 -ARG -HE " and " -81 -ARG -HH21" only 1.45 A apart %atoms " -123 -ASP -HB2 " and "WAT1-156 -TIP3-H2 " only 1.29 A apart %atoms "WAT1-221 -TIP3-OH2 " and "WAT1-566 -TIP3-H2 " only 1.48 A apart NBONDS: found 596306 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -123 -ASP -HB2 " and "WAT1-156 -TIP3-H2 " only 1.40 A apart NBONDS: found 598065 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=902.583 E(kin)=8374.985 temperature=506.518 | | Etotal =-7472.402 grad(E)=34.869 E(BOND)=2230.184 E(ANGL)=2279.438 | | E(DIHE)=1264.317 E(IMPR)=198.116 E(VDW )=419.948 E(ELEC)=-13892.972 | | E(HARM)=0.000 E(CDIH)=4.555 E(NOE )=24.012 | ------------------------------------------------------------------------------- %atoms "WAT1-772 -TIP3-H2 " and "WAT1-773 -TIP3-OH2 " only 1.42 A apart %atoms "WAT1-1129-TIP3-H1 " and "WAT1-1155-TIP3-H1 " only 1.40 A apart NBONDS: found 599473 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-150 -TIP3-H1 " and "WAT1-152 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1157-TIP3-H1 " and "WAT1-1163-TIP3-H2 " only 1.46 A apart NBONDS: found 600913 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 602492 intra-atom interactions ----------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=855.853 E(kin)=8260.423 temperature=499.589 | | Etotal =-7404.570 grad(E)=35.386 E(BOND)=2293.750 E(ANGL)=2347.728 | | E(DIHE)=1246.271 E(IMPR)=191.856 E(VDW )=360.944 E(ELEC)=-13871.002 | | E(HARM)=0.000 E(CDIH)=4.259 E(NOE )=21.624 | ------------------------------------------------------------------------------- NBONDS: found 604245 intra-atom interactions %atoms " -78 -SER -OG " and "WAT1-361 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-685 -TIP3-OH2 " and "WAT1-735 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-1036-TIP3-H2 " and "WAT1-1052-TIP3-H1 " only 1.49 A apart NBONDS: found 606266 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-56 -TIP3-OH2 " and "WAT1-73 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-1036-TIP3-H2 " and "WAT1-1052-TIP3-H1 " only 1.40 A apart NBONDS: found 608002 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=756.934 E(kin)=8273.819 temperature=500.400 | | Etotal =-7516.885 grad(E)=34.987 E(BOND)=2380.525 E(ANGL)=2291.781 | | E(DIHE)=1276.491 E(IMPR)=198.291 E(VDW )=495.409 E(ELEC)=-14185.720 | | E(HARM)=0.000 E(CDIH)=3.151 E(NOE )=23.186 | ------------------------------------------------------------------------------- %atoms " -64 -GLU -O " and "WAT1-42 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-243 -TIP3-H1 " and "WAT1-253 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-807 -TIP3-H1 " and "WAT1-1148-TIP3-OH2 " only 1.49 A apart NBONDS: found 609659 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -43 -ALA -HA " and "WAT1-1024-TIP3-H1 " only 1.44 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.46 A apart %atoms " -108 -ASN -ND2 " and "WAT1-332 -TIP3-H2 " only 1.50 A apart NBONDS: found 611485 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.28 A apart %atoms "WAT1-1075-TIP3-H2 " and "WAT1-1076-TIP3-H1 " only 1.46 A apart NBONDS: found 613216 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=648.163 E(kin)=8290.387 temperature=501.402 | | Etotal =-7642.223 grad(E)=34.999 E(BOND)=2421.572 E(ANGL)=2233.009 | | E(DIHE)=1226.814 E(IMPR)=192.618 E(VDW )=496.798 E(ELEC)=-14242.548 | | E(HARM)=0.000 E(CDIH)=1.926 E(NOE )=27.587 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.50 A apart NBONDS: found 614818 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -43 -ALA -HA " and "WAT1-1024-TIP3-H1 " only 1.42 A apart NBONDS: found 616575 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -35 -SER -OG " and "WAT1-963 -TIP3-H2 " only 1.42 A apart %atoms " -43 -ALA -HA " and "WAT1-1024-TIP3-H1 " only 1.43 A apart %atoms "WAT1-814 -TIP3-H1 " and "WAT1-1180-TIP3-OH2 " only 1.42 A apart NBONDS: found 618341 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=712.035 E(kin)=8223.407 temperature=497.351 | | Etotal =-7511.372 grad(E)=35.458 E(BOND)=2558.085 E(ANGL)=2220.591 | | E(DIHE)=1231.516 E(IMPR)=186.855 E(VDW )=508.565 E(ELEC)=-14243.675 | | E(HARM)=0.000 E(CDIH)=2.554 E(NOE )=24.138 | ------------------------------------------------------------------------------- %atoms " -43 -ALA -HA " and "WAT1-1024-TIP3-H1 " only 1.42 A apart %atoms " -124 -ILE -O " and "WAT1-164 -TIP3-H1 " only 1.48 A apart NBONDS: found 620139 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -43 -ALA -HA " and "WAT1-1024-TIP3-H1 " only 1.31 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.41 A apart %atoms " -105 -GLN -OE1 " and "WAT1-862 -TIP3-H2 " only 1.49 A apart %atoms " -109 -LYS -HE1 " and "WAT1-299 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-908 -TIP3-OH2 " and "WAT1-910 -TIP3-H1 " only 1.49 A apart NBONDS: found 621588 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.43 A apart %atoms " -112 -SER -OG " and "WAT1-509 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-304 -TIP3-OH2 " and "WAT1-321 -TIP3-H1 " only 1.44 A apart NBONDS: found 623354 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=590.226 E(kin)=8192.482 temperature=495.480 | | Etotal =-7602.257 grad(E)=35.452 E(BOND)=2478.124 E(ANGL)=2213.000 | | E(DIHE)=1223.205 E(IMPR)=191.152 E(VDW )=367.799 E(ELEC)=-14113.655 | | E(HARM)=0.000 E(CDIH)=5.224 E(NOE )=32.894 | ------------------------------------------------------------------------------- %atoms " -28 -GLU -HB2 " and "WAT1-775 -TIP3-H1 " only 1.44 A apart %atoms " -112 -SER -OG " and "WAT1-509 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-927 -TIP3-H1 " and "WAT1-932 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-938 -TIP3-H1 " and "WAT1-950 -TIP3-H2 " only 1.50 A apart NBONDS: found 625183 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -28 -GLU -HB2 " and "WAT1-775 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-144 -TIP3-H1 " and "WAT1-146 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-938 -TIP3-H1 " and "WAT1-950 -TIP3-H2 " only 1.35 A apart NBONDS: found 626748 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -60 -PRO -HB1 " and "WAT1-532 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-938 -TIP3-H1 " and "WAT1-950 -TIP3-H2 " only 1.49 A apart NBONDS: found 628471 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=629.654 E(kin)=8284.179 temperature=501.026 | | Etotal =-7654.525 grad(E)=35.086 E(BOND)=2318.021 E(ANGL)=2235.079 | | E(DIHE)=1234.175 E(IMPR)=190.075 E(VDW )=351.467 E(ELEC)=-14009.000 | | E(HARM)=0.000 E(CDIH)=8.335 E(NOE )=17.324 | ------------------------------------------------------------------------------- %atoms " -60 -PRO -HB1 " and "WAT1-532 -TIP3-H2 " only 1.43 A apart %atoms " -77 -LEU -HD11" and "WAT1-887 -TIP3-H2 " only 1.42 A apart %atoms " -93 -LEU -HA " and "WAT1-27 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-133 -TIP3-H2 " and "WAT1-166 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-484 -TIP3-OH2 " and "WAT1-502 -TIP3-H2 " only 1.49 A apart NBONDS: found 630130 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -35 -SER -OG " and "WAT1-966 -TIP3-H2 " only 1.49 A apart %atoms " -66 -VAL -HG13" and "WAT1-524 -TIP3-H1 " only 1.27 A apart %atoms " -77 -LEU -HD11" and "WAT1-887 -TIP3-H2 " only 1.35 A apart NBONDS: found 631898 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -66 -VAL -HG13" and "WAT1-524 -TIP3-H1 " only 1.24 A apart %atoms " -77 -LEU -HD11" and "WAT1-887 -TIP3-H2 " only 1.41 A apart NBONDS: found 633690 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=620.020 E(kin)=8261.288 temperature=499.642 | | Etotal =-7641.268 grad(E)=35.177 E(BOND)=2278.912 E(ANGL)=2260.251 | | E(DIHE)=1237.466 E(IMPR)=198.675 E(VDW )=367.116 E(ELEC)=-14009.530 | | E(HARM)=0.000 E(CDIH)=3.719 E(NOE )=22.123 | ------------------------------------------------------------------------------- %atoms " -4 -HIS -HB1 " and "WAT1-658 -TIP3-H1 " only 1.44 A apart %atoms " -27 -LEU -O " and "WAT1-791 -TIP3-H2 " only 1.48 A apart %atoms " -66 -VAL -HG13" and "WAT1-524 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-507 -TIP3-OH2 " and "WAT1-517 -TIP3-H2 " only 1.49 A apart NBONDS: found 635443 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -10 -HIS -O " and "WAT1-950 -TIP3-H1 " only 1.44 A apart %atoms " -38 -GLU -HG1 " and "WAT1-965 -TIP3-H1 " only 1.44 A apart %atoms " -70 -PRO -O " and "WAT1-1005-TIP3-H1 " only 1.49 A apart %atoms "WAT1-627 -TIP3-H2 " and "WAT1-639 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-720 -TIP3-H1 " and "WAT1-796 -TIP3-OH2 " only 1.50 A apart NBONDS: found 637347 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -38 -GLU -HG1 " and "WAT1-965 -TIP3-H1 " only 1.26 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.49 A apart %atoms " -99 -ASN -HD22" and "WAT1-374 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-521 -TIP3-OH2 " and "WAT1-523 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-708 -TIP3-OH2 " and "WAT1-743 -TIP3-H2 " only 1.46 A apart NBONDS: found 639253 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=583.514 E(kin)=8333.165 temperature=503.989 | | Etotal =-7749.650 grad(E)=34.878 E(BOND)=2338.438 E(ANGL)=2291.645 | | E(DIHE)=1240.987 E(IMPR)=215.844 E(VDW )=341.719 E(ELEC)=-14199.502 | | E(HARM)=0.000 E(CDIH)=2.831 E(NOE )=18.387 | ------------------------------------------------------------------------------- %atoms " -38 -GLU -HG1 " and "WAT1-965 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-61 -TIP3-H2 " and "WAT1-68 -TIP3-OH2 " only 1.49 A apart NBONDS: found 641000 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -68 -PRO -HB2 " and "WAT1-545 -TIP3-H2 " only 1.35 A apart %atoms " -125 -GLY -O " and "WAT1-255 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1020-TIP3-H2 " and "WAT1-1028-TIP3-H2 " only 1.44 A apart NBONDS: found 642476 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -12 -ASN -OD1 " and "WAT1-468 -TIP3-H2 " only 1.42 A apart %atoms " -23 -THR -OG1 " and "WAT1-759 -TIP3-H2 " only 1.45 A apart %atoms " -68 -PRO -HB2 " and "WAT1-545 -TIP3-H2 " only 1.49 A apart %atoms " -125 -GLY -O " and "WAT1-255 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-69 -TIP3-H2 " and "WAT1-234 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-834 -TIP3-H2 " and "WAT1-842 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-960 -TIP3-H2 " and "WAT1-965 -TIP3-H2 " only 1.43 A apart NBONDS: found 644242 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -16 -GLN -HE22" and " -115 -VAL -HG12" only 1.35 A apart %atoms " -32 -LYS -HB2 " and "WAT1-1039-TIP3-H2 " only 1.48 A apart %atoms " -103 -GLN -OE1 " and "WAT1-884 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-834 -TIP3-H2 " and "WAT1-842 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-936 -TIP3-H2 " and "WAT1-986 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-1020-TIP3-H2 " and "WAT1-1023-TIP3-H2 " only 1.46 A apart NBONDS: found 645928 intra-atom interactions NBONDS: found 6 nonbonded violations ----------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=465.277 E(kin)=8291.250 temperature=501.454 | | Etotal =-7825.972 grad(E)=34.897 E(BOND)=2425.023 E(ANGL)=2214.885 | | E(DIHE)=1239.448 E(IMPR)=210.611 E(VDW )=349.471 E(ELEC)=-14298.554 | | E(HARM)=0.000 E(CDIH)=8.865 E(NOE )=24.279 | ------------------------------------------------------------------------------- %atoms " -16 -GLN -HE22" and " -115 -VAL -HG12" only 1.39 A apart %atoms " -32 -LYS -HB2 " and "WAT1-1039-TIP3-H2 " only 1.47 A apart %atoms "WAT1-4 -TIP3-H2 " and "WAT1-14 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-691 -TIP3-H2 " and "WAT1-706 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-721 -TIP3-H1 " and "WAT1-781 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-771 -TIP3-H1 " and "WAT1-790 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-1020-TIP3-H2 " and "WAT1-1023-TIP3-H2 " only 1.44 A apart NBONDS: found 647558 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -32 -LYS -HB2 " and "WAT1-1039-TIP3-H2 " only 1.49 A apart %atoms " -78 -SER -OG " and "WAT1-361 -TIP3-H2 " only 1.41 A apart NBONDS: found 649312 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -94 -GLU -OE1 " and "WAT1-358 -TIP3-H2 " only 1.47 A apart NBONDS: found 650815 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=332.291 E(kin)=8286.621 temperature=501.174 | | Etotal =-7954.330 grad(E)=34.673 E(BOND)=2414.429 E(ANGL)=2327.950 | | E(DIHE)=1251.388 E(IMPR)=224.292 E(VDW )=428.199 E(ELEC)=-14634.251 | | E(HARM)=0.000 E(CDIH)=6.723 E(NOE )=26.940 | ------------------------------------------------------------------------------- %atoms " -15 -GLU -HG2 " and "WAT1-735 -TIP3-H1 " only 1.47 A apart NBONDS: found 652120 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -15 -GLU -HG2 " and "WAT1-735 -TIP3-H1 " only 1.37 A apart %atoms " -34 -ILE -HG11" and "WAT1-691 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-98 -TIP3-H1 " and "WAT1-166 -TIP3-OH2 " only 1.44 A apart NBONDS: found 653616 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -15 -GLU -HG2 " and "WAT1-735 -TIP3-H1 " only 1.46 A apart %atoms " -67 -TYR -HE2 " and "WAT1-436 -TIP3-H1 " only 1.46 A apart %atoms " -104 -GLY -O " and "WAT1-958 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-299 -TIP3-H2 " and "WAT1-312 -TIP3-H2 " only 1.40 A apart NBONDS: found 655167 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 1000 at 4.00000 ps --------------------- | E(kin)+E(total)=280.724 E(kin)=8235.588 temperature=498.087 | | Etotal =-7954.864 grad(E)=34.552 E(BOND)=2411.844 E(ANGL)=2216.500 | | E(DIHE)=1239.745 E(IMPR)=217.859 E(VDW )=474.628 E(ELEC)=-14545.043 | | E(HARM)=0.000 E(CDIH)=3.043 E(NOE )=26.560 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.00253 -0.02671 -0.05176 ang. mom. [amu A/ps] : 355181.83549 391168.68116 74131.08264 kin. ener. [Kcal/mol] : 2.25335 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 9669 exclusions and 5057 interactions(1-4) %atoms " -67 -TYR -HE2 " and "WAT1-436 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-951 -TIP3-OH2 " and "WAT1-953 -TIP3-H2 " only 1.48 A apart NBONDS: found 656327 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1350.589 E(kin)=8259.255 temperature=499.519 | | Etotal =-6908.666 grad(E)=35.022 E(BOND)=2411.844 E(ANGL)=2533.896 | | E(DIHE)=1859.618 E(IMPR)=326.788 E(VDW )=474.628 E(ELEC)=-14545.043 | | E(HARM)=0.000 E(CDIH)=3.043 E(NOE )=26.560 | ------------------------------------------------------------------------------- %atoms " -19 -THR -OG1 " and "WAT1-686 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-420 -TIP3-H1 " and "WAT1-603 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-773 -TIP3-H2 " and "WAT1-800 -TIP3-H2 " only 1.49 A apart NBONDS: found 656126 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -15 -GLU -HG2 " and "WAT1-735 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-829 -TIP3-OH2 " and "WAT1-831 -TIP3-H2 " only 1.48 A apart NBONDS: found 655997 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-226 -TIP3-H1 " and "WAT1-235 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-1005-TIP3-H2 " and "WAT1-1032-TIP3-H1 " only 1.47 A apart NBONDS: found 656070 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1285.702 E(kin)=8365.612 temperature=505.951 | | Etotal =-7079.911 grad(E)=36.284 E(BOND)=2414.258 E(ANGL)=2479.531 | | E(DIHE)=1789.819 E(IMPR)=255.248 E(VDW )=308.235 E(ELEC)=-14361.529 | | E(HARM)=0.000 E(CDIH)=7.803 E(NOE )=26.725 | ------------------------------------------------------------------------------- %atoms " -1 -MET -O " and "WAT1-732 -TIP3-H2 " only 1.42 A apart %atoms " -29 -SER -OG " and "WAT1-746 -TIP3-H1 " only 1.44 A apart %atoms " -64 -GLU -HB2 " and "WAT1-33 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-84 -TIP3-H1 " and "WAT1-132 -TIP3-OH2 " only 1.48 A apart NBONDS: found 655659 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -16 -GLN -HE21" and " -115 -VAL -HG12" only 1.49 A apart %atoms "WAT1-381 -TIP3-H1 " and "WAT1-400 -TIP3-OH2 " only 1.49 A apart NBONDS: found 655572 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -68 -PRO -HB1 " and "WAT1-524 -TIP3-H2 " only 1.47 A apart NBONDS: found 655542 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=992.462 E(kin)=8252.830 temperature=499.130 | | Etotal =-7260.369 grad(E)=34.164 E(BOND)=2468.315 E(ANGL)=2203.770 | | E(DIHE)=1790.559 E(IMPR)=270.333 E(VDW )=307.075 E(ELEC)=-14318.905 | | E(HARM)=0.000 E(CDIH)=1.635 E(NOE )=16.848 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.00302 -0.00827 0.01291 ang. mom. [amu A/ps] :-135600.61734 106232.34113 285625.01559 kin. ener. [Kcal/mol] : 0.16186 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=992.614 E(kin)=7791.845 temperature=471.250 | | Etotal =-6799.232 grad(E)=34.765 E(BOND)=2468.315 E(ANGL)=2529.741 | | E(DIHE)=1790.559 E(IMPR)=405.499 E(VDW )=307.075 E(ELEC)=-14318.905 | | E(HARM)=0.000 E(CDIH)=1.635 E(NOE )=16.848 | ------------------------------------------------------------------------------- %atoms " -69 -GLU -O " and "WAT1-599 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-654 -TIP3-H1 " and "WAT1-655 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-681 -TIP3-H1 " and "WAT1-715 -TIP3-H1 " only 1.44 A apart NBONDS: found 655754 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 655878 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=734.991 E(kin)=7976.966 temperature=482.446 | | Etotal =-7241.975 grad(E)=35.481 E(BOND)=2399.395 E(ANGL)=2209.564 | | E(DIHE)=1802.298 E(IMPR)=294.289 E(VDW )=243.369 E(ELEC)=-14216.755 | | E(HARM)=0.000 E(CDIH)=3.747 E(NOE )=22.118 | ------------------------------------------------------------------------------- %atoms " -29 -SER -OG " and "WAT1-746 -TIP3-H1 " only 1.50 A apart %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.41 A apart NBONDS: found 656040 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -7 -HIS -HB2 " and "WAT1-622 -TIP3-H2 " only 1.45 A apart %atoms " -23 -THR -O " and "WAT1-801 -TIP3-H1 " only 1.44 A apart %atoms " -126 -LEU -OT2 " and "WAT1-252 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-528 -TIP3-H2 " and "WAT1-536 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-1131-TIP3-H2 " and "WAT1-1186-TIP3-H2 " only 1.37 A apart NBONDS: found 656312 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -19 -THR -HG23" and "WAT1-718 -TIP3-H1 " only 1.49 A apart %atoms " -36 -ASP -OD2 " and "WAT1-961 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-528 -TIP3-H2 " and "WAT1-536 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-785 -TIP3-H1 " and "WAT1-809 -TIP3-OH2 " only 1.50 A apart NBONDS: found 656530 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=477.536 E(kin)=7817.239 temperature=472.786 | | Etotal =-7339.704 grad(E)=34.097 E(BOND)=2607.412 E(ANGL)=2027.854 | | E(DIHE)=1807.859 E(IMPR)=318.918 E(VDW )=345.874 E(ELEC)=-14473.797 | | E(HARM)=0.000 E(CDIH)=6.159 E(NOE )=20.018 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.00488 0.01473 0.00253 ang. mom. [amu A/ps] : 175680.62626 267354.99137-319826.29668 kin. ener. [Kcal/mol] : 0.16391 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=570.844 E(kin)=7438.503 temperature=449.880 | | Etotal =-6867.659 grad(E)=34.810 E(BOND)=2607.412 E(ANGL)=2340.440 | | E(DIHE)=1807.859 E(IMPR)=478.377 E(VDW )=345.874 E(ELEC)=-14473.797 | | E(HARM)=0.000 E(CDIH)=6.159 E(NOE )=20.018 | ------------------------------------------------------------------------------- %atoms " -7 -HIS -HB2 " and "WAT1-622 -TIP3-H2 " only 1.40 A apart %atoms " -19 -THR -HG23" and "WAT1-718 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-427 -TIP3-H1 " and "WAT1-434 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-614 -TIP3-H2 " and "WAT1-668 -TIP3-OH2 " only 1.47 A apart NBONDS: found 656935 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -7 -HIS -HB2 " and "WAT1-622 -TIP3-H2 " only 1.47 A apart NBONDS: found 657011 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -7 -HIS -HB2 " and "WAT1-622 -TIP3-H2 " only 1.44 A apart %atoms " -29 -SER -OG " and "WAT1-746 -TIP3-H1 " only 1.49 A apart %atoms " -71 -ARG -HB1 " and "WAT1-409 -TIP3-H2 " only 1.46 A apart %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.45 A apart NBONDS: found 657381 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-19.680 E(kin)=7463.402 temperature=451.386 | | Etotal =-7483.082 grad(E)=34.688 E(BOND)=2346.221 E(ANGL)=2025.627 | | E(DIHE)=1794.981 E(IMPR)=341.800 E(VDW )=274.104 E(ELEC)=-14289.216 | | E(HARM)=0.000 E(CDIH)=3.575 E(NOE )=19.826 | ------------------------------------------------------------------------------- %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.50 A apart %atoms "WAT1-112 -TIP3-H2 " and "WAT1-148 -TIP3-H2 " only 1.49 A apart NBONDS: found 657644 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -124 -ILE -HA " and "WAT1-100 -TIP3-H2 " only 1.49 A apart NBONDS: found 657745 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -124 -ILE -HA " and "WAT1-100 -TIP3-H2 " only 1.37 A apart %atoms "WAT1-101 -TIP3-H2 " and "WAT1-164 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-550 -TIP3-H1 " and "WAT1-579 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-1099-TIP3-H1 " and "WAT1-1100-TIP3-H2 " only 1.49 A apart NBONDS: found 657750 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-161.397 E(kin)=7450.023 temperature=450.577 | | Etotal =-7611.420 grad(E)=34.077 E(BOND)=2572.990 E(ANGL)=1857.605 | | E(DIHE)=1760.493 E(IMPR)=356.941 E(VDW )=287.378 E(ELEC)=-14467.410 | | E(HARM)=0.000 E(CDIH)=2.816 E(NOE )=17.767 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.00623 0.00731 0.00360 ang. mom. [amu A/ps] : 175603.07167 126743.16323 42504.79358 kin. ener. [Kcal/mol] : 0.06965 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-133.746 E(kin)=7015.168 temperature=424.277 | | Etotal =-7148.914 grad(E)=34.888 E(BOND)=2572.990 E(ANGL)=2141.641 | | E(DIHE)=1760.493 E(IMPR)=535.411 E(VDW )=287.378 E(ELEC)=-14467.410 | | E(HARM)=0.000 E(CDIH)=2.816 E(NOE )=17.767 | ------------------------------------------------------------------------------- %atoms " -81 -ARG -HD1 " and " -84 -LEU -HD12" only 1.46 A apart %atoms " -124 -ILE -HA " and "WAT1-100 -TIP3-H2 " only 1.36 A apart %atoms "WAT1-378 -TIP3-OH2 " and "WAT1-435 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-550 -TIP3-H1 " and "WAT1-579 -TIP3-H1 " only 1.47 A apart NBONDS: found 657775 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -90 -SER -OG " and "WAT1-153 -TIP3-H1 " only 1.48 A apart %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.48 A apart %atoms " -124 -ILE -HA " and "WAT1-100 -TIP3-H2 " only 1.44 A apart NBONDS: found 657756 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 657622 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-760.882 E(kin)=7097.861 temperature=429.278 | | Etotal =-7858.743 grad(E)=34.960 E(BOND)=2364.875 E(ANGL)=1869.672 | | E(DIHE)=1774.948 E(IMPR)=362.665 E(VDW )=316.519 E(ELEC)=-14563.956 | | E(HARM)=0.000 E(CDIH)=3.324 E(NOE )=13.209 | ------------------------------------------------------------------------------- NBONDS: found 657680 intra-atom interactions %atoms " -19 -THR -HG23" and "WAT1-718 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-965 -TIP3-OH2 " and "WAT1-970 -TIP3-H2 " only 1.50 A apart NBONDS: found 657830 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1037.437 E(kin)=6984.716 temperature=422.435 | | Etotal =-8022.153 grad(E)=33.286 E(BOND)=2556.044 E(ANGL)=1748.411 | | E(DIHE)=1779.405 E(IMPR)=356.694 E(VDW )=393.311 E(ELEC)=-14872.425 | | E(HARM)=0.000 E(CDIH)=1.821 E(NOE )=14.586 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.01784 0.00138 -0.01159 ang. mom. [amu A/ps] :-228303.04958-257751.52667 30687.60753 kin. ener. [Kcal/mol] : 0.30116 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-925.377 E(kin)=6648.907 temperature=402.125 | | Etotal =-7574.284 grad(E)=34.247 E(BOND)=2556.044 E(ANGL)=2017.932 | | E(DIHE)=1779.405 E(IMPR)=535.042 E(VDW )=393.311 E(ELEC)=-14872.425 | | E(HARM)=0.000 E(CDIH)=1.821 E(NOE )=14.586 | ------------------------------------------------------------------------------- %atoms "WAT1-1078-TIP3-OH2 " and "WAT1-1097-TIP3-H1 " only 1.48 A apart NBONDS: found 658291 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.43 A apart %atoms " -105 -GLN -OE1 " and "WAT1-862 -TIP3-H2 " only 1.46 A apart NBONDS: found 658562 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1646.644 E(kin)=6644.404 temperature=401.853 | | Etotal =-8291.048 grad(E)=33.716 E(BOND)=2258.442 E(ANGL)=1806.043 | | E(DIHE)=1758.617 E(IMPR)=359.152 E(VDW )=397.950 E(ELEC)=-14887.647 | | E(HARM)=0.000 E(CDIH)=1.776 E(NOE )=14.618 | ------------------------------------------------------------------------------- %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.41 A apart %atoms "WAT1-860 -TIP3-H1 " and "WAT1-948 -TIP3-H2 " only 1.44 A apart NBONDS: found 658794 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -81 -ARG -HD1 " and " -84 -LEU -HD12" only 1.50 A apart NBONDS: found 658930 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-835 -TIP3-H1 " and "WAT1-859 -TIP3-H1 " only 1.44 A apart NBONDS: found 659260 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1873.125 E(kin)=6656.643 temperature=402.593 | | Etotal =-8529.768 grad(E)=32.014 E(BOND)=2301.023 E(ANGL)=1640.083 | | E(DIHE)=1762.139 E(IMPR)=382.579 E(VDW )=453.666 E(ELEC)=-15078.877 | | E(HARM)=0.000 E(CDIH)=0.155 E(NOE )=9.464 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.02005 0.02197 -0.04569 ang. mom. [amu A/ps] :-607429.18245-132917.47094 -6989.77190 kin. ener. [Kcal/mol] : 1.97030 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-1915.250 E(kin)=6172.642 temperature=373.321 | | Etotal =-8087.892 grad(E)=33.144 E(BOND)=2301.023 E(ANGL)=1890.671 | | E(DIHE)=1762.139 E(IMPR)=573.868 E(VDW )=453.666 E(ELEC)=-15078.877 | | E(HARM)=0.000 E(CDIH)=0.155 E(NOE )=9.464 | ------------------------------------------------------------------------------- %atoms "WAT1-835 -TIP3-H1 " and "WAT1-859 -TIP3-H1 " only 1.42 A apart NBONDS: found 659350 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.22 A apart %atoms " -120 -VAL -HG12" and "WAT1-98 -TIP3-H2 " only 1.49 A apart NBONDS: found 659705 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2439.912 E(kin)=6193.759 temperature=374.598 | | Etotal =-8633.671 grad(E)=33.748 E(BOND)=2157.273 E(ANGL)=1788.213 | | E(DIHE)=1777.917 E(IMPR)=342.764 E(VDW )=483.832 E(ELEC)=-15200.997 | | E(HARM)=0.000 E(CDIH)=0.583 E(NOE )=16.744 | ------------------------------------------------------------------------------- %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.43 A apart NBONDS: found 659732 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -33 -THR -OG1 " and "WAT1-754 -TIP3-H1 " only 1.49 A apart %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.44 A apart %atoms " -124 -ILE -HA " and "WAT1-100 -TIP3-H2 " only 1.47 A apart NBONDS: found 659822 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -34 -ILE -O " and "WAT1-1135-TIP3-H2 " only 1.48 A apart %atoms " -108 -ASN -OD1 " and "WAT1-332 -TIP3-H2 " only 1.50 A apart NBONDS: found 660127 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2693.824 E(kin)=6295.642 temperature=380.760 | | Etotal =-8989.466 grad(E)=31.472 E(BOND)=2278.315 E(ANGL)=1514.194 | | E(DIHE)=1776.760 E(IMPR)=342.095 E(VDW )=409.311 E(ELEC)=-15326.202 | | E(HARM)=0.000 E(CDIH)=0.778 E(NOE )=15.284 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.00649 0.02993 0.00294 ang. mom. [amu A/ps] :-334721.27430 44616.51617 -48507.29279 kin. ener. [Kcal/mol] : 0.62749 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-2826.904 E(kin)=5758.342 temperature=348.264 | | Etotal =-8585.247 grad(E)=32.842 E(BOND)=2278.315 E(ANGL)=1747.365 | | E(DIHE)=1776.760 E(IMPR)=513.143 E(VDW )=409.311 E(ELEC)=-15326.202 | | E(HARM)=0.000 E(CDIH)=0.778 E(NOE )=15.284 | ------------------------------------------------------------------------------- %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.47 A apart %atoms " -116 -THR -OG1 " and "WAT1-510 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-480 -TIP3-H2 " and "WAT1-482 -TIP3-OH2 " only 1.49 A apart NBONDS: found 660309 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -47 -ASP -OD2 " and "WAT1-1040-TIP3-H1 " only 1.50 A apart %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.50 A apart NBONDS: found 660298 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3413.334 E(kin)=5765.617 temperature=348.704 | | Etotal =-9178.951 grad(E)=33.006 E(BOND)=2080.719 E(ANGL)=1621.527 | | E(DIHE)=1783.004 E(IMPR)=309.012 E(VDW )=499.043 E(ELEC)=-15488.019 | | E(HARM)=0.000 E(CDIH)=0.410 E(NOE )=15.353 | ------------------------------------------------------------------------------- %atoms " -92 -ARG -HA " and " -92 -ARG -HE " only 1.50 A apart %atoms "WAT1-736 -TIP3-H1 " and "WAT1-758 -TIP3-OH2 " only 1.50 A apart NBONDS: found 660479 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-73 -TIP3-H2 " and "WAT1-191 -TIP3-H2 " only 1.40 A apart NBONDS: found 660752 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3734.207 E(kin)=5840.260 temperature=353.218 | | Etotal =-9574.467 grad(E)=31.020 E(BOND)=2096.992 E(ANGL)=1442.795 | | E(DIHE)=1772.089 E(IMPR)=309.737 E(VDW )=490.919 E(ELEC)=-15697.353 | | E(HARM)=0.000 E(CDIH)=1.132 E(NOE )=9.221 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.04192 0.00665 -0.04021 ang. mom. [amu A/ps] : 205762.41622-140265.46564 -23236.06777 kin. ener. [Kcal/mol] : 2.26637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-3911.158 E(kin)=5313.661 temperature=321.370 | | Etotal =-9224.819 grad(E)=32.659 E(BOND)=2096.992 E(ANGL)=1664.578 | | E(DIHE)=1772.089 E(IMPR)=437.602 E(VDW )=490.919 E(ELEC)=-15697.353 | | E(HARM)=0.000 E(CDIH)=1.132 E(NOE )=9.221 | ------------------------------------------------------------------------------- %atoms "WAT1-73 -TIP3-H2 " and "WAT1-191 -TIP3-H2 " only 1.42 A apart NBONDS: found 660788 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 661065 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4343.771 E(kin)=5330.080 temperature=322.363 | | Etotal =-9673.851 grad(E)=32.944 E(BOND)=1964.058 E(ANGL)=1558.137 | | E(DIHE)=1773.872 E(IMPR)=294.261 E(VDW )=538.994 E(ELEC)=-15817.445 | | E(HARM)=0.000 E(CDIH)=0.462 E(NOE )=13.811 | ------------------------------------------------------------------------------- %atoms " -35 -SER -O " and "WAT1-960 -TIP3-H1 " only 1.49 A apart %atoms " -40 -PHE -HZ " and "WAT1-994 -TIP3-H1 " only 1.43 A apart NBONDS: found 661256 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -40 -PHE -HZ " and "WAT1-994 -TIP3-H1 " only 1.38 A apart NBONDS: found 661414 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -40 -PHE -HZ " and "WAT1-994 -TIP3-H1 " only 1.40 A apart NBONDS: found 661811 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-4629.293 E(kin)=5463.901 temperature=330.456 | | Etotal =-10093.194 grad(E)=30.801 E(BOND)=2048.833 E(ANGL)=1338.903 | | E(DIHE)=1757.974 E(IMPR)=285.774 E(VDW )=593.101 E(ELEC)=-16132.042 | | E(HARM)=0.000 E(CDIH)=1.512 E(NOE )=12.752 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.01444 -0.00179 -0.00727 ang. mom. [amu A/ps] : -7725.61441 174090.92256-129747.46298 kin. ener. [Kcal/mol] : 0.17547 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-4781.736 E(kin)=5000.466 temperature=302.428 | | Etotal =-9782.202 grad(E)=32.665 E(BOND)=2048.833 E(ANGL)=1545.227 | | E(DIHE)=1757.974 E(IMPR)=390.441 E(VDW )=593.101 E(ELEC)=-16132.042 | | E(HARM)=0.000 E(CDIH)=1.512 E(NOE )=12.752 | ------------------------------------------------------------------------------- NBONDS: found 662335 intra-atom interactions %atoms "WAT1-774 -TIP3-H2 " and "WAT1-786 -TIP3-H1 " only 1.41 A apart NBONDS: found 662622 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-5257.152 E(kin)=4961.898 temperature=300.095 | | Etotal =-10219.050 grad(E)=32.781 E(BOND)=1874.992 E(ANGL)=1475.127 | | E(DIHE)=1754.275 E(IMPR)=281.733 E(VDW )=605.343 E(ELEC)=-16226.640 | | E(HARM)=0.000 E(CDIH)=2.288 E(NOE )=13.832 | ------------------------------------------------------------------------------- NBONDS: found 662929 intra-atom interactions NBONDS: found 663231 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5556.005 E(kin)=5070.496 temperature=306.663 | | Etotal =-10626.501 grad(E)=30.036 E(BOND)=1914.264 E(ANGL)=1222.153 | | E(DIHE)=1758.457 E(IMPR)=275.628 E(VDW )=690.341 E(ELEC)=-16498.901 | | E(HARM)=0.000 E(CDIH)=2.155 E(NOE )=9.401 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.03085 0.01732 0.02314 ang. mom. [amu A/ps] : 336663.44965 -5667.77501 125462.68825 kin. ener. [Kcal/mol] : 1.18480 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-5745.187 E(kin)=4591.719 temperature=277.707 | | Etotal =-10336.906 grad(E)=32.318 E(BOND)=1914.264 E(ANGL)=1409.297 | | E(DIHE)=1758.457 E(IMPR)=378.079 E(VDW )=690.341 E(ELEC)=-16498.901 | | E(HARM)=0.000 E(CDIH)=2.155 E(NOE )=9.401 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.43 A apart NBONDS: found 663517 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 663464 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6230.673 E(kin)=4562.337 temperature=275.930 | | Etotal =-10793.010 grad(E)=32.144 E(BOND)=1750.661 E(ANGL)=1294.577 | | E(DIHE)=1740.717 E(IMPR)=277.531 E(VDW )=618.252 E(ELEC)=-16487.279 | | E(HARM)=0.000 E(CDIH)=1.783 E(NOE )=10.749 | ------------------------------------------------------------------------------- NBONDS: found 663981 intra-atom interactions %atoms " -67 -TYR -OH " and "WAT1-403 -TIP3-H2 " only 1.42 A apart %atoms " -104 -GLY -O " and "WAT1-958 -TIP3-H2 " only 1.45 A apart NBONDS: found 664669 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6404.281 E(kin)=4625.068 temperature=279.724 | | Etotal =-11029.349 grad(E)=30.310 E(BOND)=1827.772 E(ANGL)=1138.296 | | E(DIHE)=1742.610 E(IMPR)=256.819 E(VDW )=649.079 E(ELEC)=-16661.267 | | E(HARM)=0.000 E(CDIH)=0.703 E(NOE )=16.641 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.03337 -0.01043 0.00425 ang. mom. [amu A/ps] : -57470.22023 -89626.16539 111050.45943 kin. ener. [Kcal/mol] : 0.82208 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-6602.073 E(kin)=4157.493 temperature=251.445 | | Etotal =-10759.566 grad(E)=33.126 E(BOND)=1827.772 E(ANGL)=1314.440 | | E(DIHE)=1742.610 E(IMPR)=350.457 E(VDW )=649.079 E(ELEC)=-16661.267 | | E(HARM)=0.000 E(CDIH)=0.703 E(NOE )=16.641 | ------------------------------------------------------------------------------- %atoms " -67 -TYR -OH " and "WAT1-403 -TIP3-H2 " only 1.49 A apart NBONDS: found 665013 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 665438 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7119.590 E(kin)=4123.194 temperature=249.370 | | Etotal =-11242.784 grad(E)=32.219 E(BOND)=1661.991 E(ANGL)=1213.668 | | E(DIHE)=1744.552 E(IMPR)=266.529 E(VDW )=662.035 E(ELEC)=-16806.718 | | E(HARM)=0.000 E(CDIH)=1.468 E(NOE )=13.691 | ------------------------------------------------------------------------------- %atoms " -83 -PHE -HE1 " and " -96 -PHE -HE1 " only 1.48 A apart NBONDS: found 666142 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -83 -PHE -HE1 " and " -96 -PHE -HE1 " only 1.45 A apart %atoms "WAT1-252 -TIP3-H1 " and "WAT1-255 -TIP3-H1 " only 1.45 A apart NBONDS: found 666743 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7354.955 E(kin)=4208.689 temperature=254.541 | | Etotal =-11563.643 grad(E)=30.604 E(BOND)=1668.787 E(ANGL)=1078.114 | | E(DIHE)=1736.432 E(IMPR)=260.132 E(VDW )=744.853 E(ELEC)=-17058.020 | | E(HARM)=0.000 E(CDIH)=0.402 E(NOE )=5.655 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.00559 0.00504 -0.00726 ang. mom. [amu A/ps] : 178248.54965 -78230.78898-186021.58821 kin. ener. [Kcal/mol] : 0.07254 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-7702.077 E(kin)=3662.698 temperature=221.520 | | Etotal =-11364.774 grad(E)=33.176 E(BOND)=1668.787 E(ANGL)=1246.866 | | E(DIHE)=1736.432 E(IMPR)=290.250 E(VDW )=744.853 E(ELEC)=-17058.020 | | E(HARM)=0.000 E(CDIH)=0.402 E(NOE )=5.655 | ------------------------------------------------------------------------------- NBONDS: found 667131 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8078.720 E(kin)=3666.135 temperature=221.727 | | Etotal =-11744.855 grad(E)=32.431 E(BOND)=1583.642 E(ANGL)=1129.043 | | E(DIHE)=1733.545 E(IMPR)=245.598 E(VDW )=724.649 E(ELEC)=-17172.038 | | E(HARM)=0.000 E(CDIH)=1.726 E(NOE )=8.979 | ------------------------------------------------------------------------------- NBONDS: found 667556 intra-atom interactions NBONDS: found 668011 intra-atom interactions %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.49 A apart NBONDS: found 668799 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-8275.168 E(kin)=3753.327 temperature=227.001 | | Etotal =-12028.495 grad(E)=30.218 E(BOND)=1572.084 E(ANGL)=969.923 | | E(DIHE)=1738.189 E(IMPR)=226.707 E(VDW )=852.240 E(ELEC)=-17402.932 | | E(HARM)=0.000 E(CDIH)=3.462 E(NOE )=11.832 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.00724 0.00623 0.02495 ang. mom. [amu A/ps] : -9406.81973-255782.69997 153681.13391 kin. ener. [Kcal/mol] : 0.47304 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-8658.807 E(kin)=3277.977 temperature=198.252 | | Etotal =-11936.784 grad(E)=31.551 E(BOND)=1572.084 E(ANGL)=1061.634 | | E(DIHE)=1738.189 E(IMPR)=226.707 E(VDW )=852.240 E(ELEC)=-17402.932 | | E(HARM)=0.000 E(CDIH)=3.462 E(NOE )=11.832 | ------------------------------------------------------------------------------- NBONDS: found 668845 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8998.831 E(kin)=3291.344 temperature=199.060 | | Etotal =-12290.175 grad(E)=31.096 E(BOND)=1517.887 E(ANGL)=985.035 | | E(DIHE)=1739.331 E(IMPR)=211.610 E(VDW )=858.496 E(ELEC)=-17607.930 | | E(HARM)=0.000 E(CDIH)=0.564 E(NOE )=4.833 | ------------------------------------------------------------------------------- NBONDS: found 668837 intra-atom interactions NBONDS: found 669211 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-9190.120 E(kin)=3296.221 temperature=199.355 | | Etotal =-12486.341 grad(E)=30.144 E(BOND)=1492.713 E(ANGL)=901.104 | | E(DIHE)=1743.595 E(IMPR)=212.453 E(VDW )=777.591 E(ELEC)=-17624.410 | | E(HARM)=0.000 E(CDIH)=0.321 E(NOE )=10.292 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.00606 0.00927 -0.00200 ang. mom. [amu A/ps] : 112560.08265 100391.08630 93973.15318 kin. ener. [Kcal/mol] : 0.08399 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-9659.078 E(kin)=2827.263 temperature=170.993 | | Etotal =-12486.341 grad(E)=30.144 E(BOND)=1492.713 E(ANGL)=901.104 | | E(DIHE)=1743.595 E(IMPR)=212.453 E(VDW )=777.591 E(ELEC)=-17624.410 | | E(HARM)=0.000 E(CDIH)=0.321 E(NOE )=10.292 | ------------------------------------------------------------------------------- NBONDS: found 669838 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9945.762 E(kin)=2894.948 temperature=175.086 | | Etotal =-12840.710 grad(E)=29.197 E(BOND)=1373.365 E(ANGL)=862.609 | | E(DIHE)=1727.880 E(IMPR)=198.703 E(VDW )=863.449 E(ELEC)=-17875.764 | | E(HARM)=0.000 E(CDIH)=1.084 E(NOE )=7.963 | ------------------------------------------------------------------------------- NBONDS: found 670280 intra-atom interactions NBONDS: found 671079 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10078.030 E(kin)=2870.848 temperature=173.629 | | Etotal =-12948.878 grad(E)=29.196 E(BOND)=1368.632 E(ANGL)=850.116 | | E(DIHE)=1724.850 E(IMPR)=189.532 E(VDW )=883.397 E(ELEC)=-17972.750 | | E(HARM)=0.000 E(CDIH)=1.656 E(NOE )=5.688 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.00059 0.02428 0.00812 ang. mom. [amu A/ps] : 33573.16734-125277.53429 -36011.46234 kin. ener. [Kcal/mol] : 0.43472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-10447.814 E(kin)=2501.064 temperature=151.264 | | Etotal =-12948.878 grad(E)=29.196 E(BOND)=1368.632 E(ANGL)=850.116 | | E(DIHE)=1724.850 E(IMPR)=189.532 E(VDW )=883.397 E(ELEC)=-17972.750 | | E(HARM)=0.000 E(CDIH)=1.656 E(NOE )=5.688 | ------------------------------------------------------------------------------- NBONDS: found 671564 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10851.318 E(kin)=2503.984 temperature=151.441 | | Etotal =-13355.302 grad(E)=27.766 E(BOND)=1255.420 E(ANGL)=792.015 | | E(DIHE)=1716.173 E(IMPR)=172.637 E(VDW )=923.917 E(ELEC)=-18223.113 | | E(HARM)=0.000 E(CDIH)=0.854 E(NOE )=6.795 | ------------------------------------------------------------------------------- NBONDS: found 672520 intra-atom interactions NBONDS: found 673872 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10967.620 E(kin)=2497.197 temperature=151.030 | | Etotal =-13464.817 grad(E)=27.916 E(BOND)=1311.141 E(ANGL)=723.982 | | E(DIHE)=1724.232 E(IMPR)=181.412 E(VDW )=1001.530 E(ELEC)=-18414.536 | | E(HARM)=0.000 E(CDIH)=0.797 E(NOE )=6.625 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.01000 0.00207 -0.01477 ang. mom. [amu A/ps] : 160953.69160 -96445.19571 128011.60643 kin. ener. [Kcal/mol] : 0.21365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-11440.160 E(kin)=2024.657 temperature=122.451 | | Etotal =-13464.817 grad(E)=27.916 E(BOND)=1311.141 E(ANGL)=723.982 | | E(DIHE)=1724.232 E(IMPR)=181.412 E(VDW )=1001.530 E(ELEC)=-18414.536 | | E(HARM)=0.000 E(CDIH)=0.797 E(NOE )=6.625 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.44 A apart NBONDS: found 674231 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11805.749 E(kin)=2088.063 temperature=126.286 | | Etotal =-13893.812 grad(E)=25.694 E(BOND)=1165.335 E(ANGL)=677.181 | | E(DIHE)=1709.895 E(IMPR)=159.392 E(VDW )=1000.989 E(ELEC)=-18614.148 | | E(HARM)=0.000 E(CDIH)=1.042 E(NOE )=6.501 | ------------------------------------------------------------------------------- NBONDS: found 675158 intra-atom interactions NBONDS: found 676592 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-11871.127 E(kin)=2089.237 temperature=126.357 | | Etotal =-13960.364 grad(E)=26.357 E(BOND)=1167.072 E(ANGL)=635.736 | | E(DIHE)=1719.881 E(IMPR)=159.751 E(VDW )=1064.841 E(ELEC)=-18713.525 | | E(HARM)=0.000 E(CDIH)=0.651 E(NOE )=5.229 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.00490 0.01846 -0.02288 ang. mom. [amu A/ps] : -53920.27932 111330.38112 130812.29906 kin. ener. [Kcal/mol] : 0.58896 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-12293.526 E(kin)=1666.838 temperature=100.810 | | Etotal =-13960.364 grad(E)=26.357 E(BOND)=1167.072 E(ANGL)=635.736 | | E(DIHE)=1719.881 E(IMPR)=159.751 E(VDW )=1064.841 E(ELEC)=-18713.525 | | E(HARM)=0.000 E(CDIH)=0.651 E(NOE )=5.229 | ------------------------------------------------------------------------------- NBONDS: found 677181 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12733.994 E(kin)=1673.084 temperature=101.188 | | Etotal =-14407.078 grad(E)=23.626 E(BOND)=1047.724 E(ANGL)=580.042 | | E(DIHE)=1705.545 E(IMPR)=149.535 E(VDW )=1104.819 E(ELEC)=-19001.905 | | E(HARM)=0.000 E(CDIH)=0.681 E(NOE )=6.481 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.40 A apart NBONDS: found 678335 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12812.138 E(kin)=1679.014 temperature=101.547 | | Etotal =-14491.152 grad(E)=24.074 E(BOND)=1073.014 E(ANGL)=560.567 | | E(DIHE)=1703.832 E(IMPR)=148.373 E(VDW )=1101.212 E(ELEC)=-19084.320 | | E(HARM)=0.000 E(CDIH)=1.056 E(NOE )=5.114 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.01147 0.00833 0.02362 ang. mom. [amu A/ps] :-141624.43550 178776.08302 8481.10638 kin. ener. [Kcal/mol] : 0.50311 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-13252.269 E(kin)=1238.884 temperature=74.928 | | Etotal =-14491.152 grad(E)=24.074 E(BOND)=1073.014 E(ANGL)=560.567 | | E(DIHE)=1703.832 E(IMPR)=148.373 E(VDW )=1101.212 E(ELEC)=-19084.320 | | E(HARM)=0.000 E(CDIH)=1.056 E(NOE )=5.114 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.44 A apart NBONDS: found 679804 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13630.683 E(kin)=1281.424 temperature=77.500 | | Etotal =-14912.107 grad(E)=20.953 E(BOND)=924.873 E(ANGL)=469.352 | | E(DIHE)=1699.720 E(IMPR)=129.104 E(VDW )=1111.966 E(ELEC)=-19252.782 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=5.359 | ------------------------------------------------------------------------------- NBONDS: found 681332 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-13736.257 E(kin)=1254.055 temperature=75.845 | | Etotal =-14990.311 grad(E)=21.814 E(BOND)=935.130 E(ANGL)=462.389 | | E(DIHE)=1707.870 E(IMPR)=125.600 E(VDW )=1199.981 E(ELEC)=-19427.764 | | E(HARM)=0.000 E(CDIH)=0.903 E(NOE )=5.580 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : 0.00148 -0.00288 -0.00839 ang. mom. [amu A/ps] : 11644.46497 41094.83780 -8175.17385 kin. ener. [Kcal/mol] : 0.05366 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-14173.563 E(kin)=816.749 temperature=49.397 | | Etotal =-14990.311 grad(E)=21.814 E(BOND)=935.130 E(ANGL)=462.389 | | E(DIHE)=1707.870 E(IMPR)=125.600 E(VDW )=1199.981 E(ELEC)=-19427.764 | | E(HARM)=0.000 E(CDIH)=0.903 E(NOE )=5.580 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14553.512 E(kin)=862.175 temperature=52.144 | | Etotal =-15415.686 grad(E)=17.700 E(BOND)=824.528 E(ANGL)=363.646 | | E(DIHE)=1699.026 E(IMPR)=102.932 E(VDW )=1179.249 E(ELEC)=-19591.130 | | E(HARM)=0.000 E(CDIH)=0.701 E(NOE )=5.362 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.44 A apart NBONDS: found 682193 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14650.662 E(kin)=833.372 temperature=50.402 | | Etotal =-15484.034 grad(E)=18.721 E(BOND)=846.931 E(ANGL)=370.085 | | E(DIHE)=1701.522 E(IMPR)=97.711 E(VDW )=1275.441 E(ELEC)=-19781.650 | | E(HARM)=0.000 E(CDIH)=0.978 E(NOE )=4.948 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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 5547 SELRPN: 1980 atoms have been selected out of 5547 SELRPN: 1980 atoms have been selected out of 5547 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 SELRPN: 5547 atoms have been selected out of 5547 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 SELRPN: 126 atoms have been selected out of 5547 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5547 atoms have been selected out of 5547 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] : 10.14907 -26.38109 23.43964 velocity [A/ps] : -0.00297 -0.00660 0.00089 ang. mom. [amu A/ps] : 68703.90712 -92408.87597 34429.91074 kin. ener. [Kcal/mol] : 0.03526 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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)=-15068.836 E(kin)=415.197 temperature=25.111 | | Etotal =-15484.034 grad(E)=18.721 E(BOND)=846.931 E(ANGL)=370.085 | | E(DIHE)=1701.522 E(IMPR)=97.711 E(VDW )=1275.441 E(ELEC)=-19781.650 | | E(HARM)=0.000 E(CDIH)=0.978 E(NOE )=4.948 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.46 A apart NBONDS: found 683352 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15449.756 E(kin)=462.187 temperature=27.953 | | Etotal =-15911.943 grad(E)=13.088 E(BOND)=726.105 E(ANGL)=260.054 | | E(DIHE)=1694.817 E(IMPR)=79.097 E(VDW )=1250.617 E(ELEC)=-19927.519 | | E(HARM)=0.000 E(CDIH)=0.606 E(NOE )=4.280 | ------------------------------------------------------------------------------- NBONDS: found 684736 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-15540.705 E(kin)=412.766 temperature=24.964 | | Etotal =-15953.471 grad(E)=14.106 E(BOND)=727.633 E(ANGL)=270.820 | | E(DIHE)=1695.662 E(IMPR)=72.152 E(VDW )=1324.820 E(ELEC)=-20048.885 | | E(HARM)=0.000 E(CDIH)=0.767 E(NOE )=3.560 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.14907 -26.38109 23.43964 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= 16641 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15953.471 grad(E)=14.106 E(BOND)=727.633 E(ANGL)=270.820 | | E(DIHE)=1695.662 E(IMPR)=72.152 E(VDW )=1324.820 E(ELEC)=-20048.885 | | E(HARM)=0.000 E(CDIH)=0.767 E(NOE )=3.560 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15967.255 grad(E)=13.468 E(BOND)=722.826 E(ANGL)=264.408 | | E(DIHE)=1695.610 E(IMPR)=69.956 E(VDW )=1324.723 E(ELEC)=-20049.106 | | E(HARM)=0.000 E(CDIH)=0.768 E(NOE )=3.560 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-16062.378 grad(E)=8.619 E(BOND)=687.265 E(ANGL)=218.899 | | E(DIHE)=1695.192 E(IMPR)=59.107 E(VDW )=1323.913 E(ELEC)=-20051.099 | | E(HARM)=0.000 E(CDIH)=0.784 E(NOE )=3.561 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16108.236 grad(E)=8.591 E(BOND)=661.492 E(ANGL)=192.408 | | E(DIHE)=1694.779 E(IMPR)=69.441 E(VDW )=1323.005 E(ELEC)=-20053.740 | | E(HARM)=0.000 E(CDIH)=0.816 E(NOE )=3.563 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-16146.822 grad(E)=8.212 E(BOND)=638.598 E(ANGL)=185.061 | | E(DIHE)=1694.676 E(IMPR)=65.714 E(VDW )=1321.822 E(ELEC)=-20057.140 | | E(HARM)=0.000 E(CDIH)=0.876 E(NOE )=3.572 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-16151.474 grad(E)=5.810 E(BOND)=642.314 E(ANGL)=184.595 | | E(DIHE)=1694.691 E(IMPR)=56.711 E(VDW )=1322.085 E(ELEC)=-20056.300 | | E(HARM)=0.000 E(CDIH)=0.860 E(NOE )=3.570 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16182.471 grad(E)=3.802 E(BOND)=625.355 E(ANGL)=176.286 | | E(DIHE)=1694.711 E(IMPR)=52.976 E(VDW )=1321.423 E(ELEC)=-20057.687 | | E(HARM)=0.000 E(CDIH)=0.885 E(NOE )=3.580 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16197.241 grad(E)=4.371 E(BOND)=613.751 E(ANGL)=174.968 | | E(DIHE)=1694.764 E(IMPR)=53.556 E(VDW )=1320.720 E(ELEC)=-20059.514 | | E(HARM)=0.000 E(CDIH)=0.919 E(NOE )=3.596 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16206.695 grad(E)=7.278 E(BOND)=602.711 E(ANGL)=168.489 | | E(DIHE)=1694.917 E(IMPR)=64.594 E(VDW )=1319.043 E(ELEC)=-20060.997 | | E(HARM)=0.000 E(CDIH)=0.941 E(NOE )=3.607 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16213.086 grad(E)=4.116 E(BOND)=604.939 E(ANGL)=169.679 | | E(DIHE)=1694.849 E(IMPR)=53.677 E(VDW )=1319.655 E(ELEC)=-20060.419 | | E(HARM)=0.000 E(CDIH)=0.932 E(NOE )=3.602 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16228.101 grad(E)=2.302 E(BOND)=599.801 E(ANGL)=165.435 | | E(DIHE)=1694.902 E(IMPR)=49.922 E(VDW )=1318.231 E(ELEC)=-20060.935 | | E(HARM)=0.000 E(CDIH)=0.942 E(NOE )=3.601 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16228.172 grad(E)=2.454 E(BOND)=599.764 E(ANGL)=165.440 | | E(DIHE)=1694.907 E(IMPR)=50.014 E(VDW )=1318.133 E(ELEC)=-20060.973 | | E(HARM)=0.000 E(CDIH)=0.943 E(NOE )=3.601 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16235.833 grad(E)=1.540 E(BOND)=596.983 E(ANGL)=162.295 | | E(DIHE)=1694.785 E(IMPR)=49.335 E(VDW )=1317.252 E(ELEC)=-20061.025 | | E(HARM)=0.000 E(CDIH)=0.945 E(NOE )=3.597 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16237.559 grad(E)=1.969 E(BOND)=596.287 E(ANGL)=161.728 | | E(DIHE)=1694.703 E(IMPR)=49.620 E(VDW )=1316.625 E(ELEC)=-20061.065 | | E(HARM)=0.000 E(CDIH)=0.947 E(NOE )=3.596 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16243.774 grad(E)=2.330 E(BOND)=593.508 E(ANGL)=160.872 | | E(DIHE)=1694.628 E(IMPR)=50.107 E(VDW )=1315.210 E(ELEC)=-20062.613 | | E(HARM)=0.000 E(CDIH)=0.917 E(NOE )=3.597 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16243.779 grad(E)=2.397 E(BOND)=593.466 E(ANGL)=160.890 | | E(DIHE)=1694.626 E(IMPR)=50.213 E(VDW )=1315.171 E(ELEC)=-20062.658 | | E(HARM)=0.000 E(CDIH)=0.916 E(NOE )=3.597 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-16250.967 grad(E)=1.989 E(BOND)=592.057 E(ANGL)=160.686 | | E(DIHE)=1694.451 E(IMPR)=49.595 E(VDW )=1313.502 E(ELEC)=-20065.750 | | E(HARM)=0.000 E(CDIH)=0.888 E(NOE )=3.604 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16251.144 grad(E)=2.313 E(BOND)=592.094 E(ANGL)=160.915 | | E(DIHE)=1694.421 E(IMPR)=50.041 E(VDW )=1313.213 E(ELEC)=-20066.316 | | E(HARM)=0.000 E(CDIH)=0.883 E(NOE )=3.605 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-16259.345 grad(E)=1.668 E(BOND)=592.408 E(ANGL)=159.806 | | E(DIHE)=1694.321 E(IMPR)=49.474 E(VDW )=1311.206 E(ELEC)=-20071.077 | | E(HARM)=0.000 E(CDIH)=0.899 E(NOE )=3.616 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16259.672 grad(E)=1.996 E(BOND)=593.024 E(ANGL)=160.066 | | E(DIHE)=1694.301 E(IMPR)=49.887 E(VDW )=1310.756 E(ELEC)=-20072.228 | | E(HARM)=0.000 E(CDIH)=0.903 E(NOE )=3.620 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16265.998 grad(E)=2.395 E(BOND)=594.778 E(ANGL)=159.483 | | E(DIHE)=1694.198 E(IMPR)=49.912 E(VDW )=1308.599 E(ELEC)=-20077.569 | | E(HARM)=0.000 E(CDIH)=0.965 E(NOE )=3.636 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16265.998 grad(E)=2.385 E(BOND)=594.764 E(ANGL)=159.478 | | E(DIHE)=1694.198 E(IMPR)=49.899 E(VDW )=1308.607 E(ELEC)=-20077.546 | | E(HARM)=0.000 E(CDIH)=0.965 E(NOE )=3.636 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16271.768 grad(E)=2.906 E(BOND)=596.136 E(ANGL)=159.446 | | E(DIHE)=1694.008 E(IMPR)=50.444 E(VDW )=1306.529 E(ELEC)=-20082.999 | | E(HARM)=0.000 E(CDIH)=1.004 E(NOE )=3.664 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16271.813 grad(E)=2.664 E(BOND)=595.949 E(ANGL)=159.366 | | E(DIHE)=1694.023 E(IMPR)=50.061 E(VDW )=1306.686 E(ELEC)=-20082.561 | | E(HARM)=0.000 E(CDIH)=1.001 E(NOE )=3.661 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-16280.174 grad(E)=1.831 E(BOND)=596.231 E(ANGL)=159.017 | | E(DIHE)=1693.839 E(IMPR)=49.015 E(VDW )=1304.746 E(ELEC)=-20087.722 | | E(HARM)=0.000 E(CDIH)=1.005 E(NOE )=3.697 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16282.156 grad(E)=2.510 E(BOND)=597.575 E(ANGL)=160.124 | | E(DIHE)=1693.709 E(IMPR)=49.990 E(VDW )=1303.421 E(ELEC)=-20091.710 | | E(HARM)=0.000 E(CDIH)=1.008 E(NOE )=3.728 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16292.312 grad(E)=2.671 E(BOND)=597.714 E(ANGL)=159.688 | | E(DIHE)=1693.550 E(IMPR)=50.485 E(VDW )=1301.001 E(ELEC)=-20099.523 | | E(HARM)=0.000 E(CDIH)=0.977 E(NOE )=3.795 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16292.428 grad(E)=2.974 E(BOND)=598.006 E(ANGL)=159.923 | | E(DIHE)=1693.534 E(IMPR)=51.015 E(VDW )=1300.761 E(ELEC)=-20100.444 | | E(HARM)=0.000 E(CDIH)=0.974 E(NOE )=3.804 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-16297.373 grad(E)=3.825 E(BOND)=601.088 E(ANGL)=160.608 | | E(DIHE)=1693.326 E(IMPR)=53.216 E(VDW )=1298.909 E(ELEC)=-20109.353 | | E(HARM)=0.000 E(CDIH)=0.948 E(NOE )=3.886 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16299.192 grad(E)=2.305 E(BOND)=599.388 E(ANGL)=159.869 | | E(DIHE)=1693.391 E(IMPR)=50.234 E(VDW )=1299.437 E(ELEC)=-20106.326 | | E(HARM)=0.000 E(CDIH)=0.957 E(NOE )=3.857 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-16304.820 grad(E)=1.358 E(BOND)=599.896 E(ANGL)=158.795 | | E(DIHE)=1693.321 E(IMPR)=49.428 E(VDW )=1298.701 E(ELEC)=-20109.800 | | E(HARM)=0.000 E(CDIH)=0.955 E(NOE )=3.885 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-16305.796 grad(E)=1.671 E(BOND)=600.944 E(ANGL)=158.940 | | E(DIHE)=1693.281 E(IMPR)=49.822 E(VDW )=1298.320 E(ELEC)=-20111.960 | | E(HARM)=0.000 E(CDIH)=0.954 E(NOE )=3.904 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-16309.946 grad(E)=1.363 E(BOND)=600.883 E(ANGL)=157.947 | | E(DIHE)=1693.134 E(IMPR)=49.593 E(VDW )=1297.888 E(ELEC)=-20114.250 | | E(HARM)=0.000 E(CDIH)=0.937 E(NOE )=3.921 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16310.112 grad(E)=1.646 E(BOND)=601.080 E(ANGL)=158.002 | | E(DIHE)=1693.100 E(IMPR)=49.852 E(VDW )=1297.802 E(ELEC)=-20114.806 | | E(HARM)=0.000 E(CDIH)=0.933 E(NOE )=3.925 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16313.706 grad(E)=2.215 E(BOND)=600.312 E(ANGL)=157.320 | | E(DIHE)=1692.885 E(IMPR)=50.418 E(VDW )=1297.375 E(ELEC)=-20116.858 | | E(HARM)=0.000 E(CDIH)=0.913 E(NOE )=3.929 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16313.779 grad(E)=1.930 E(BOND)=600.307 E(ANGL)=157.277 | | E(DIHE)=1692.911 E(IMPR)=50.070 E(VDW )=1297.417 E(ELEC)=-20116.605 | | E(HARM)=0.000 E(CDIH)=0.916 E(NOE )=3.928 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16318.696 grad(E)=1.381 E(BOND)=599.253 E(ANGL)=156.731 | | E(DIHE)=1692.715 E(IMPR)=49.362 E(VDW )=1297.135 E(ELEC)=-20118.727 | | E(HARM)=0.000 E(CDIH)=0.915 E(NOE )=3.920 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16319.343 grad(E)=1.842 E(BOND)=599.206 E(ANGL)=157.029 | | E(DIHE)=1692.619 E(IMPR)=49.738 E(VDW )=1297.053 E(ELEC)=-20119.819 | | E(HARM)=0.000 E(CDIH)=0.914 E(NOE )=3.916 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16325.035 grad(E)=1.499 E(BOND)=597.231 E(ANGL)=156.524 | | E(DIHE)=1692.519 E(IMPR)=49.323 E(VDW )=1297.266 E(ELEC)=-20122.722 | | E(HARM)=0.000 E(CDIH)=0.928 E(NOE )=3.896 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16325.121 grad(E)=1.688 E(BOND)=597.169 E(ANGL)=156.707 | | E(DIHE)=1692.509 E(IMPR)=49.473 E(VDW )=1297.321 E(ELEC)=-20123.124 | | E(HARM)=0.000 E(CDIH)=0.930 E(NOE )=3.894 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16327.079 grad(E)=3.030 E(BOND)=596.133 E(ANGL)=157.175 | | E(DIHE)=1692.320 E(IMPR)=51.195 E(VDW )=1297.728 E(ELEC)=-20126.420 | | E(HARM)=0.000 E(CDIH)=0.928 E(NOE )=3.862 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-16328.158 grad(E)=1.791 E(BOND)=596.205 E(ANGL)=156.635 | | E(DIHE)=1692.388 E(IMPR)=49.463 E(VDW )=1297.540 E(ELEC)=-20125.191 | | E(HARM)=0.000 E(CDIH)=0.929 E(NOE )=3.873 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-16331.443 grad(E)=1.413 E(BOND)=595.402 E(ANGL)=156.618 | | E(DIHE)=1692.193 E(IMPR)=48.935 E(VDW )=1297.857 E(ELEC)=-20127.215 | | E(HARM)=0.000 E(CDIH)=0.918 E(NOE )=3.848 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16331.465 grad(E)=1.530 E(BOND)=595.391 E(ANGL)=156.688 | | E(DIHE)=1692.176 E(IMPR)=49.019 E(VDW )=1297.892 E(ELEC)=-20127.394 | | E(HARM)=0.000 E(CDIH)=0.917 E(NOE )=3.846 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-16334.307 grad(E)=1.461 E(BOND)=594.848 E(ANGL)=156.320 | | E(DIHE)=1692.064 E(IMPR)=48.822 E(VDW )=1298.190 E(ELEC)=-20129.286 | | E(HARM)=0.000 E(CDIH)=0.910 E(NOE )=3.825 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16334.399 grad(E)=1.745 E(BOND)=594.828 E(ANGL)=156.365 | | E(DIHE)=1692.042 E(IMPR)=49.065 E(VDW )=1298.266 E(ELEC)=-20129.693 | | E(HARM)=0.000 E(CDIH)=0.908 E(NOE )=3.820 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0001 ----------------------- | Etotal =-16337.621 grad(E)=1.406 E(BOND)=594.683 E(ANGL)=156.308 | | E(DIHE)=1691.967 E(IMPR)=48.462 E(VDW )=1298.676 E(ELEC)=-20132.414 | | E(HARM)=0.000 E(CDIH)=0.900 E(NOE )=3.797 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16337.652 grad(E)=1.547 E(BOND)=594.733 E(ANGL)=156.380 | | E(DIHE)=1691.960 E(IMPR)=48.560 E(VDW )=1298.728 E(ELEC)=-20132.708 | | E(HARM)=0.000 E(CDIH)=0.899 E(NOE )=3.795 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-16341.256 grad(E)=1.118 E(BOND)=594.466 E(ANGL)=155.810 | | E(DIHE)=1691.825 E(IMPR)=48.295 E(VDW )=1299.146 E(ELEC)=-20135.465 | | E(HARM)=0.000 E(CDIH)=0.885 E(NOE )=3.781 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16341.983 grad(E)=1.560 E(BOND)=594.816 E(ANGL)=156.099 | | E(DIHE)=1691.739 E(IMPR)=48.592 E(VDW )=1299.496 E(ELEC)=-20137.372 | | E(HARM)=0.000 E(CDIH)=0.875 E(NOE )=3.773 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16343.672 grad(E)=2.847 E(BOND)=596.103 E(ANGL)=156.496 | | E(DIHE)=1691.580 E(IMPR)=50.428 E(VDW )=1300.591 E(ELEC)=-20143.479 | | E(HARM)=0.000 E(CDIH)=0.849 E(NOE )=3.761 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= -0.0001 ----------------------- | Etotal =-16344.673 grad(E)=1.667 E(BOND)=595.330 E(ANGL)=155.982 | | E(DIHE)=1691.637 E(IMPR)=48.783 E(VDW )=1300.140 E(ELEC)=-20141.169 | | E(HARM)=0.000 E(CDIH)=0.858 E(NOE )=3.765 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-16347.299 grad(E)=1.323 E(BOND)=596.611 E(ANGL)=156.315 | | E(DIHE)=1691.520 E(IMPR)=48.427 E(VDW )=1300.867 E(ELEC)=-20145.641 | | E(HARM)=0.000 E(CDIH)=0.847 E(NOE )=3.754 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16347.301 grad(E)=1.292 E(BOND)=596.568 E(ANGL)=156.290 | | E(DIHE)=1691.523 E(IMPR)=48.406 E(VDW )=1300.849 E(ELEC)=-20145.538 | | E(HARM)=0.000 E(CDIH)=0.847 E(NOE )=3.754 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-16349.810 grad(E)=0.949 E(BOND)=596.920 E(ANGL)=155.896 | | E(DIHE)=1691.456 E(IMPR)=48.166 E(VDW )=1301.399 E(ELEC)=-20148.226 | | E(HARM)=0.000 E(CDIH)=0.838 E(NOE )=3.740 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0002 ----------------------- | Etotal =-16351.143 grad(E)=1.380 E(BOND)=598.166 E(ANGL)=156.287 | | E(DIHE)=1691.368 E(IMPR)=48.291 E(VDW )=1302.267 E(ELEC)=-20152.068 | | E(HARM)=0.000 E(CDIH)=0.826 E(NOE )=3.722 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16355.217 grad(E)=1.342 E(BOND)=599.277 E(ANGL)=156.068 | | E(DIHE)=1691.224 E(IMPR)=48.564 E(VDW )=1303.708 E(ELEC)=-20158.541 | | E(HARM)=0.000 E(CDIH)=0.788 E(NOE )=3.695 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16355.232 grad(E)=1.425 E(BOND)=599.427 E(ANGL)=156.145 | | E(DIHE)=1691.215 E(IMPR)=48.645 E(VDW )=1303.810 E(ELEC)=-20158.954 | | E(HARM)=0.000 E(CDIH)=0.786 E(NOE )=3.693 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-16356.202 grad(E)=2.818 E(BOND)=600.837 E(ANGL)=156.392 | | E(DIHE)=1690.962 E(IMPR)=50.613 E(VDW )=1305.456 E(ELEC)=-20164.922 | | E(HARM)=0.000 E(CDIH)=0.768 E(NOE )=3.691 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-16357.551 grad(E)=1.475 E(BOND)=599.918 E(ANGL)=155.953 | | E(DIHE)=1691.068 E(IMPR)=48.685 E(VDW )=1304.702 E(ELEC)=-20162.345 | | E(HARM)=0.000 E(CDIH)=0.776 E(NOE )=3.691 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-16359.704 grad(E)=1.359 E(BOND)=600.365 E(ANGL)=155.652 | | E(DIHE)=1690.918 E(IMPR)=48.636 E(VDW )=1305.607 E(ELEC)=-20165.357 | | E(HARM)=0.000 E(CDIH)=0.776 E(NOE )=3.700 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-16359.715 grad(E)=1.264 E(BOND)=600.302 E(ANGL)=155.635 | | E(DIHE)=1690.928 E(IMPR)=48.558 E(VDW )=1305.543 E(ELEC)=-20165.156 | | E(HARM)=0.000 E(CDIH)=0.776 E(NOE )=3.699 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-16361.539 grad(E)=1.179 E(BOND)=600.225 E(ANGL)=155.223 | | E(DIHE)=1690.958 E(IMPR)=48.435 E(VDW )=1306.135 E(ELEC)=-20167.000 | | E(HARM)=0.000 E(CDIH)=0.776 E(NOE )=3.710 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16361.580 grad(E)=1.367 E(BOND)=600.260 E(ANGL)=155.209 | | E(DIHE)=1690.964 E(IMPR)=48.577 E(VDW )=1306.244 E(ELEC)=-20167.321 | | E(HARM)=0.000 E(CDIH)=0.776 E(NOE )=3.712 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-16363.605 grad(E)=1.171 E(BOND)=600.087 E(ANGL)=155.071 | | E(DIHE)=1690.982 E(IMPR)=48.344 E(VDW )=1306.898 E(ELEC)=-20169.487 | | E(HARM)=0.000 E(CDIH)=0.774 E(NOE )=3.727 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16363.619 grad(E)=1.274 E(BOND)=600.105 E(ANGL)=155.099 | | E(DIHE)=1690.984 E(IMPR)=48.417 E(VDW )=1306.964 E(ELEC)=-20169.689 | | E(HARM)=0.000 E(CDIH)=0.774 E(NOE )=3.728 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-16365.955 grad(E)=0.987 E(BOND)=599.459 E(ANGL)=155.122 | | E(DIHE)=1690.802 E(IMPR)=48.106 E(VDW )=1307.658 E(ELEC)=-20171.616 | | E(HARM)=0.000 E(CDIH)=0.771 E(NOE )=3.742 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16366.223 grad(E)=1.322 E(BOND)=599.357 E(ANGL)=155.361 | | E(DIHE)=1690.720 E(IMPR)=48.332 E(VDW )=1308.012 E(ELEC)=-20172.523 | | E(HARM)=0.000 E(CDIH)=0.770 E(NOE )=3.749 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16368.272 grad(E)=1.725 E(BOND)=598.588 E(ANGL)=155.816 | | E(DIHE)=1690.575 E(IMPR)=48.338 E(VDW )=1309.186 E(ELEC)=-20175.312 | | E(HARM)=0.000 E(CDIH)=0.770 E(NOE )=3.768 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16368.370 grad(E)=1.403 E(BOND)=598.629 E(ANGL)=155.628 | | E(DIHE)=1690.599 E(IMPR)=48.095 E(VDW )=1308.968 E(ELEC)=-20174.823 | | E(HARM)=0.000 E(CDIH)=0.770 E(NOE )=3.765 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-16370.041 grad(E)=1.405 E(BOND)=597.979 E(ANGL)=155.722 | | E(DIHE)=1690.508 E(IMPR)=48.043 E(VDW )=1310.017 E(ELEC)=-20176.858 | | E(HARM)=0.000 E(CDIH)=0.769 E(NOE )=3.779 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16370.127 grad(E)=1.123 E(BOND)=598.031 E(ANGL)=155.630 | | E(DIHE)=1690.524 E(IMPR)=47.815 E(VDW )=1309.818 E(ELEC)=-20176.491 | | E(HARM)=0.000 E(CDIH)=0.769 E(NOE )=3.776 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-16371.731 grad(E)=0.735 E(BOND)=597.610 E(ANGL)=155.175 | | E(DIHE)=1690.451 E(IMPR)=47.633 E(VDW )=1310.383 E(ELEC)=-20177.535 | | E(HARM)=0.000 E(CDIH)=0.770 E(NOE )=3.781 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16372.085 grad(E)=0.973 E(BOND)=597.546 E(ANGL)=155.148 | | E(DIHE)=1690.399 E(IMPR)=47.749 E(VDW )=1310.823 E(ELEC)=-20178.306 | | E(HARM)=0.000 E(CDIH)=0.771 E(NOE )=3.785 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-16373.596 grad(E)=1.184 E(BOND)=597.400 E(ANGL)=154.766 | | E(DIHE)=1690.298 E(IMPR)=48.016 E(VDW )=1311.438 E(ELEC)=-20180.089 | | E(HARM)=0.000 E(CDIH)=0.786 E(NOE )=3.790 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-16373.597 grad(E)=1.216 E(BOND)=597.405 E(ANGL)=154.766 | | E(DIHE)=1690.295 E(IMPR)=48.042 E(VDW )=1311.456 E(ELEC)=-20180.138 | | E(HARM)=0.000 E(CDIH)=0.786 E(NOE )=3.790 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-16375.161 grad(E)=0.951 E(BOND)=597.455 E(ANGL)=154.562 | | E(DIHE)=1690.214 E(IMPR)=47.905 E(VDW )=1312.165 E(ELEC)=-20182.059 | | E(HARM)=0.000 E(CDIH)=0.800 E(NOE )=3.797 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16375.163 grad(E)=0.984 E(BOND)=597.469 E(ANGL)=154.571 | | E(DIHE)=1690.211 E(IMPR)=47.924 E(VDW )=1312.191 E(ELEC)=-20182.128 | | E(HARM)=0.000 E(CDIH)=0.801 E(NOE )=3.797 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-16376.617 grad(E)=0.704 E(BOND)=597.725 E(ANGL)=154.387 | | E(DIHE)=1690.137 E(IMPR)=47.783 E(VDW )=1312.705 E(ELEC)=-20183.961 | | E(HARM)=0.000 E(CDIH)=0.805 E(NOE )=3.802 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16376.923 grad(E)=0.982 E(BOND)=598.105 E(ANGL)=154.510 | | E(DIHE)=1690.088 E(IMPR)=47.940 E(VDW )=1313.091 E(ELEC)=-20185.270 | | E(HARM)=0.000 E(CDIH)=0.807 E(NOE )=3.805 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16378.300 grad(E)=1.421 E(BOND)=598.966 E(ANGL)=154.577 | | E(DIHE)=1690.132 E(IMPR)=48.148 E(VDW )=1313.954 E(ELEC)=-20188.702 | | E(HARM)=0.000 E(CDIH)=0.809 E(NOE )=3.816 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16378.366 grad(E)=1.159 E(BOND)=598.751 E(ANGL)=154.486 | | E(DIHE)=1690.123 E(IMPR)=47.956 E(VDW )=1313.795 E(ELEC)=-20188.099 | | E(HARM)=0.000 E(CDIH)=0.809 E(NOE )=3.814 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-16379.466 grad(E)=1.380 E(BOND)=599.431 E(ANGL)=154.423 | | E(DIHE)=1690.156 E(IMPR)=48.117 E(VDW )=1314.524 E(ELEC)=-20190.751 | | E(HARM)=0.000 E(CDIH)=0.813 E(NOE )=3.821 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16379.532 grad(E)=1.093 E(BOND)=599.258 E(ANGL)=154.388 | | E(DIHE)=1690.149 E(IMPR)=47.906 E(VDW )=1314.380 E(ELEC)=-20190.243 | | E(HARM)=0.000 E(CDIH)=0.812 E(NOE )=3.820 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-16380.961 grad(E)=0.735 E(BOND)=599.633 E(ANGL)=154.094 | | E(DIHE)=1690.129 E(IMPR)=47.734 E(VDW )=1314.885 E(ELEC)=-20192.078 | | E(HARM)=0.000 E(CDIH)=0.821 E(NOE )=3.821 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16381.199 grad(E)=0.976 E(BOND)=600.022 E(ANGL)=154.116 | | E(DIHE)=1690.122 E(IMPR)=47.873 E(VDW )=1315.210 E(ELEC)=-20193.190 | | E(HARM)=0.000 E(CDIH)=0.826 E(NOE )=3.822 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16382.523 grad(E)=1.126 E(BOND)=600.336 E(ANGL)=153.871 | | E(DIHE)=1690.135 E(IMPR)=47.945 E(VDW )=1315.942 E(ELEC)=-20195.411 | | E(HARM)=0.000 E(CDIH)=0.845 E(NOE )=3.814 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-16382.523 grad(E)=1.121 E(BOND)=600.333 E(ANGL)=153.871 | | E(DIHE)=1690.135 E(IMPR)=47.941 E(VDW )=1315.939 E(ELEC)=-20195.400 | | E(HARM)=0.000 E(CDIH)=0.844 E(NOE )=3.814 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-16383.830 grad(E)=0.900 E(BOND)=600.751 E(ANGL)=153.859 | | E(DIHE)=1690.102 E(IMPR)=47.801 E(VDW )=1316.759 E(ELEC)=-20197.767 | | E(HARM)=0.000 E(CDIH)=0.864 E(NOE )=3.802 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16383.830 grad(E)=0.888 E(BOND)=600.742 E(ANGL)=153.855 | | E(DIHE)=1690.102 E(IMPR)=47.794 E(VDW )=1316.748 E(ELEC)=-20197.737 | | E(HARM)=0.000 E(CDIH)=0.864 E(NOE )=3.802 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-16384.948 grad(E)=0.772 E(BOND)=600.765 E(ANGL)=153.771 | | E(DIHE)=1690.056 E(IMPR)=47.771 E(VDW )=1317.303 E(ELEC)=-20199.281 | | E(HARM)=0.000 E(CDIH)=0.870 E(NOE )=3.796 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16385.116 grad(E)=1.099 E(BOND)=600.887 E(ANGL)=153.857 | | E(DIHE)=1690.033 E(IMPR)=47.965 E(VDW )=1317.628 E(ELEC)=-20200.152 | | E(HARM)=0.000 E(CDIH)=0.874 E(NOE )=3.793 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-16386.215 grad(E)=1.121 E(BOND)=601.092 E(ANGL)=154.056 | | E(DIHE)=1689.998 E(IMPR)=48.039 E(VDW )=1318.551 E(ELEC)=-20202.613 | | E(HARM)=0.000 E(CDIH)=0.873 E(NOE )=3.788 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16386.239 grad(E)=0.969 E(BOND)=601.041 E(ANGL)=154.001 | | E(DIHE)=1690.002 E(IMPR)=47.927 E(VDW )=1318.431 E(ELEC)=-20202.303 | | E(HARM)=0.000 E(CDIH)=0.873 E(NOE )=3.789 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-16387.499 grad(E)=0.669 E(BOND)=600.911 E(ANGL)=154.005 | | E(DIHE)=1690.003 E(IMPR)=47.805 E(VDW )=1319.118 E(ELEC)=-20204.000 | | E(HARM)=0.000 E(CDIH)=0.869 E(NOE )=3.790 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16387.805 grad(E)=0.922 E(BOND)=601.001 E(ANGL)=154.262 | | E(DIHE)=1690.009 E(IMPR)=47.922 E(VDW )=1319.685 E(ELEC)=-20205.340 | | E(HARM)=0.000 E(CDIH)=0.865 E(NOE )=3.791 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16389.389 grad(E)=0.726 E(BOND)=600.560 E(ANGL)=154.233 | | E(DIHE)=1689.901 E(IMPR)=47.927 E(VDW )=1320.896 E(ELEC)=-20207.577 | | E(HARM)=0.000 E(CDIH)=0.872 E(NOE )=3.800 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16389.412 grad(E)=0.814 E(BOND)=600.560 E(ANGL)=154.302 | | E(DIHE)=1689.888 E(IMPR)=47.977 E(VDW )=1321.067 E(ELEC)=-20207.879 | | E(HARM)=0.000 E(CDIH)=0.873 E(NOE )=3.801 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16390.668 grad(E)=1.027 E(BOND)=599.814 E(ANGL)=154.156 | | E(DIHE)=1689.973 E(IMPR)=47.922 E(VDW )=1322.173 E(ELEC)=-20209.400 | | E(HARM)=0.000 E(CDIH)=0.880 E(NOE )=3.814 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16390.668 grad(E)=1.028 E(BOND)=599.813 E(ANGL)=154.156 | | E(DIHE)=1689.973 E(IMPR)=47.922 E(VDW )=1322.175 E(ELEC)=-20209.402 | | E(HARM)=0.000 E(CDIH)=0.880 E(NOE )=3.814 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-16391.461 grad(E)=1.329 E(BOND)=599.366 E(ANGL)=154.232 | | E(DIHE)=1690.030 E(IMPR)=48.067 E(VDW )=1323.331 E(ELEC)=-20211.195 | | E(HARM)=0.000 E(CDIH)=0.880 E(NOE )=3.827 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16391.586 grad(E)=0.931 E(BOND)=599.428 E(ANGL)=154.145 | | E(DIHE)=1690.014 E(IMPR)=47.824 E(VDW )=1323.012 E(ELEC)=-20210.713 | | E(HARM)=0.000 E(CDIH)=0.880 E(NOE )=3.824 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-16392.524 grad(E)=0.683 E(BOND)=599.052 E(ANGL)=154.118 | | E(DIHE)=1690.035 E(IMPR)=47.697 E(VDW )=1323.771 E(ELEC)=-20211.901 | | E(HARM)=0.000 E(CDIH)=0.872 E(NOE )=3.830 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-16392.583 grad(E)=0.852 E(BOND)=598.984 E(ANGL)=154.177 | | E(DIHE)=1690.043 E(IMPR)=47.772 E(VDW )=1324.021 E(ELEC)=-20212.282 | | E(HARM)=0.000 E(CDIH)=0.870 E(NOE )=3.832 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-16393.424 grad(E)=0.880 E(BOND)=598.768 E(ANGL)=154.194 | | E(DIHE)=1690.111 E(IMPR)=47.786 E(VDW )=1324.936 E(ELEC)=-20213.921 | | E(HARM)=0.000 E(CDIH)=0.864 E(NOE )=3.838 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16393.424 grad(E)=0.886 E(BOND)=598.767 E(ANGL)=154.196 | | E(DIHE)=1690.112 E(IMPR)=47.790 E(VDW )=1324.943 E(ELEC)=-20213.933 | | E(HARM)=0.000 E(CDIH)=0.864 E(NOE )=3.838 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-16394.359 grad(E)=0.666 E(BOND)=598.967 E(ANGL)=154.275 | | E(DIHE)=1690.153 E(IMPR)=47.641 E(VDW )=1325.929 E(ELEC)=-20216.030 | | E(HARM)=0.000 E(CDIH)=0.863 E(NOE )=3.843 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16394.371 grad(E)=0.742 E(BOND)=599.017 E(ANGL)=154.316 | | E(DIHE)=1690.159 E(IMPR)=47.669 E(VDW )=1326.057 E(ELEC)=-20216.295 | | E(HARM)=0.000 E(CDIH)=0.863 E(NOE )=3.844 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-16395.329 grad(E)=0.606 E(BOND)=599.320 E(ANGL)=154.224 | | E(DIHE)=1690.147 E(IMPR)=47.487 E(VDW )=1326.892 E(ELEC)=-20218.103 | | E(HARM)=0.000 E(CDIH)=0.859 E(NOE )=3.846 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16395.560 grad(E)=0.913 E(BOND)=599.705 E(ANGL)=154.335 | | E(DIHE)=1690.139 E(IMPR)=47.518 E(VDW )=1327.566 E(ELEC)=-20219.527 | | E(HARM)=0.000 E(CDIH)=0.855 E(NOE )=3.848 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16396.485 grad(E)=1.161 E(BOND)=600.467 E(ANGL)=154.392 | | E(DIHE)=1690.208 E(IMPR)=47.408 E(VDW )=1329.050 E(ELEC)=-20222.703 | | E(HARM)=0.000 E(CDIH)=0.845 E(NOE )=3.848 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16396.533 grad(E)=0.936 E(BOND)=600.288 E(ANGL)=154.338 | | E(DIHE)=1690.195 E(IMPR)=47.303 E(VDW )=1328.776 E(ELEC)=-20222.127 | | E(HARM)=0.000 E(CDIH)=0.846 E(NOE )=3.848 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0001 ----------------------- | Etotal =-16397.370 grad(E)=0.859 E(BOND)=600.791 E(ANGL)=154.388 | | E(DIHE)=1690.235 E(IMPR)=47.063 E(VDW )=1330.055 E(ELEC)=-20224.588 | | E(HARM)=0.000 E(CDIH)=0.839 E(NOE )=3.847 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16397.387 grad(E)=0.745 E(BOND)=600.705 E(ANGL)=154.351 | | E(DIHE)=1690.229 E(IMPR)=47.032 E(VDW )=1329.895 E(ELEC)=-20224.285 | | E(HARM)=0.000 E(CDIH)=0.840 E(NOE )=3.847 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-16398.140 grad(E)=0.601 E(BOND)=600.853 E(ANGL)=154.259 | | E(DIHE)=1690.173 E(IMPR)=46.987 E(VDW )=1330.595 E(ELEC)=-20225.697 | | E(HARM)=0.000 E(CDIH)=0.842 E(NOE )=3.848 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16398.278 grad(E)=0.864 E(BOND)=601.026 E(ANGL)=154.300 | | E(DIHE)=1690.138 E(IMPR)=47.120 E(VDW )=1331.058 E(ELEC)=-20226.612 | | E(HARM)=0.000 E(CDIH)=0.843 E(NOE )=3.848 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-16399.048 grad(E)=0.910 E(BOND)=601.628 E(ANGL)=154.370 | | E(DIHE)=1690.078 E(IMPR)=47.173 E(VDW )=1332.272 E(ELEC)=-20229.269 | | E(HARM)=0.000 E(CDIH)=0.853 E(NOE )=3.847 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16399.063 grad(E)=0.794 E(BOND)=601.534 E(ANGL)=154.337 | | E(DIHE)=1690.085 E(IMPR)=47.109 E(VDW )=1332.124 E(ELEC)=-20228.949 | | E(HARM)=0.000 E(CDIH)=0.852 E(NOE )=3.847 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-16399.860 grad(E)=0.593 E(BOND)=601.865 E(ANGL)=154.232 | | E(DIHE)=1690.104 E(IMPR)=47.086 E(VDW )=1333.074 E(ELEC)=-20230.925 | | E(HARM)=0.000 E(CDIH)=0.858 E(NOE )=3.845 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16399.894 grad(E)=0.714 E(BOND)=601.986 E(ANGL)=154.256 | | E(DIHE)=1690.110 E(IMPR)=47.154 E(VDW )=1333.314 E(ELEC)=-20231.417 | | E(HARM)=0.000 E(CDIH)=0.859 E(NOE )=3.844 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16400.760 grad(E)=0.675 E(BOND)=602.164 E(ANGL)=154.211 | | E(DIHE)=1690.124 E(IMPR)=47.170 E(VDW )=1334.328 E(ELEC)=-20233.460 | | E(HARM)=0.000 E(CDIH)=0.862 E(NOE )=3.840 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-16400.843 grad(E)=0.909 E(BOND)=602.307 E(ANGL)=154.281 | | E(DIHE)=1690.130 E(IMPR)=47.293 E(VDW )=1334.760 E(ELEC)=-20234.315 | | E(HARM)=0.000 E(CDIH)=0.863 E(NOE )=3.838 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-16401.550 grad(E)=1.212 E(BOND)=602.372 E(ANGL)=154.534 | | E(DIHE)=1690.114 E(IMPR)=47.463 E(VDW )=1336.306 E(ELEC)=-20237.037 | | E(HARM)=0.000 E(CDIH)=0.863 E(NOE )=3.835 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16401.599 grad(E)=0.947 E(BOND)=602.333 E(ANGL)=154.451 | | E(DIHE)=1690.117 E(IMPR)=47.297 E(VDW )=1335.987 E(ELEC)=-20236.482 | | E(HARM)=0.000 E(CDIH)=0.863 E(NOE )=3.835 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-16402.630 grad(E)=0.607 E(BOND)=602.146 E(ANGL)=154.587 | | E(DIHE)=1690.087 E(IMPR)=47.115 E(VDW )=1337.245 E(ELEC)=-20238.508 | | E(HARM)=0.000 E(CDIH)=0.862 E(NOE )=3.836 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-16402.787 grad(E)=0.786 E(BOND)=602.152 E(ANGL)=154.811 | | E(DIHE)=1690.071 E(IMPR)=47.168 E(VDW )=1337.976 E(ELEC)=-20239.664 | | E(HARM)=0.000 E(CDIH)=0.862 E(NOE )=3.837 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16403.813 grad(E)=0.654 E(BOND)=601.701 E(ANGL)=154.630 | | E(DIHE)=1690.085 E(IMPR)=47.195 E(VDW )=1339.384 E(ELEC)=-20241.509 | | E(HARM)=0.000 E(CDIH)=0.866 E(NOE )=3.836 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-16403.883 grad(E)=0.834 E(BOND)=601.625 E(ANGL)=154.667 | | E(DIHE)=1690.091 E(IMPR)=47.297 E(VDW )=1339.865 E(ELEC)=-20242.131 | | E(HARM)=0.000 E(CDIH)=0.868 E(NOE )=3.835 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16404.437 grad(E)=1.272 E(BOND)=601.327 E(ANGL)=154.553 | | E(DIHE)=1690.115 E(IMPR)=47.758 E(VDW )=1341.794 E(ELEC)=-20244.682 | | E(HARM)=0.000 E(CDIH)=0.874 E(NOE )=3.825 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-16404.616 grad(E)=0.806 E(BOND)=601.364 E(ANGL)=154.524 | | E(DIHE)=1690.106 E(IMPR)=47.378 E(VDW )=1341.151 E(ELEC)=-20243.839 | | E(HARM)=0.000 E(CDIH)=0.872 E(NOE )=3.828 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-16405.493 grad(E)=0.616 E(BOND)=601.263 E(ANGL)=154.468 | | E(DIHE)=1690.115 E(IMPR)=47.318 E(VDW )=1342.315 E(ELEC)=-20245.662 | | E(HARM)=0.000 E(CDIH)=0.873 E(NOE )=3.816 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16405.569 grad(E)=0.798 E(BOND)=601.298 E(ANGL)=154.531 | | E(DIHE)=1690.120 E(IMPR)=47.398 E(VDW )=1342.779 E(ELEC)=-20246.379 | | E(HARM)=0.000 E(CDIH)=0.874 E(NOE )=3.811 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16406.457 grad(E)=1.031 E(BOND)=601.444 E(ANGL)=154.659 | | E(DIHE)=1690.011 E(IMPR)=47.709 E(VDW )=1344.376 E(ELEC)=-20249.321 | | E(HARM)=0.000 E(CDIH)=0.868 E(NOE )=3.796 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16406.460 grad(E)=0.982 E(BOND)=601.429 E(ANGL)=154.643 | | E(DIHE)=1690.016 E(IMPR)=47.670 E(VDW )=1344.301 E(ELEC)=-20249.184 | | E(HARM)=0.000 E(CDIH)=0.868 E(NOE )=3.796 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-16407.438 grad(E)=0.767 E(BOND)=601.722 E(ANGL)=154.834 | | E(DIHE)=1689.972 E(IMPR)=47.638 E(VDW )=1345.928 E(ELEC)=-20252.176 | | E(HARM)=0.000 E(CDIH)=0.860 E(NOE )=3.785 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16407.448 grad(E)=0.844 E(BOND)=601.774 E(ANGL)=154.879 | | E(DIHE)=1689.967 E(IMPR)=47.686 E(VDW )=1346.108 E(ELEC)=-20252.504 | | E(HARM)=0.000 E(CDIH)=0.859 E(NOE )=3.784 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-16408.522 grad(E)=0.614 E(BOND)=602.005 E(ANGL)=154.722 | | E(DIHE)=1690.001 E(IMPR)=47.613 E(VDW )=1347.531 E(ELEC)=-20255.024 | | E(HARM)=0.000 E(CDIH)=0.853 E(NOE )=3.777 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16408.830 grad(E)=0.883 E(BOND)=602.412 E(ANGL)=154.821 | | E(DIHE)=1690.036 E(IMPR)=47.738 E(VDW )=1348.823 E(ELEC)=-20257.280 | | E(HARM)=0.000 E(CDIH)=0.848 E(NOE )=3.772 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16410.433 grad(E)=0.939 E(BOND)=602.837 E(ANGL)=154.721 | | E(DIHE)=1690.055 E(IMPR)=47.700 E(VDW )=1351.568 E(ELEC)=-20261.913 | | E(HARM)=0.000 E(CDIH)=0.838 E(NOE )=3.761 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16410.475 grad(E)=1.104 E(BOND)=602.992 E(ANGL)=154.790 | | E(DIHE)=1690.061 E(IMPR)=47.784 E(VDW )=1352.097 E(ELEC)=-20262.793 | | E(HARM)=0.000 E(CDIH)=0.836 E(NOE )=3.759 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16411.163 grad(E)=1.854 E(BOND)=603.913 E(ANGL)=154.781 | | E(DIHE)=1690.058 E(IMPR)=48.485 E(VDW )=1355.414 E(ELEC)=-20268.387 | | E(HARM)=0.000 E(CDIH)=0.826 E(NOE )=3.748 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-16411.515 grad(E)=1.099 E(BOND)=603.488 E(ANGL)=154.695 | | E(DIHE)=1690.058 E(IMPR)=47.808 E(VDW )=1354.182 E(ELEC)=-20266.328 | | E(HARM)=0.000 E(CDIH)=0.830 E(NOE )=3.751 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-16412.889 grad(E)=0.734 E(BOND)=604.016 E(ANGL)=154.423 | | E(DIHE)=1690.086 E(IMPR)=47.610 E(VDW )=1356.281 E(ELEC)=-20269.877 | | E(HARM)=0.000 E(CDIH)=0.825 E(NOE )=3.745 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-16413.060 grad(E)=0.954 E(BOND)=604.422 E(ANGL)=154.449 | | E(DIHE)=1690.103 E(IMPR)=47.703 E(VDW )=1357.339 E(ELEC)=-20271.641 | | E(HARM)=0.000 E(CDIH)=0.823 E(NOE )=3.743 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-16414.445 grad(E)=0.906 E(BOND)=605.043 E(ANGL)=154.183 | | E(DIHE)=1690.174 E(IMPR)=47.719 E(VDW )=1359.782 E(ELEC)=-20275.903 | | E(HARM)=0.000 E(CDIH)=0.815 E(NOE )=3.743 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-16414.499 grad(E)=1.099 E(BOND)=605.260 E(ANGL)=154.198 | | E(DIHE)=1690.191 E(IMPR)=47.846 E(VDW )=1360.375 E(ELEC)=-20276.926 | | E(HARM)=0.000 E(CDIH)=0.813 E(NOE )=3.743 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-16415.770 grad(E)=1.104 E(BOND)=605.813 E(ANGL)=154.387 | | E(DIHE)=1690.205 E(IMPR)=47.880 E(VDW )=1363.482 E(ELEC)=-20282.083 | | E(HARM)=0.000 E(CDIH)=0.792 E(NOE )=3.753 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-16415.788 grad(E)=0.982 E(BOND)=605.724 E(ANGL)=154.333 | | E(DIHE)=1690.203 E(IMPR)=47.795 E(VDW )=1363.154 E(ELEC)=-20281.543 | | E(HARM)=0.000 E(CDIH)=0.794 E(NOE )=3.752 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-16417.160 grad(E)=0.694 E(BOND)=605.779 E(ANGL)=154.626 | | E(DIHE)=1690.199 E(IMPR)=47.503 E(VDW )=1365.304 E(ELEC)=-20285.116 | | E(HARM)=0.000 E(CDIH)=0.779 E(NOE )=3.766 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16417.340 grad(E)=0.921 E(BOND)=605.970 E(ANGL)=154.973 | | E(DIHE)=1690.201 E(IMPR)=47.507 E(VDW )=1366.426 E(ELEC)=-20286.962 | | E(HARM)=0.000 E(CDIH)=0.771 E(NOE )=3.774 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16418.551 grad(E)=1.259 E(BOND)=606.021 E(ANGL)=154.779 | | E(DIHE)=1690.187 E(IMPR)=47.605 E(VDW )=1369.370 E(ELEC)=-20291.091 | | E(HARM)=0.000 E(CDIH)=0.776 E(NOE )=3.802 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16418.568 grad(E)=1.123 E(BOND)=605.985 E(ANGL)=154.765 | | E(DIHE)=1690.188 E(IMPR)=47.520 E(VDW )=1369.060 E(ELEC)=-20290.660 | | E(HARM)=0.000 E(CDIH)=0.775 E(NOE )=3.799 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-16419.814 grad(E)=0.959 E(BOND)=606.030 E(ANGL)=154.525 | | E(DIHE)=1690.204 E(IMPR)=47.340 E(VDW )=1371.693 E(ELEC)=-20294.226 | | E(HARM)=0.000 E(CDIH)=0.792 E(NOE )=3.827 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16419.814 grad(E)=0.973 E(BOND)=606.034 E(ANGL)=154.526 | | E(DIHE)=1690.205 E(IMPR)=47.347 E(VDW )=1371.732 E(ELEC)=-20294.278 | | E(HARM)=0.000 E(CDIH)=0.793 E(NOE )=3.828 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-16421.087 grad(E)=0.725 E(BOND)=605.644 E(ANGL)=154.303 | | E(DIHE)=1690.227 E(IMPR)=47.278 E(VDW )=1373.709 E(ELEC)=-20296.899 | | E(HARM)=0.000 E(CDIH)=0.802 E(NOE )=3.850 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-16421.276 grad(E)=0.992 E(BOND)=605.562 E(ANGL)=154.353 | | E(DIHE)=1690.241 E(IMPR)=47.440 E(VDW )=1374.832 E(ELEC)=-20298.375 | | E(HARM)=0.000 E(CDIH)=0.808 E(NOE )=3.862 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16422.513 grad(E)=1.316 E(BOND)=604.986 E(ANGL)=154.485 | | E(DIHE)=1690.309 E(IMPR)=47.602 E(VDW )=1377.920 E(ELEC)=-20302.513 | | E(HARM)=0.000 E(CDIH)=0.805 E(NOE )=3.893 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16422.543 grad(E)=1.132 E(BOND)=605.025 E(ANGL)=154.419 | | E(DIHE)=1690.300 E(IMPR)=47.474 E(VDW )=1377.504 E(ELEC)=-20301.960 | | E(HARM)=0.000 E(CDIH)=0.806 E(NOE )=3.889 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-16424.056 grad(E)=0.866 E(BOND)=604.800 E(ANGL)=154.505 | | E(DIHE)=1690.329 E(IMPR)=47.291 E(VDW )=1380.176 E(ELEC)=-20305.868 | | E(HARM)=0.000 E(CDIH)=0.801 E(NOE )=3.910 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16424.115 grad(E)=1.038 E(BOND)=604.820 E(ANGL)=154.610 | | E(DIHE)=1690.337 E(IMPR)=47.386 E(VDW )=1380.825 E(ELEC)=-20306.809 | | E(HARM)=0.000 E(CDIH)=0.800 E(NOE )=3.915 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-16425.571 grad(E)=1.078 E(BOND)=604.661 E(ANGL)=154.452 | | E(DIHE)=1690.391 E(IMPR)=47.401 E(VDW )=1383.585 E(ELEC)=-20310.797 | | E(HARM)=0.000 E(CDIH)=0.805 E(NOE )=3.931 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-16425.586 grad(E)=1.193 E(BOND)=604.678 E(ANGL)=154.472 | | E(DIHE)=1690.397 E(IMPR)=47.475 E(VDW )=1383.895 E(ELEC)=-20311.241 | | E(HARM)=0.000 E(CDIH)=0.805 E(NOE )=3.933 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-16426.733 grad(E)=1.299 E(BOND)=604.502 E(ANGL)=154.489 | | E(DIHE)=1690.493 E(IMPR)=47.428 E(VDW )=1386.954 E(ELEC)=-20315.353 | | E(HARM)=0.000 E(CDIH)=0.804 E(NOE )=3.949 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16426.792 grad(E)=1.042 E(BOND)=604.483 E(ANGL)=154.430 | | E(DIHE)=1690.475 E(IMPR)=47.282 E(VDW )=1386.398 E(ELEC)=-20314.611 | | E(HARM)=0.000 E(CDIH)=0.804 E(NOE )=3.946 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-16428.144 grad(E)=0.711 E(BOND)=604.247 E(ANGL)=154.252 | | E(DIHE)=1690.480 E(IMPR)=47.115 E(VDW )=1388.221 E(ELEC)=-20317.210 | | E(HARM)=0.000 E(CDIH)=0.794 E(NOE )=3.955 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16428.545 grad(E)=0.967 E(BOND)=604.276 E(ANGL)=154.367 | | E(DIHE)=1690.487 E(IMPR)=47.259 E(VDW )=1389.911 E(ELEC)=-20319.593 | | E(HARM)=0.000 E(CDIH)=0.784 E(NOE )=3.965 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-16430.350 grad(E)=0.853 E(BOND)=604.179 E(ANGL)=154.066 | | E(DIHE)=1690.424 E(IMPR)=47.254 E(VDW )=1392.726 E(ELEC)=-20323.759 | | E(HARM)=0.000 E(CDIH)=0.777 E(NOE )=3.985 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ1 " only 1.47 A apart NBONDS: found 687458 intra-atom interactions NBONDS: found 1 nonbonded violations --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-16430.417 grad(E)=1.029 E(BOND)=604.259 E(ANGL)=154.123 | | E(DIHE)=1690.410 E(IMPR)=47.368 E(VDW )=1393.395 E(ELEC)=-20324.739 | | E(HARM)=0.000 E(CDIH)=0.775 E(NOE )=3.991 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16432.119 grad(E)=1.290 E(BOND)=604.418 E(ANGL)=153.885 | | E(DIHE)=1690.333 E(IMPR)=47.470 E(VDW )=1396.872 E(ELEC)=-20329.935 | | E(HARM)=0.000 E(CDIH)=0.819 E(NOE )=4.019 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16432.133 grad(E)=1.179 E(BOND)=604.365 E(ANGL)=153.863 | | E(DIHE)=1690.339 E(IMPR)=47.389 E(VDW )=1396.578 E(ELEC)=-20329.500 | | E(HARM)=0.000 E(CDIH)=0.816 E(NOE )=4.016 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-16433.584 grad(E)=1.286 E(BOND)=604.985 E(ANGL)=153.862 | | E(DIHE)=1690.297 E(IMPR)=47.294 E(VDW )=1399.756 E(ELEC)=-20334.675 | | E(HARM)=0.000 E(CDIH)=0.857 E(NOE )=4.039 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16433.620 grad(E)=1.102 E(BOND)=604.857 E(ANGL)=153.817 | | E(DIHE)=1690.302 E(IMPR)=47.172 E(VDW )=1399.326 E(ELEC)=-20333.981 | | E(HARM)=0.000 E(CDIH)=0.852 E(NOE )=4.036 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-16435.210 grad(E)=0.868 E(BOND)=605.425 E(ANGL)=153.691 | | E(DIHE)=1690.278 E(IMPR)=47.083 E(VDW )=1401.659 E(ELEC)=-20338.247 | | E(HARM)=0.000 E(CDIH)=0.854 E(NOE )=4.048 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16435.292 grad(E)=1.071 E(BOND)=605.684 E(ANGL)=153.767 | | E(DIHE)=1690.273 E(IMPR)=47.210 E(VDW )=1402.333 E(ELEC)=-20339.466 | | E(HARM)=0.000 E(CDIH)=0.854 E(NOE )=4.052 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16436.121 grad(E)=1.649 E(BOND)=606.383 E(ANGL)=153.900 | | E(DIHE)=1690.275 E(IMPR)=47.698 E(VDW )=1405.134 E(ELEC)=-20344.406 | | E(HARM)=0.000 E(CDIH)=0.829 E(NOE )=4.065 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-16436.363 grad(E)=1.064 E(BOND)=606.079 E(ANGL)=153.771 | | E(DIHE)=1690.273 E(IMPR)=47.205 E(VDW )=1404.225 E(ELEC)=-20342.815 | | E(HARM)=0.000 E(CDIH)=0.837 E(NOE )=4.061 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-16437.738 grad(E)=0.762 E(BOND)=606.264 E(ANGL)=153.609 | | E(DIHE)=1690.277 E(IMPR)=47.072 E(VDW )=1405.998 E(ELEC)=-20345.846 | | E(HARM)=0.000 E(CDIH)=0.821 E(NOE )=4.068 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16437.880 grad(E)=0.991 E(BOND)=606.473 E(ANGL)=153.679 | | E(DIHE)=1690.280 E(IMPR)=47.197 E(VDW )=1406.789 E(ELEC)=-20347.183 | | E(HARM)=0.000 E(CDIH)=0.814 E(NOE )=4.071 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16439.384 grad(E)=1.057 E(BOND)=606.416 E(ANGL)=153.292 | | E(DIHE)=1690.314 E(IMPR)=47.278 E(VDW )=1408.960 E(ELEC)=-20350.544 | | E(HARM)=0.000 E(CDIH)=0.820 E(NOE )=4.080 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16439.413 grad(E)=1.215 E(BOND)=606.457 E(ANGL)=153.289 | | E(DIHE)=1690.321 E(IMPR)=47.388 E(VDW )=1409.308 E(ELEC)=-20351.078 | | E(HARM)=0.000 E(CDIH)=0.821 E(NOE )=4.081 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-16440.569 grad(E)=1.328 E(BOND)=606.735 E(ANGL)=153.240 | | E(DIHE)=1690.331 E(IMPR)=47.431 E(VDW )=1411.736 E(ELEC)=-20354.968 | | E(HARM)=0.000 E(CDIH)=0.838 E(NOE )=4.088 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16440.643 grad(E)=1.040 E(BOND)=606.627 E(ANGL)=153.191 | | E(DIHE)=1690.329 E(IMPR)=47.236 E(VDW )=1411.252 E(ELEC)=-20354.199 | | E(HARM)=0.000 E(CDIH)=0.835 E(NOE )=4.086 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-16441.986 grad(E)=0.708 E(BOND)=606.548 E(ANGL)=153.090 | | E(DIHE)=1690.304 E(IMPR)=46.973 E(VDW )=1412.547 E(ELEC)=-20356.375 | | E(HARM)=0.000 E(CDIH)=0.842 E(NOE )=4.085 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-16442.398 grad(E)=0.967 E(BOND)=606.724 E(ANGL)=153.291 | | E(DIHE)=1690.287 E(IMPR)=47.004 E(VDW )=1413.783 E(ELEC)=-20358.421 | | E(HARM)=0.000 E(CDIH)=0.849 E(NOE )=4.084 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16444.088 grad(E)=1.018 E(BOND)=606.432 E(ANGL)=153.490 | | E(DIHE)=1690.288 E(IMPR)=46.859 E(VDW )=1415.976 E(ELEC)=-20362.070 | | E(HARM)=0.000 E(CDIH)=0.865 E(NOE )=4.072 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16444.109 grad(E)=1.140 E(BOND)=606.450 E(ANGL)=153.580 | | E(DIHE)=1690.288 E(IMPR)=46.908 E(VDW )=1416.256 E(ELEC)=-20362.529 | | E(HARM)=0.000 E(CDIH)=0.867 E(NOE )=4.071 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16445.413 grad(E)=1.408 E(BOND)=606.682 E(ANGL)=153.964 | | E(DIHE)=1690.284 E(IMPR)=47.026 E(VDW )=1418.648 E(ELEC)=-20366.949 | | E(HARM)=0.000 E(CDIH)=0.881 E(NOE )=4.052 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16445.491 grad(E)=1.119 E(BOND)=606.571 E(ANGL)=153.809 | | E(DIHE)=1690.284 E(IMPR)=46.828 E(VDW )=1418.182 E(ELEC)=-20366.100 | | E(HARM)=0.000 E(CDIH)=0.878 E(NOE )=4.056 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-16447.295 grad(E)=0.774 E(BOND)=606.498 E(ANGL)=153.653 | | E(DIHE)=1690.245 E(IMPR)=46.600 E(VDW )=1420.001 E(ELEC)=-20369.201 | | E(HARM)=0.000 E(CDIH)=0.870 E(NOE )=4.040 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-16447.526 grad(E)=1.023 E(BOND)=606.669 E(ANGL)=153.819 | | E(DIHE)=1690.229 E(IMPR)=46.695 E(VDW )=1420.943 E(ELEC)=-20370.778 | | E(HARM)=0.000 E(CDIH)=0.866 E(NOE )=4.032 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16449.268 grad(E)=1.136 E(BOND)=606.537 E(ANGL)=153.803 | | E(DIHE)=1690.093 E(IMPR)=46.812 E(VDW )=1423.285 E(ELEC)=-20374.632 | | E(HARM)=0.000 E(CDIH)=0.825 E(NOE )=4.009 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16449.270 grad(E)=1.174 E(BOND)=606.549 E(ANGL)=153.821 | | E(DIHE)=1690.089 E(IMPR)=46.836 E(VDW )=1423.365 E(ELEC)=-20374.762 | | E(HARM)=0.000 E(CDIH)=0.823 E(NOE )=4.008 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16450.052 grad(E)=1.782 E(BOND)=606.811 E(ANGL)=154.211 | | E(DIHE)=1690.015 E(IMPR)=47.370 E(VDW )=1425.894 E(ELEC)=-20379.134 | | E(HARM)=0.000 E(CDIH)=0.795 E(NOE )=3.985 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-16450.394 grad(E)=1.073 E(BOND)=606.621 E(ANGL)=153.970 | | E(DIHE)=1690.040 E(IMPR)=46.770 E(VDW )=1424.987 E(ELEC)=-20377.580 | | E(HARM)=0.000 E(CDIH)=0.805 E(NOE )=3.993 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-16451.746 grad(E)=0.727 E(BOND)=606.584 E(ANGL)=153.903 | | E(DIHE)=1690.045 E(IMPR)=46.583 E(VDW )=1426.382 E(ELEC)=-20380.031 | | E(HARM)=0.000 E(CDIH)=0.807 E(NOE )=3.982 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16452.049 grad(E)=0.988 E(BOND)=606.773 E(ANGL)=154.103 | | E(DIHE)=1690.052 E(IMPR)=46.667 E(VDW )=1427.441 E(ELEC)=-20381.867 | | E(HARM)=0.000 E(CDIH)=0.808 E(NOE )=3.974 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16453.275 grad(E)=1.302 E(BOND)=607.315 E(ANGL)=154.016 | | E(DIHE)=1690.020 E(IMPR)=46.913 E(VDW )=1429.513 E(ELEC)=-20385.838 | | E(HARM)=0.000 E(CDIH)=0.825 E(NOE )=3.962 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16453.293 grad(E)=1.158 E(BOND)=607.230 E(ANGL)=153.996 | | E(DIHE)=1690.023 E(IMPR)=46.796 E(VDW )=1429.288 E(ELEC)=-20385.412 | | E(HARM)=0.000 E(CDIH)=0.823 E(NOE )=3.963 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-16454.727 grad(E)=0.871 E(BOND)=607.914 E(ANGL)=153.976 | | E(DIHE)=1689.981 E(IMPR)=46.647 E(VDW )=1431.098 E(ELEC)=-20389.130 | | E(HARM)=0.000 E(CDIH)=0.830 E(NOE )=3.957 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16454.761 grad(E)=1.006 E(BOND)=608.089 E(ANGL)=154.033 | | E(DIHE)=1689.974 E(IMPR)=46.728 E(VDW )=1431.430 E(ELEC)=-20389.802 | | E(HARM)=0.000 E(CDIH)=0.831 E(NOE )=3.955 | ------------------------------------------------------------------------------- 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 5547 SELRPN> (not resname TIP* ) SELRPN: 1980 atoms have been selected out of 5547 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_18.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_18_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_18.vio" (string) CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB/resa_18.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 6102 exclusions and 5057 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-927.854 grad(E)=2.281 E(BOND)=82.561 E(ANGL)=111.084 | | E(DIHE)=563.325 E(IMPR)=46.728 E(VDW )=-589.672 E(ELEC)=-1146.666 | | E(HARM)=0.000 E(CDIH)=0.831 E(NOE )=3.955 | ------------------------------------------------------------------------------- CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file /farm/software/WaterRefinement_cns/print_coorheader.cns opened. CNSsolve>!$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 =-927.854 grad(E)=2.281 E(BOND)=82.561 E(ANGL)=111.084 | | E(DIHE)=563.325 E(IMPR)=46.728 E(VDW )=-589.672 E(ELEC)=-1146.666 | | E(HARM)=0.000 E(CDIH)=0.831 E(NOE )=3.955 | ------------------------------------------------------------------------------- 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 $RMS_NOE set to 0.468767E-02 (real) CNSsolve>evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 45.0000 (real) CNSsolve>!print threshold=0.01 noe CNSsolve>!evaluate ($rms_noe_p01=$result) CNSsolve>!evaluate ($violations_noe_p01=$violations) CNSsolve>print threshold=0.0001 cdih Total number of dihedral angle restraints= 150 overall scale = 200.0000 Number of dihedral angle restraints= 150 Number of violations greater than 0.000: 2 RMS deviation= 0.302 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.301586 (real) CNSsolve>evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 2.00000 (real) CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 0 RMS deviation= 0.006 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.642661E-02 (real) CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.449 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.448858 (real) CNSsolve>print thres=5. impropers Number of violations greater 5.000: 11 RMS deviation= 1.119 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.11891 (real) CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1045 RMS deviation= 42.527 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 42.5266 (real) CNSsolve>coupl print thres=1.0 class c1 end CNSsolve>evaluate ($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: 5547 atoms have been selected out of 5547 CNSsolve> write coordinates sele= (not resn TIP3) output = $filename end SELRPN: 1980 atoms have been selected out of 5547 ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB/resa_18.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_18_waterEnd.pdb opened. CNSsolve> CNSsolve> delete sele = (resn TIP3) end SELRPN: 3567 atoms have been selected out of 5547 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 = 14838080 current use = 0 bytes HEAP: maximum overhead = 3600 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 14838080 bytes Maximum dynamic memory overhead: 3600 bytes Program started at: 14:06:04 on 13-Sep-2010 Program stopped at: 14:10:09 on 13-Sep-2010 CPU time used: 243.1970 seconds ============================================================