============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.2 Status: Developmental version ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-1999 Yale University ============================================================ Running on machine: hostname unknown (x86_64/Linux,64-bit) Program started by: gliu Program started at: 14:06:07 on 13-Sep-2010 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>!$Revision: 2.6 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: re_h2o.inp,v $ CNSsolve> CNSsolve>{* ========================================================================== *} CNSsolve>remarks re_h2o.inp (derived from sa_l.inp) CNSsolve>remarks Author: Michael Nilges, Jens Linge 26.8.98 CNSsolve>remarks seperated from ARIA1.2 and modified by Jinwon Jung 2003.2.25 CNSsolve>{* ========================================================================== *} CNSsolve> CNSsolve>{* ============ things you want to change ================= *} CNSsolve>evaluate ($seed = 426251380 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.426251E+09 (real) CNSsolve>evaluate ($count = 5 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 5.00000 (real) CNSsolve>evaluate ($strucfile = "hr44_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "hr44_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6 EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve> PROLSQ|CONTACT *} CNSsolve>evaluate ($heatingc = "200") EVALUATE: symbol $HEATINGC set to "200" (string) CNSsolve>evaluate ($hotcycle = "1000") EVALUATE: symbol $HOTCYCLE set to "1000" (string) CNSsolve>evaluate ($coolcycl = "100") EVALUATE: symbol $COOLCYCL set to "100" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($rootname = "cnsPDB/sa_cns_") EVALUATE: symbol $ROOTNAME set to "cnsPDB/sa_cns_" (string) CNSsolve>evaluate ($outname = "refinedPDB/resa_") EVALUATE: symbol $OUTNAME set to "refinedPDB/resa_" (string) CNSsolve>evaluate ($outwatr = "refinedPDB_w/resa_") EVALUATE: symbol $OUTWATR set to "refinedPDB_w/resa_" (string) CNSsolve>evaluate ($finomega = 100) EVALUATE: symbol $FINOMEGA set to 100.000 (real) CNSsolve>evaluate ($wpdb = "TOPOWAT:boxtyp20.pdb") {* For generate_water.cns *} EVALUATE: symbol $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve> CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveHbond = "yes") EVALUATE: symbol $HAVEHBOND set to "yes" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "hr44_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "hr44_noe.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "hr44_hbond.tbl") EVALUATE: symbol $HBN_RSTRS set to "hr44_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "hr44_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "hr44_dihe.tbl" (string) CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($HaveJcoup = "no") CNSsolve>evaluate ($filejcoup = "hr44_Jhnha.tbl") CNSsolve>evaluate ($HaveRDC = "no") CNSsolve>evaluate ($filesani = "hr44_sani.tbl") ! file with RDC restraints CNSsolve>evaluate ($axispdb = "axis.pdb") ! file with axis COORDS CNSsolve>evaluate ($HaveCaCbShifts = "no") CNSsolve>evaluate ($fileshifts_CaCb = "hr44_shiftsCACB.tbl") CNSsolve>**********************} CNSsolve> CNSsolve>{* =============== things yo don't want to change ================ *} CNSsolve>{* -- from here down you need to change nothing unless you know -- *} CNSsolve>{* -- what you are doing ....... -- *} CNSsolve>{* ==== protocol starts ==== *} CNSsolve> CNSsolve>set seed $seed end CNSsolve>set abort normal end CNSsolve>topology RTFRDR> @@TOPOWAT:topallhdg5.3.pro ASSFIL: file /farm/software/WaterRefinement_cns/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR> @@TOPOWAT:topallhdg5.3.sol RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> @@TOPOWAT:ion.top RTFRDR>remarks file toppar/ion.top RTFRDR>remarks topology and masses for common ions RTFRDR>remarks Dingle atom ion residues are given the name of the element. RTFRDR>remarks By default the atom will be uncharged (eg. the residue MG will RTFRDR>remarks contain the atom called MG with zero charge). RTFRDR>remarks To use the charged species the charge state is appended to RTFRDR>remarks the atom name (eg to use MG2+ the residue name is MG2, and the RTFRDR>remarks atom name is MG+2 and has charge +2.0). RTFRDR>remarks NOTE: not all ionic species are represented RTFRDR>remarks PDA 02/09/99 RTFRDR> RTFRDR>set echo=false end Program version= 1.2 File version= 1.2 %RTFRDR-ERR: duplicate (P-)RESIdue name CO RTFRDR>end CNSsolve> CNSsolve>! read coordinate and copy to reference coordinate set CNSsolve> CNSsolve>! the water refinement uses a full Lenard-Jones potential: CNSsolve>evaluate ($par_nonbonded = $miparm) CNSsolve>!!evaluate ($par_nonbonded = $toppar.par_nonbonded) CNSsolve> CNSsolve>!read the parameter files: CNSsolve>PARAMETER PARRDR> @@TOPOWAT:parallhdg5.3.pro PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> remark Using PARAM19 choice (RTT) PARRDR> set echo off message off end PARRDR> @@TOPOWAT:ion.param PARRDR>remarks file toppar/ion.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set echo=off end Program version= 1.2 File version= 1.2 PARRDR> PARRDR> nbonds {* load a few defaults, main load is done below *} NBDSET> nbxmod=5 tolerance 0.5 wmin=1.5 NBDSET> end PARRDR>end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> CNSsolve>{* -- adjust NBONds depending on param being used -- *} CNSsolve>{* CNSsolve> -- depending on the choice of paramaters to be used here the CNSsolve> -- most advised selection for nonbonded parameters is done. CNSsolve>*} CNSsolve> if ( $miparm = "OPLSX" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 atom cdiel shift CNSsolve> repel=0.0 tolerance 0.5 CNSsolve> eps=1.0 e14fac=0.4 inhibit 0.25 CNSsolve> end CNSsolve> end {* this to end parameter *} CNSsolve> {---------------- PROLSQ ---------------------} CNSsolve> elseif ( $miparm = "PROLSQ" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> {-----------------PARAM19---------------------} CNSsolve> elseif ( $miparm = "PARAM19" ) then CNSsolve> parameter PARRDR> nbonds NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 NBDSET> nbxmod=5 atom cdiel shift NBDSET> repel=0.0 tolerance 0.5 NBDSET> end PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> {----------------PARMALLH6--------------------} CNSsolve> elseif ( $miparm = "PARMALLH6" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=0.8 tolerance 0.5 CNSsolve> rexponent=2 irexponent=2 rconst=5.0 CNSsolve> end CNSsolve> end CNSsolve> {---------------- CONTACT -----------------} CNSsolve> elseif ( $miparm = "CONTACT" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=7.0 ctofnb=6.0 ctonnb=5.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve>{* before it was a cycle, now it is done only once *} CNSsolve> CNSsolve> evaluate ($pdbfile = $rootname+encode($count)+".pdb") CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 200000) NBOND= 0(MAXB= 200000) -> NTHETA= 0(MAXT= 400000) NGRP= 0(MAXGRP= 200000) -> NPHI= 0(MAXP= 400000) NIMPHI= 0(MAXIMP= 200000) -> NNB= 0(MAXNB= 200000) CNSsolve> structure @@$strucfile end STRUcture>data_cns_mtf REMARKS FILENAME="/farm/data/gliu/projects/HR4495E/cns/calc15/hr44_h2o.mtf" REMARKS coordinates built for more than 100 hundred atoms REMARKS DATE:13-Sep-2010 14:04:24 created by user: gliu REMARKS VERSION:1.2 Status of internal molecular topology database: -> NATOM= 1980(MAXA= 200000) NBOND= 1999(MAXB= 200000) -> NTHETA= 3620(MAXT= 400000) NGRP= 128(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) STRUcture> STRUcture> end CNSsolve> CNSsolve> evaluate ($HaveCis = "no") {* -- Apply possible CIS peptide patches -- *} CNSsolve> if ( $HaveCis = "yes" ) then CNSsolve> !CISpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHisd = "no") {* -- Apply possible HISD peptide patches -- *} CNSsolve> if ( $HaveHisd = "yes" ) then CNSsolve> !HISDpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHise = "no") {* -- Apply possible HISE peptide patches -- *} CNSsolve> if ( $HaveHise = "yes" ) then CNSsolve> !HISEpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} CNSsolve> if ( $HaveDisu = "yes" ) then CNSsolve> !SSBridge info CNSsolve> end if CNSsolve> CNSsolve> coor init end CNSsolve> coor @@$pdbfile COOR>REMARK FILENAME="/farm/data/gliu/projects/HR4495E/cns/calc15/cnsPDB/sa_cns_5." COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:13-Sep-2010 14:04:49 created by user: gliu COOR>REMARK VERSION:1.2 COOR>ATOM 1 HA MET 1 4.510 1.608 -3.349 1.00 51.45 COOR>ATOM 2 CB MET 1 4.674 2.447 -1.383 1.00 42.21 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($dyncount)) CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 27.749000 CNSsolve>evaluate ($xmax = $result) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -8.910000 CNSsolve>evaluate ($xmin = $result) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 7.186000 CNSsolve>evaluate ($ymax = $result) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -46.400000 CNSsolve>evaluate ($ymin = $result) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 47.698000 CNSsolve>evaluate ($zmax = $result) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -9.154000 CNSsolve>evaluate ($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 $XTRANS set to -28.7380 (real) CNSsolve>while ($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 $XTRANS set to -9.88200 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -66.2280 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -47.3720 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -9.882000 -47.372000 -10.126000 ) 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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -9.882000 -47.372000 8.730000 ) 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: 5 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 $thickness) SELRPN: 185 atoms have been selected out of 2628 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 570 atoms have been selected out of 2628 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2058(MAXA= 200000) NBOND= 2051(MAXB= 200000) -> NTHETA= 3646(MAXT= 400000) NGRP= 154(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 78 atoms have been selected out of 2058 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2706(MAXA= 200000) NBOND= 2483(MAXB= 200000) -> NTHETA= 3862(MAXT= 400000) NGRP= 370(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2706 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2706 COOR: using atom subset. COOR: translation vector =( -9.882000 -47.372000 27.586000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2706 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 25 atoms have been selected out of 2706 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2706 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 148 atoms have been selected out of 2706 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 519 atoms have been selected out of 2706 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2187(MAXA= 200000) NBOND= 2137(MAXB= 200000) -> NTHETA= 3689(MAXT= 400000) NGRP= 197(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 129 atoms have been selected out of 2187 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2835(MAXA= 200000) NBOND= 2569(MAXB= 200000) -> NTHETA= 3905(MAXT= 400000) NGRP= 413(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2835 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2835 COOR: using atom subset. COOR: translation vector =( -9.882000 -47.372000 46.442000 ) 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 2835 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 6 atoms have been selected out of 2835 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 2835 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 $thickness) SELRPN: 190 atoms have been selected out of 2835 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 588 atoms have been selected out of 2835 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2247(MAXA= 200000) NBOND= 2177(MAXB= 200000) -> NTHETA= 3709(MAXT= 400000) NGRP= 217(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 60 atoms have been selected out of 2247 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2895(MAXA= 200000) NBOND= 2609(MAXB= 200000) -> NTHETA= 3925(MAXT= 400000) NGRP= 433(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2895 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2895 COOR: using atom subset. COOR: translation vector =( -9.882000 -47.372000 65.298000 ) 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 2895 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 2895 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 2895 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 $thickness) SELRPN: 216 atoms have been selected out of 2895 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2895 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2247(MAXA= 200000) NBOND= 2177(MAXB= 200000) -> NTHETA= 3709(MAXT= 400000) NGRP= 217(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W115" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2247 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -28.5160 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2895(MAXA= 200000) NBOND= 2609(MAXB= 200000) -> NTHETA= 3925(MAXT= 400000) NGRP= 433(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2895 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2895 COOR: using atom subset. COOR: translation vector =( -9.882000 -28.516000 -10.126000 ) 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 2895 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 2895 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 2895 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 $thickness) SELRPN: 216 atoms have been selected out of 2895 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2895 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2247(MAXA= 200000) NBOND= 2177(MAXB= 200000) -> NTHETA= 3709(MAXT= 400000) NGRP= 217(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2247 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2895(MAXA= 200000) NBOND= 2609(MAXB= 200000) -> NTHETA= 3925(MAXT= 400000) NGRP= 433(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2895 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2895 COOR: using atom subset. COOR: translation vector =( -9.882000 -28.516000 8.730000 ) 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 2895 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 2895 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 2895 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 $thickness) SELRPN: 128 atoms have been selected out of 2895 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 2895 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2421(MAXA= 200000) NBOND= 2293(MAXB= 200000) -> NTHETA= 3767(MAXT= 400000) NGRP= 275(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 2421 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3069(MAXA= 200000) NBOND= 2725(MAXB= 200000) -> NTHETA= 3983(MAXT= 400000) NGRP= 491(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3069 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3069 COOR: using atom subset. COOR: translation vector =( -9.882000 -28.516000 27.586000 ) 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 3069 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 3069 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 3069 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 $thickness) SELRPN: 63 atoms have been selected out of 3069 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 3069 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2598(MAXA= 200000) NBOND= 2411(MAXB= 200000) -> NTHETA= 3826(MAXT= 400000) NGRP= 334(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 2598 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3246(MAXA= 200000) NBOND= 2843(MAXB= 200000) -> NTHETA= 4042(MAXT= 400000) NGRP= 550(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3246 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3246 COOR: using atom subset. COOR: translation vector =( -9.882000 -28.516000 46.442000 ) 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 3246 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 7 atoms have been selected out of 3246 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 3246 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 182 atoms have been selected out of 3246 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 567 atoms have been selected out of 3246 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2679(MAXA= 200000) NBOND= 2465(MAXB= 200000) -> NTHETA= 3853(MAXT= 400000) NGRP= 361(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 81 atoms have been selected out of 2679 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3327(MAXA= 200000) NBOND= 2897(MAXB= 200000) -> NTHETA= 4069(MAXT= 400000) NGRP= 577(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3327 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3327 COOR: using atom subset. COOR: translation vector =( -9.882000 -28.516000 65.298000 ) 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 3327 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 3327 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 3327 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 $thickness) SELRPN: 216 atoms have been selected out of 3327 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3327 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2679(MAXA= 200000) NBOND= 2465(MAXB= 200000) -> NTHETA= 3853(MAXT= 400000) NGRP= 361(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W125" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2679 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -9.66000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3327(MAXA= 200000) NBOND= 2897(MAXB= 200000) -> NTHETA= 4069(MAXT= 400000) NGRP= 577(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3327 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3327 COOR: using atom subset. COOR: translation vector =( -9.882000 -9.660000 -10.126000 ) 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 3327 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 3327 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 3327 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 $thickness) SELRPN: 211 atoms have been selected out of 3327 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 3327 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2694(MAXA= 200000) NBOND= 2475(MAXB= 200000) -> NTHETA= 3858(MAXT= 400000) NGRP= 366(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 2694 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3342(MAXA= 200000) NBOND= 2907(MAXB= 200000) -> NTHETA= 4074(MAXT= 400000) NGRP= 582(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3342 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3342 COOR: using atom subset. COOR: translation vector =( -9.882000 -9.660000 8.730000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3342 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 1 atoms have been selected out of 3342 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3342 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 202 atoms have been selected out of 3342 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 609 atoms have been selected out of 3342 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2733(MAXA= 200000) NBOND= 2501(MAXB= 200000) -> NTHETA= 3871(MAXT= 400000) NGRP= 379(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 39 atoms have been selected out of 2733 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3381(MAXA= 200000) NBOND= 2933(MAXB= 200000) -> NTHETA= 4087(MAXT= 400000) NGRP= 595(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3381 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3381 COOR: using atom subset. COOR: translation vector =( -9.882000 -9.660000 27.586000 ) 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 3381 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 7 atoms have been selected out of 3381 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 3381 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 $thickness) SELRPN: 174 atoms have been selected out of 3381 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 543 atoms have been selected out of 3381 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2838(MAXA= 200000) NBOND= 2571(MAXB= 200000) -> NTHETA= 3906(MAXT= 400000) NGRP= 414(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 105 atoms have been selected out of 2838 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3486(MAXA= 200000) NBOND= 3003(MAXB= 200000) -> NTHETA= 4122(MAXT= 400000) NGRP= 630(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3486 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3486 COOR: using atom subset. COOR: translation vector =( -9.882000 -9.660000 46.442000 ) 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 3486 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 3486 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 3486 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 $thickness) SELRPN: 214 atoms have been selected out of 3486 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 3486 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2844(MAXA= 200000) NBOND= 2575(MAXB= 200000) -> NTHETA= 3908(MAXT= 400000) NGRP= 416(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 2844 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3492(MAXA= 200000) NBOND= 3007(MAXB= 200000) -> NTHETA= 4124(MAXT= 400000) NGRP= 632(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3492 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3492 COOR: using atom subset. COOR: translation vector =( -9.882000 -9.660000 65.298000 ) 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 3492 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 3492 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 3492 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 $thickness) SELRPN: 216 atoms have been selected out of 3492 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3492 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2844(MAXA= 200000) NBOND= 2575(MAXB= 200000) -> NTHETA= 3908(MAXT= 400000) NGRP= 416(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W135" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2844 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 9.19600 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3492(MAXA= 200000) NBOND= 3007(MAXB= 200000) -> NTHETA= 4124(MAXT= 400000) NGRP= 632(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3492 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3492 COOR: using atom subset. COOR: translation vector =( -9.882000 9.196000 -10.126000 ) 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 3492 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 3492 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 3492 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 $thickness) SELRPN: 208 atoms have been selected out of 3492 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 624 atoms have been selected out of 3492 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2868(MAXA= 200000) NBOND= 2591(MAXB= 200000) -> NTHETA= 3916(MAXT= 400000) NGRP= 424(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 24 atoms have been selected out of 2868 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3516(MAXA= 200000) NBOND= 3023(MAXB= 200000) -> NTHETA= 4132(MAXT= 400000) NGRP= 640(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3516 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3516 COOR: using atom subset. COOR: translation vector =( -9.882000 9.196000 8.730000 ) 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 3516 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 3516 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 3516 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 $thickness) SELRPN: 209 atoms have been selected out of 3516 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 3516 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2605(MAXB= 200000) -> NTHETA= 3923(MAXT= 400000) NGRP= 431(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3537(MAXA= 200000) NBOND= 3037(MAXB= 200000) -> NTHETA= 4139(MAXT= 400000) NGRP= 647(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -9.882000 9.196000 27.586000 ) 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 3537 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 3537 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 3537 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 $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2605(MAXB= 200000) -> NTHETA= 3923(MAXT= 400000) NGRP= 431(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3537(MAXA= 200000) NBOND= 3037(MAXB= 200000) -> NTHETA= 4139(MAXT= 400000) NGRP= 647(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -9.882000 9.196000 46.442000 ) 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 3537 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 3537 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 3537 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 $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2605(MAXB= 200000) -> NTHETA= 3923(MAXT= 400000) NGRP= 431(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3537(MAXA= 200000) NBOND= 3037(MAXB= 200000) -> NTHETA= 4139(MAXT= 400000) NGRP= 647(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( -9.882000 9.196000 65.298000 ) 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 3537 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 3537 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 3537 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 $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2605(MAXB= 200000) -> NTHETA= 3923(MAXT= 400000) NGRP= 431(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W145" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 8.97400 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -66.2280 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -47.3720 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3537(MAXA= 200000) NBOND= 3037(MAXB= 200000) -> NTHETA= 4139(MAXT= 400000) NGRP= 647(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( 8.974000 -47.372000 -10.126000 ) 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 3537 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 3537 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 3537 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 $thickness) SELRPN: 216 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2889(MAXA= 200000) NBOND= 2605(MAXB= 200000) -> NTHETA= 3923(MAXT= 400000) NGRP= 431(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2889 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3537(MAXA= 200000) NBOND= 3037(MAXB= 200000) -> NTHETA= 4139(MAXT= 400000) NGRP= 647(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3537 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3537 COOR: using atom subset. COOR: translation vector =( 8.974000 -47.372000 8.730000 ) 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 3537 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: 15 atoms have been selected out of 3537 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 3537 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 162 atoms have been selected out of 3537 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 531 atoms have been selected out of 3537 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3006(MAXA= 200000) NBOND= 2683(MAXB= 200000) -> NTHETA= 3962(MAXT= 400000) NGRP= 470(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 117 atoms have been selected out of 3006 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3654(MAXA= 200000) NBOND= 3115(MAXB= 200000) -> NTHETA= 4178(MAXT= 400000) NGRP= 686(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3654 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3654 COOR: using atom subset. COOR: translation vector =( 8.974000 -47.372000 27.586000 ) 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 3654 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: 84 atoms have been selected out of 3654 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 3654 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 $thickness) SELRPN: 67 atoms have been selected out of 3654 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 3654 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3201(MAXA= 200000) NBOND= 2813(MAXB= 200000) -> NTHETA= 4027(MAXT= 400000) NGRP= 535(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 3201 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3849(MAXA= 200000) NBOND= 3245(MAXB= 200000) -> NTHETA= 4243(MAXT= 400000) NGRP= 751(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3849 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3849 COOR: using atom subset. COOR: translation vector =( 8.974000 -47.372000 46.442000 ) 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 3849 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 32 atoms have been selected out of 3849 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 3849 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 $thickness) SELRPN: 138 atoms have been selected out of 3849 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 510 atoms have been selected out of 3849 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3339(MAXA= 200000) NBOND= 2905(MAXB= 200000) -> NTHETA= 4073(MAXT= 400000) NGRP= 581(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 138 atoms have been selected out of 3339 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3987(MAXA= 200000) NBOND= 3337(MAXB= 200000) -> NTHETA= 4289(MAXT= 400000) NGRP= 797(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3987 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3987 COOR: using atom subset. COOR: translation vector =( 8.974000 -47.372000 65.298000 ) 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 3987 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 3987 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 3987 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 $thickness) SELRPN: 216 atoms have been selected out of 3987 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3987 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3339(MAXA= 200000) NBOND= 2905(MAXB= 200000) -> NTHETA= 4073(MAXT= 400000) NGRP= 581(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W215" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3339 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -28.5160 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3987(MAXA= 200000) NBOND= 3337(MAXB= 200000) -> NTHETA= 4289(MAXT= 400000) NGRP= 797(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3987 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3987 COOR: using atom subset. COOR: translation vector =( 8.974000 -28.516000 -10.126000 ) 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 3987 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 3987 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 3987 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 $thickness) SELRPN: 214 atoms have been selected out of 3987 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 3987 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3345(MAXA= 200000) NBOND= 2909(MAXB= 200000) -> NTHETA= 4075(MAXT= 400000) NGRP= 583(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 3345 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3993(MAXA= 200000) NBOND= 3341(MAXB= 200000) -> NTHETA= 4291(MAXT= 400000) NGRP= 799(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3993 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3993 COOR: using atom subset. COOR: translation vector =( 8.974000 -28.516000 8.730000 ) 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 3993 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: 101 atoms have been selected out of 3993 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 3993 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 $thickness) SELRPN: 50 atoms have been selected out of 3993 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 3993 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3540(MAXA= 200000) NBOND= 3039(MAXB= 200000) -> NTHETA= 4140(MAXT= 400000) NGRP= 648(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 3540 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4188(MAXA= 200000) NBOND= 3471(MAXB= 200000) -> NTHETA= 4356(MAXT= 400000) NGRP= 864(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4188 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4188 COOR: using atom subset. COOR: translation vector =( 8.974000 -28.516000 27.586000 ) 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 4188 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: 213 atoms have been selected out of 4188 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 4188 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 $thickness) SELRPN: 0 atoms have been selected out of 4188 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 4188 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3549(MAXA= 200000) NBOND= 3045(MAXB= 200000) -> NTHETA= 4143(MAXT= 400000) NGRP= 651(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 3549 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( 8.974000 -28.516000 46.442000 ) 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: 61 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 $thickness) SELRPN: 78 atoms have been selected out of 4197 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 417 atoms have been selected out of 4197 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3780(MAXA= 200000) NBOND= 3199(MAXB= 200000) -> NTHETA= 4220(MAXT= 400000) NGRP= 728(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 231 atoms have been selected out of 3780 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4428(MAXA= 200000) NBOND= 3631(MAXB= 200000) -> NTHETA= 4436(MAXT= 400000) NGRP= 944(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4428 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4428 COOR: using atom subset. COOR: translation vector =( 8.974000 -28.516000 65.298000 ) 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 4428 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 4428 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 4428 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 $thickness) SELRPN: 216 atoms have been selected out of 4428 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4428 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3780(MAXA= 200000) NBOND= 3199(MAXB= 200000) -> NTHETA= 4220(MAXT= 400000) NGRP= 728(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W225" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3780 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -9.66000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4428(MAXA= 200000) NBOND= 3631(MAXB= 200000) -> NTHETA= 4436(MAXT= 400000) NGRP= 944(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4428 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4428 COOR: using atom subset. COOR: translation vector =( 8.974000 -9.660000 -10.126000 ) 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 4428 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 4428 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 4428 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 $thickness) SELRPN: 102 atoms have been selected out of 4428 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 450 atoms have been selected out of 4428 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3978(MAXA= 200000) NBOND= 3331(MAXB= 200000) -> NTHETA= 4286(MAXT= 400000) NGRP= 794(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 198 atoms have been selected out of 3978 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4626(MAXA= 200000) NBOND= 3763(MAXB= 200000) -> NTHETA= 4502(MAXT= 400000) NGRP= 1010(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4626 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4626 COOR: using atom subset. COOR: translation vector =( 8.974000 -9.660000 8.730000 ) 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 4626 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 67 atoms have been selected out of 4626 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 4626 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 $thickness) SELRPN: 72 atoms have been selected out of 4626 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 417 atoms have been selected out of 4626 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4209(MAXA= 200000) NBOND= 3485(MAXB= 200000) -> NTHETA= 4363(MAXT= 400000) NGRP= 871(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 231 atoms have been selected out of 4209 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4857(MAXA= 200000) NBOND= 3917(MAXB= 200000) -> NTHETA= 4579(MAXT= 400000) NGRP= 1087(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4857 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4857 COOR: using atom subset. COOR: translation vector =( 8.974000 -9.660000 27.586000 ) 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 4857 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: 62 atoms have been selected out of 4857 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 4857 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 92 atoms have been selected out of 4857 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 4857 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4395(MAXA= 200000) NBOND= 3609(MAXB= 200000) -> NTHETA= 4425(MAXT= 400000) NGRP= 933(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 4395 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5043(MAXA= 200000) NBOND= 4041(MAXB= 200000) -> NTHETA= 4641(MAXT= 400000) NGRP= 1149(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5043 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5043 COOR: using atom subset. COOR: translation vector =( 8.974000 -9.660000 46.442000 ) 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 5043 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 5043 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 5043 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 202 atoms have been selected out of 5043 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 5043 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4437(MAXA= 200000) NBOND= 3637(MAXB= 200000) -> NTHETA= 4439(MAXT= 400000) NGRP= 947(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 4437 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5085(MAXA= 200000) NBOND= 4069(MAXB= 200000) -> NTHETA= 4655(MAXT= 400000) NGRP= 1163(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5085 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5085 COOR: using atom subset. COOR: translation vector =( 8.974000 -9.660000 65.298000 ) 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 5085 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 5085 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 5085 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 $thickness) SELRPN: 216 atoms have been selected out of 5085 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5085 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4437(MAXA= 200000) NBOND= 3637(MAXB= 200000) -> NTHETA= 4439(MAXT= 400000) NGRP= 947(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W235" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4437 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 9.19600 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5085(MAXA= 200000) NBOND= 4069(MAXB= 200000) -> NTHETA= 4655(MAXT= 400000) NGRP= 1163(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5085 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5085 COOR: using atom subset. COOR: translation vector =( 8.974000 9.196000 -10.126000 ) 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 5085 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: 28 atoms have been selected out of 5085 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 5085 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 $thickness) SELRPN: 138 atoms have been selected out of 5085 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 498 atoms have been selected out of 5085 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4587(MAXA= 200000) NBOND= 3737(MAXB= 200000) -> NTHETA= 4489(MAXT= 400000) NGRP= 997(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 150 atoms have been selected out of 4587 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5235(MAXA= 200000) NBOND= 4169(MAXB= 200000) -> NTHETA= 4705(MAXT= 400000) NGRP= 1213(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5235 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5235 COOR: using atom subset. COOR: translation vector =( 8.974000 9.196000 8.730000 ) 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 5235 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 5235 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 5235 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 $thickness) SELRPN: 178 atoms have been selected out of 5235 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 5235 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4677(MAXA= 200000) NBOND= 3797(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1027(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 4677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5325(MAXA= 200000) NBOND= 4229(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1243(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5325 COOR: using atom subset. COOR: translation vector =( 8.974000 9.196000 27.586000 ) 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 5325 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 5325 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 5325 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 $thickness) SELRPN: 216 atoms have been selected out of 5325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5325 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4677(MAXA= 200000) NBOND= 3797(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1027(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5325(MAXA= 200000) NBOND= 4229(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1243(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5325 COOR: using atom subset. COOR: translation vector =( 8.974000 9.196000 46.442000 ) 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 5325 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 5325 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 5325 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 $thickness) SELRPN: 216 atoms have been selected out of 5325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5325 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4677(MAXA= 200000) NBOND= 3797(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1027(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5325(MAXA= 200000) NBOND= 4229(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1243(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5325 COOR: using atom subset. COOR: translation vector =( 8.974000 9.196000 65.298000 ) 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 5325 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 5325 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 5325 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 $thickness) SELRPN: 216 atoms have been selected out of 5325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5325 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4677(MAXA= 200000) NBOND= 3797(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1027(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W245" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 27.8300 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -66.2280 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -47.3720 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5325(MAXA= 200000) NBOND= 4229(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1243(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5325 COOR: using atom subset. COOR: translation vector =( 27.830000 -47.372000 -10.126000 ) 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 5325 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 5325 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 5325 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 $thickness) SELRPN: 216 atoms have been selected out of 5325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5325 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4677(MAXA= 200000) NBOND= 3797(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1027(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4677 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5325(MAXA= 200000) NBOND= 4229(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1243(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5325 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5325 COOR: using atom subset. COOR: translation vector =( 27.830000 -47.372000 8.730000 ) 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 5325 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 5325 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 5325 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 $thickness) SELRPN: 195 atoms have been selected out of 5325 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 594 atoms have been selected out of 5325 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4731(MAXA= 200000) NBOND= 3833(MAXB= 200000) -> NTHETA= 4537(MAXT= 400000) NGRP= 1045(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 54 atoms have been selected out of 4731 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5379(MAXA= 200000) NBOND= 4265(MAXB= 200000) -> NTHETA= 4753(MAXT= 400000) NGRP= 1261(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5379 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5379 COOR: using atom subset. COOR: translation vector =( 27.830000 -47.372000 27.586000 ) 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 5379 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 5379 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 5379 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 139 atoms have been selected out of 5379 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 510 atoms have been selected out of 5379 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4869(MAXA= 200000) NBOND= 3925(MAXB= 200000) -> NTHETA= 4583(MAXT= 400000) NGRP= 1091(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 138 atoms have been selected out of 4869 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5517(MAXA= 200000) NBOND= 4357(MAXB= 200000) -> NTHETA= 4799(MAXT= 400000) NGRP= 1307(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5517 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5517 COOR: using atom subset. COOR: translation vector =( 27.830000 -47.372000 46.442000 ) 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 5517 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: 9 atoms have been selected out of 5517 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 5517 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 182 atoms have been selected out of 5517 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 573 atoms have been selected out of 5517 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4944(MAXA= 200000) NBOND= 3975(MAXB= 200000) -> NTHETA= 4608(MAXT= 400000) NGRP= 1116(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 75 atoms have been selected out of 4944 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5592(MAXA= 200000) NBOND= 4407(MAXB= 200000) -> NTHETA= 4824(MAXT= 400000) NGRP= 1332(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5592 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5592 COOR: using atom subset. COOR: translation vector =( 27.830000 -47.372000 65.298000 ) 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 5592 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 5592 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 5592 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 $thickness) SELRPN: 216 atoms have been selected out of 5592 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5592 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4944(MAXA= 200000) NBOND= 3975(MAXB= 200000) -> NTHETA= 4608(MAXT= 400000) NGRP= 1116(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W315" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4944 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -28.5160 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5592(MAXA= 200000) NBOND= 4407(MAXB= 200000) -> NTHETA= 4824(MAXT= 400000) NGRP= 1332(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5592 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5592 COOR: using atom subset. COOR: translation vector =( 27.830000 -28.516000 -10.126000 ) 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 5592 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 5592 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 5592 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 $thickness) SELRPN: 216 atoms have been selected out of 5592 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5592 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4944(MAXA= 200000) NBOND= 3975(MAXB= 200000) -> NTHETA= 4608(MAXT= 400000) NGRP= 1116(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4944 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5592(MAXA= 200000) NBOND= 4407(MAXB= 200000) -> NTHETA= 4824(MAXT= 400000) NGRP= 1332(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5592 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5592 COOR: using atom subset. COOR: translation vector =( 27.830000 -28.516000 8.730000 ) 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 5592 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: 21 atoms have been selected out of 5592 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 5592 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 $thickness) SELRPN: 146 atoms have been selected out of 5592 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 501 atoms have been selected out of 5592 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5091(MAXA= 200000) NBOND= 4073(MAXB= 200000) -> NTHETA= 4657(MAXT= 400000) NGRP= 1165(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 147 atoms have been selected out of 5091 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5739(MAXA= 200000) NBOND= 4505(MAXB= 200000) -> NTHETA= 4873(MAXT= 400000) NGRP= 1381(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5739 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5739 COOR: using atom subset. COOR: translation vector =( 27.830000 -28.516000 27.586000 ) 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 5739 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: 71 atoms have been selected out of 5739 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 5739 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 $thickness) SELRPN: 87 atoms have been selected out of 5739 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 474 atoms have been selected out of 5739 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5265(MAXA= 200000) NBOND= 4189(MAXB= 200000) -> NTHETA= 4715(MAXT= 400000) NGRP= 1223(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 174 atoms have been selected out of 5265 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5913(MAXA= 200000) NBOND= 4621(MAXB= 200000) -> NTHETA= 4931(MAXT= 400000) NGRP= 1439(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5913 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5913 COOR: using atom subset. COOR: translation vector =( 27.830000 -28.516000 46.442000 ) 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 5913 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 5913 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 5913 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 $thickness) SELRPN: 169 atoms have been selected out of 5913 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 537 atoms have been selected out of 5913 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5376(MAXA= 200000) NBOND= 4263(MAXB= 200000) -> NTHETA= 4752(MAXT= 400000) NGRP= 1260(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 111 atoms have been selected out of 5376 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6024(MAXA= 200000) NBOND= 4695(MAXB= 200000) -> NTHETA= 4968(MAXT= 400000) NGRP= 1476(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6024 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6024 COOR: using atom subset. COOR: translation vector =( 27.830000 -28.516000 65.298000 ) 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 6024 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 6024 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 6024 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 $thickness) SELRPN: 216 atoms have been selected out of 6024 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6024 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5376(MAXA= 200000) NBOND= 4263(MAXB= 200000) -> NTHETA= 4752(MAXT= 400000) NGRP= 1260(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W325" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5376 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -9.66000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6024(MAXA= 200000) NBOND= 4695(MAXB= 200000) -> NTHETA= 4968(MAXT= 400000) NGRP= 1476(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6024 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6024 COOR: using atom subset. COOR: translation vector =( 27.830000 -9.660000 -10.126000 ) 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 6024 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 6024 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 6024 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 $thickness) SELRPN: 200 atoms have been selected out of 6024 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 603 atoms have been selected out of 6024 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5421(MAXA= 200000) NBOND= 4293(MAXB= 200000) -> NTHETA= 4767(MAXT= 400000) NGRP= 1275(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 45 atoms have been selected out of 5421 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6069(MAXA= 200000) NBOND= 4725(MAXB= 200000) -> NTHETA= 4983(MAXT= 400000) NGRP= 1491(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6069 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6069 COOR: using atom subset. COOR: translation vector =( 27.830000 -9.660000 8.730000 ) 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 6069 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: 13 atoms have been selected out of 6069 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 6069 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 $thickness) SELRPN: 156 atoms have been selected out of 6069 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 507 atoms have been selected out of 6069 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5562(MAXA= 200000) NBOND= 4387(MAXB= 200000) -> NTHETA= 4814(MAXT= 400000) NGRP= 1322(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 141 atoms have been selected out of 5562 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6210(MAXA= 200000) NBOND= 4819(MAXB= 200000) -> NTHETA= 5030(MAXT= 400000) NGRP= 1538(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6210 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6210 COOR: using atom subset. COOR: translation vector =( 27.830000 -9.660000 27.586000 ) 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 6210 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 53 atoms have been selected out of 6210 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 6210 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 $thickness) SELRPN: 106 atoms have been selected out of 6210 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 477 atoms have been selected out of 6210 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5733(MAXA= 200000) NBOND= 4501(MAXB= 200000) -> NTHETA= 4871(MAXT= 400000) NGRP= 1379(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 171 atoms have been selected out of 5733 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6381(MAXA= 200000) NBOND= 4933(MAXB= 200000) -> NTHETA= 5087(MAXT= 400000) NGRP= 1595(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6381 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6381 COOR: using atom subset. COOR: translation vector =( 27.830000 -9.660000 46.442000 ) 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 6381 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 6381 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 6381 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 207 atoms have been selected out of 6381 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 621 atoms have been selected out of 6381 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5760(MAXA= 200000) NBOND= 4519(MAXB= 200000) -> NTHETA= 4880(MAXT= 400000) NGRP= 1388(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 27 atoms have been selected out of 5760 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6408(MAXA= 200000) NBOND= 4951(MAXB= 200000) -> NTHETA= 5096(MAXT= 400000) NGRP= 1604(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6408 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6408 COOR: using atom subset. COOR: translation vector =( 27.830000 -9.660000 65.298000 ) 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 6408 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 6408 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 6408 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 $thickness) SELRPN: 216 atoms have been selected out of 6408 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6408 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5760(MAXA= 200000) NBOND= 4519(MAXB= 200000) -> NTHETA= 4880(MAXT= 400000) NGRP= 1388(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W335" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5760 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 9.19600 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6408(MAXA= 200000) NBOND= 4951(MAXB= 200000) -> NTHETA= 5096(MAXT= 400000) NGRP= 1604(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6408 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6408 COOR: using atom subset. COOR: translation vector =( 27.830000 9.196000 -10.126000 ) 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 6408 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 6408 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 6408 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 $thickness) SELRPN: 209 atoms have been selected out of 6408 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 6408 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5781(MAXA= 200000) NBOND= 4533(MAXB= 200000) -> NTHETA= 4887(MAXT= 400000) NGRP= 1395(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 5781 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6429(MAXA= 200000) NBOND= 4965(MAXB= 200000) -> NTHETA= 5103(MAXT= 400000) NGRP= 1611(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6429 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6429 COOR: using atom subset. COOR: translation vector =( 27.830000 9.196000 8.730000 ) 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 6429 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 6429 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 6429 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 $thickness) SELRPN: 212 atoms have been selected out of 6429 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 6429 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 27.830000 9.196000 27.586000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 27.830000 9.196000 46.442000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 27.830000 9.196000 65.298000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W345" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as false CNSsolve> eval ($ycount=$ycount+1) CNSsolve> eval ($ytrans = $ytrans + $boxlength) CNSsolve> CNSsolve> eval ($zcount=0) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) CNSsolve> while ($ztrans < $zmtran) loop wat3 CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve>end loop wat1 CNSsolve>while ($xtrans < $xmtran) loop wat1 NEXTCD: condition evaluated as true CNSsolve> eval ($xcount=$xcount+1) EVALUATE: symbol $XCOUNT set to 4.00000 (real) CNSsolve> eval ($xtrans = $xtrans + $boxlength) EVALUATE: symbol $XTRANS set to 46.6860 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -66.2280 (real) CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 1.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -47.3720 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -47.372000 -10.126000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -47.372000 8.730000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -47.372000 27.586000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -47.372000 46.442000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -47.372000 65.298000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W415" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 2.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -28.5160 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -28.516000 -10.126000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -28.516000 8.730000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -28.516000 27.586000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -28.516000 46.442000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -28.516000 65.298000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W425" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as false CNSsolve> eval ($zcount=$zcount+1) CNSsolve> eval ($ztrans = $ztrans + $boxlength) CNSsolve> CNSsolve> segment CNSsolve> name=" " CNSsolve> chain CNSsolve> coordinates @@$wpdb CNSsolve> end CNSsolve> end CNSsolve> coor @@$wpdb CNSsolve> do (segid=W000) (segid " ") CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) CNSsolve> delete sele= (byres (store2 or store3 or store4)) end CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" CNSsolve> + encode($xcount) + encode($ycount) + encode($zcount)) CNSsolve> do (segid = $segid) (segid W000) CNSsolve> CNSsolve> end loop wat3 CNSsolve> end loop wat2 CNSsolve> while ($ytrans < $ymtran) loop wat2 NEXTCD: condition evaluated as true CNSsolve> eval ($ycount=$ycount+1) EVALUATE: symbol $YCOUNT set to 3.00000 (real) CNSsolve> eval ($ytrans = $ytrans + $boxlength) EVALUATE: symbol $YTRANS set to -9.66000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -9.660000 -10.126000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -9.660000 8.730000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -9.660000 27.586000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -9.660000 46.442000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 -9.660000 65.298000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W435" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 9.19600 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -28.9820 (real) CNSsolve> while ($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 $ZTRANS set to -10.1260 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 9.196000 -10.126000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 8.73000 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 9.196000 8.730000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 27.5860 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 9.196000 27.586000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 46.4420 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 9.196000 46.442000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 65.2980 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6441(MAXA= 200000) NBOND= 4973(MAXB= 200000) -> NTHETA= 5107(MAXT= 400000) NGRP= 1615(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6441 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6441 COOR: using atom subset. COOR: translation vector =( 46.686000 9.196000 65.298000 ) 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 6441 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 6441 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 6441 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 $thickness) SELRPN: 216 atoms have been selected out of 6441 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6441 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W445" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5793 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5793 atoms have been selected out of 5793 CNSsolve>show min (store1) (segid w*) SELRPN: 3813 atoms have been selected out of 5793 SHOW: minimum of selected elements = 1981.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3813 atoms have been selected out of 5793 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3813 atoms have been selected out of 5793 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3813 atoms have been selected out of 5793 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5793 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5793(MAXA= 200000) NBOND= 4541(MAXB= 200000) -> NTHETA= 4891(MAXT= 400000) NGRP= 1399(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") CNSsolve>! write coordinates sele= (all) output =$filename end CNSsolve> CNSsolve>set echo on message on end CNSsolve> do (segid = " ") (segid "PROT") SELRPN: 1980 atoms have been selected out of 5793 CNSsolve> CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec end CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_5_waterIni.pdb" (string) CNSsolve> write coordinates output = $waternam0 end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB_w/resa_5_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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 3 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 2 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 22 and name C ) (resid 23 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 23 and name N ) (resid 23 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 23 and name C ) (resid 24 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 24 and name N ) (resid 24 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 48 and name C ) (resid 49 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 49 and name N ) (resid 49 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 49 and name C ) (resid 50 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 50 and name N ) (resid 50 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 50 and name C ) (resid 51 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 51 and name N ) (resid 51 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 51 and name C ) (resid 52 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 52 and name N ) (resid 52 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 52 and name C ) (resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 53 and name N ) (resid 53 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 73 and name C ) (resid 74 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 74 and name N ) (resid 74 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 74 and name C ) (resid 75 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 75 and name N ) (resid 75 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 75 and name C ) (resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 76 and name N ) (resid 76 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 83 and name C ) (resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 84 and name N ) (resid 84 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 84 and name C ) (resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 85 and name N ) (resid 85 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 85 and name C ) (resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 86 and name N ) (resid 86 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 99 and name C ) (resid 100 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 100 and name N ) (resid 100 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 100 and name C ) (resid 101 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 101 and name N ) (resid 101 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 101 and name C ) (resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 102 and name N ) (resid 102 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 107 and name C ) (resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 108 and name N ) (resid 108 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 108 and name C ) (resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 109 and name N ) (resid 109 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5793 SELRPN: 1 atoms have been selected out of 5793 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 5793 SELRPN: 1 atoms have been selected out of 5793 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: 3813 atoms have been selected out of 5793 SELRPN: 3813 atoms have been selected out of 5793 SELRPN: 3813 atoms have been selected out of 5793 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 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 5793 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11439 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9915 exclusions and 5057 interactions(1-4) NBONDS: found 573644 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8185.718 grad(E)=10.395 E(BOND)=17.677 E(ANGL)=13.582 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=804.558 E(ELEC)=-9766.678 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8275.239 grad(E)=8.821 E(BOND)=21.836 E(ANGL)=19.665 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=796.087 E(ELEC)=-9857.968 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-8425.326 grad(E)=7.945 E(BOND)=115.524 E(ANGL)=154.063 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=765.406 E(ELEC)=-10205.461 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8601.913 grad(E)=6.318 E(BOND)=246.976 E(ANGL)=73.260 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=742.005 E(ELEC)=-10409.296 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8679.144 grad(E)=6.836 E(BOND)=494.888 E(ANGL)=23.355 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=715.990 E(ELEC)=-10658.518 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8928.986 grad(E)=6.228 E(BOND)=538.589 E(ANGL)=26.646 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=715.117 E(ELEC)=-10954.480 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9089.813 grad(E)=8.776 E(BOND)=867.046 E(ANGL)=51.971 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=729.168 E(ELEC)=-11483.139 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9474.069 grad(E)=12.042 E(BOND)=716.345 E(ANGL)=118.706 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=774.144 E(ELEC)=-11828.406 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9475.809 grad(E)=11.414 E(BOND)=716.461 E(ANGL)=100.501 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=769.425 E(ELEC)=-11807.337 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9909.802 grad(E)=8.862 E(BOND)=663.970 E(ANGL)=85.567 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=808.854 E(ELEC)=-12213.335 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9909.816 grad(E)=8.897 E(BOND)=664.460 E(ANGL)=86.853 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=809.248 E(ELEC)=-12215.519 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10068.290 grad(E)=7.481 E(BOND)=393.710 E(ANGL)=66.820 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=796.442 E(ELEC)=-12070.404 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10078.235 grad(E)=6.287 E(BOND)=431.558 E(ANGL)=45.649 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=798.449 E(ELEC)=-12099.033 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10153.654 grad(E)=5.455 E(BOND)=339.104 E(ANGL)=26.978 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=794.836 E(ELEC)=-12059.713 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10170.976 grad(E)=6.090 E(BOND)=288.345 E(ANGL)=32.699 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=792.595 E(ELEC)=-12029.757 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10236.424 grad(E)=6.605 E(BOND)=218.463 E(ANGL)=118.796 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=776.826 E(ELEC)=-12095.651 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10238.842 grad(E)=6.068 E(BOND)=227.143 E(ANGL)=95.061 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=779.021 E(ELEC)=-12085.209 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10344.993 grad(E)=5.782 E(BOND)=184.131 E(ANGL)=87.810 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=770.329 E(ELEC)=-12132.405 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-10440.314 grad(E)=7.356 E(BOND)=198.704 E(ANGL)=85.258 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=764.587 E(ELEC)=-12234.005 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- NBONDS: found 573879 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10656.757 grad(E)=7.885 E(BOND)=351.703 E(ANGL)=62.619 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=738.149 E(ELEC)=-12554.369 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10658.135 grad(E)=8.225 E(BOND)=372.881 E(ANGL)=68.681 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=737.341 E(ELEC)=-12582.180 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10736.834 grad(E)=8.021 E(BOND)=716.982 E(ANGL)=75.996 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=708.005 E(ELEC)=-12982.958 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10792.205 grad(E)=5.565 E(BOND)=542.994 E(ANGL)=30.183 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=716.371 E(ELEC)=-12826.894 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10837.310 grad(E)=5.213 E(BOND)=482.296 E(ANGL)=29.255 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=713.461 E(ELEC)=-12807.463 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10875.407 grad(E)=5.850 E(BOND)=402.157 E(ANGL)=36.425 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=708.288 E(ELEC)=-12767.417 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10930.361 grad(E)=7.415 E(BOND)=335.240 E(ANGL)=95.862 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=723.180 E(ELEC)=-12829.785 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10938.356 grad(E)=6.252 E(BOND)=347.474 E(ANGL)=64.176 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=718.498 E(ELEC)=-12813.646 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11026.451 grad(E)=5.887 E(BOND)=314.692 E(ANGL)=67.431 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=742.333 E(ELEC)=-12896.049 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11043.586 grad(E)=6.452 E(BOND)=321.235 E(ANGL)=80.231 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=764.561 E(ELEC)=-12954.755 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-11061.970 grad(E)=8.611 E(BOND)=288.875 E(ANGL)=78.815 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=776.687 E(ELEC)=-12951.489 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-11100.541 grad(E)=5.668 E(BOND)=296.967 E(ANGL)=39.825 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=770.501 E(ELEC)=-12952.975 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11157.160 grad(E)=5.225 E(BOND)=314.340 E(ANGL)=35.677 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=777.241 E(ELEC)=-13029.559 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-11227.217 grad(E)=6.309 E(BOND)=446.337 E(ANGL)=57.973 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=808.098 E(ELEC)=-13284.766 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- NBONDS: found 574259 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-11284.409 grad(E)=7.469 E(BOND)=606.982 E(ANGL)=63.987 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=876.525 E(ELEC)=-13577.044 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-11308.674 grad(E)=6.062 E(BOND)=524.570 E(ANGL)=43.127 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=845.156 E(ELEC)=-13466.669 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11412.321 grad(E)=5.675 E(BOND)=422.573 E(ANGL)=36.328 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=881.354 E(ELEC)=-13497.718 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-11416.038 grad(E)=6.132 E(BOND)=410.838 E(ANGL)=41.895 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=891.137 E(ELEC)=-13505.049 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-11482.948 grad(E)=6.359 E(BOND)=274.677 E(ANGL)=83.424 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=882.822 E(ELEC)=-13469.012 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-11493.442 grad(E)=5.589 E(BOND)=296.659 E(ANGL)=58.884 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=884.540 E(ELEC)=-13478.667 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11539.056 grad(E)=5.653 E(BOND)=255.912 E(ANGL)=57.700 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=860.799 E(ELEC)=-13458.608 | | E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- 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 5793 CNSsolve> do (refx=x) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refy=y) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refz=z) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2258 atoms have been selected out of 5793 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17379 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9915 exclusions and 5057 interactions(1-4) NBONDS: found 574369 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11539.056 grad(E)=5.653 E(BOND)=255.912 E(ANGL)=57.700 | | E(DIHE)=742.617 E(IMPR)=0.158 E(VDW )=860.799 E(ELEC)=-13458.608 | | E(HARM)=0.000 E(CDIH)=0.003 E(NOE )=2.363 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11548.779 grad(E)=5.346 E(BOND)=254.495 E(ANGL)=56.419 | | E(DIHE)=742.391 E(IMPR)=0.156 E(VDW )=859.210 E(ELEC)=-13463.789 | | E(HARM)=0.001 E(CDIH)=0.003 E(NOE )=2.334 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11611.467 grad(E)=3.456 E(BOND)=258.805 E(ANGL)=52.216 | | E(DIHE)=740.373 E(IMPR)=0.167 E(VDW )=845.190 E(ELEC)=-13510.433 | | E(HARM)=0.118 E(CDIH)=0.005 E(NOE )=2.091 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-11629.820 grad(E)=4.247 E(BOND)=289.274 E(ANGL)=59.642 | | E(DIHE)=738.575 E(IMPR)=0.215 E(VDW )=832.919 E(ELEC)=-13552.736 | | E(HARM)=0.390 E(CDIH)=0.015 E(NOE )=1.886 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-11716.605 grad(E)=3.294 E(BOND)=323.361 E(ANGL)=54.022 | | E(DIHE)=735.639 E(IMPR)=0.597 E(VDW )=807.831 E(ELEC)=-13640.604 | | E(HARM)=1.064 E(CDIH)=0.073 E(NOE )=1.412 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-11796.351 grad(E)=4.837 E(BOND)=481.342 E(ANGL)=65.672 | | E(DIHE)=729.183 E(IMPR)=2.823 E(VDW )=757.060 E(ELEC)=-13838.330 | | E(HARM)=4.704 E(CDIH)=0.521 E(NOE )=0.672 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0008 ----------------------- | Etotal =-11889.085 grad(E)=7.505 E(BOND)=644.599 E(ANGL)=120.742 | | E(DIHE)=719.192 E(IMPR)=11.909 E(VDW )=678.869 E(ELEC)=-14082.058 | | E(HARM)=17.111 E(CDIH)=0.198 E(NOE )=0.352 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-11911.659 grad(E)=4.981 E(BOND)=556.024 E(ANGL)=95.713 | | E(DIHE)=722.123 E(IMPR)=8.431 E(VDW )=700.560 E(ELEC)=-14007.449 | | E(HARM)=12.272 E(CDIH)=0.261 E(NOE )=0.407 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-12045.723 grad(E)=4.278 E(BOND)=511.994 E(ANGL)=157.415 | | E(DIHE)=713.795 E(IMPR)=19.001 E(VDW )=649.317 E(ELEC)=-14124.356 | | E(HARM)=26.467 E(CDIH)=0.310 E(NOE )=0.335 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-12049.010 grad(E)=4.975 E(BOND)=517.551 E(ANGL)=173.691 | | E(DIHE)=712.391 E(IMPR)=21.397 E(VDW )=641.232 E(ELEC)=-14145.692 | | E(HARM)=29.762 E(CDIH)=0.325 E(NOE )=0.333 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-12144.775 grad(E)=4.891 E(BOND)=423.538 E(ANGL)=278.041 | | E(DIHE)=704.393 E(IMPR)=39.791 E(VDW )=587.586 E(ELEC)=-14234.869 | | E(HARM)=56.315 E(CDIH)=0.033 E(NOE )=0.398 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-12153.992 grad(E)=3.624 E(BOND)=423.274 E(ANGL)=248.058 | | E(DIHE)=706.087 E(IMPR)=35.095 E(VDW )=598.372 E(ELEC)=-14214.700 | | E(HARM)=49.394 E(CDIH)=0.051 E(NOE )=0.378 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12209.813 grad(E)=3.134 E(BOND)=366.191 E(ANGL)=272.884 | | E(DIHE)=703.911 E(IMPR)=41.489 E(VDW )=575.935 E(ELEC)=-14231.313 | | E(HARM)=60.621 E(CDIH)=0.054 E(NOE )=0.415 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12209.814 grad(E)=3.147 E(BOND)=366.144 E(ANGL)=273.018 | | E(DIHE)=703.902 E(IMPR)=41.517 E(VDW )=575.847 E(ELEC)=-14231.382 | | E(HARM)=60.672 E(CDIH)=0.054 E(NOE )=0.415 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12257.347 grad(E)=2.784 E(BOND)=347.150 E(ANGL)=282.082 | | E(DIHE)=702.075 E(IMPR)=45.152 E(VDW )=559.627 E(ELEC)=-14263.735 | | E(HARM)=69.824 E(CDIH)=0.034 E(NOE )=0.445 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-12258.161 grad(E)=3.163 E(BOND)=349.387 E(ANGL)=284.326 | | E(DIHE)=701.812 E(IMPR)=45.725 E(VDW )=557.356 E(ELEC)=-14268.550 | | E(HARM)=71.301 E(CDIH)=0.032 E(NOE )=0.451 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-12323.925 grad(E)=2.911 E(BOND)=363.584 E(ANGL)=271.516 | | E(DIHE)=700.037 E(IMPR)=48.334 E(VDW )=539.621 E(ELEC)=-14330.318 | | E(HARM)=82.732 E(CDIH)=0.098 E(NOE )=0.470 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-12333.788 grad(E)=4.183 E(BOND)=388.965 E(ANGL)=271.738 | | E(DIHE)=699.130 E(IMPR)=50.051 E(VDW )=530.793 E(ELEC)=-14365.194 | | E(HARM)=90.083 E(CDIH)=0.159 E(NOE )=0.487 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12417.966 grad(E)=3.227 E(BOND)=403.133 E(ANGL)=270.352 | | E(DIHE)=697.462 E(IMPR)=54.084 E(VDW )=514.582 E(ELEC)=-14470.625 | | E(HARM)=112.513 E(CDIH)=0.074 E(NOE )=0.458 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12419.008 grad(E)=3.585 E(BOND)=410.830 E(ANGL)=272.711 | | E(DIHE)=697.296 E(IMPR)=54.680 E(VDW )=513.034 E(ELEC)=-14483.749 | | E(HARM)=115.667 E(CDIH)=0.068 E(NOE )=0.456 | ------------------------------------------------------------------------------- NBONDS: found 574469 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12470.706 grad(E)=3.537 E(BOND)=436.600 E(ANGL)=278.371 | | E(DIHE)=694.577 E(IMPR)=57.653 E(VDW )=501.397 E(ELEC)=-14577.953 | | E(HARM)=138.185 E(CDIH)=0.072 E(NOE )=0.392 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12472.175 grad(E)=3.006 E(BOND)=425.990 E(ANGL)=276.303 | | E(DIHE)=694.931 E(IMPR)=57.179 E(VDW )=502.733 E(ELEC)=-14564.508 | | E(HARM)=134.732 E(CDIH)=0.066 E(NOE )=0.399 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12515.292 grad(E)=2.671 E(BOND)=441.031 E(ANGL)=269.813 | | E(DIHE)=692.567 E(IMPR)=57.866 E(VDW )=495.571 E(ELEC)=-14621.450 | | E(HARM)=148.941 E(CDIH)=0.035 E(NOE )=0.333 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12516.511 grad(E)=3.128 E(BOND)=449.700 E(ANGL)=269.710 | | E(DIHE)=692.126 E(IMPR)=58.036 E(VDW )=494.388 E(ELEC)=-14632.784 | | E(HARM)=151.959 E(CDIH)=0.031 E(NOE )=0.324 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12568.500 grad(E)=2.816 E(BOND)=458.198 E(ANGL)=260.363 | | E(DIHE)=689.044 E(IMPR)=57.342 E(VDW )=487.227 E(ELEC)=-14691.120 | | E(HARM)=170.124 E(CDIH)=0.039 E(NOE )=0.283 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12570.093 grad(E)=3.324 E(BOND)=466.455 E(ANGL)=260.412 | | E(DIHE)=688.457 E(IMPR)=57.257 E(VDW )=486.076 E(ELEC)=-14703.302 | | E(HARM)=174.231 E(CDIH)=0.041 E(NOE )=0.280 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12629.320 grad(E)=2.874 E(BOND)=447.058 E(ANGL)=262.844 | | E(DIHE)=684.245 E(IMPR)=55.626 E(VDW )=478.071 E(ELEC)=-14756.141 | | E(HARM)=198.575 E(CDIH)=0.092 E(NOE )=0.310 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-12629.987 grad(E)=3.183 E(BOND)=448.901 E(ANGL)=264.670 | | E(DIHE)=683.796 E(IMPR)=55.490 E(VDW )=477.399 E(ELEC)=-14762.382 | | E(HARM)=201.710 E(CDIH)=0.113 E(NOE )=0.315 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12666.119 grad(E)=3.761 E(BOND)=430.818 E(ANGL)=279.478 | | E(DIHE)=679.740 E(IMPR)=53.032 E(VDW )=474.165 E(ELEC)=-14812.234 | | E(HARM)=228.451 E(CDIH)=0.047 E(NOE )=0.385 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0002 ----------------------- | Etotal =-12671.031 grad(E)=2.673 E(BOND)=424.969 E(ANGL)=272.989 | | E(DIHE)=680.732 E(IMPR)=53.565 E(VDW )=474.571 E(ELEC)=-14799.435 | | E(HARM)=221.155 E(CDIH)=0.059 E(NOE )=0.364 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12705.709 grad(E)=2.272 E(BOND)=405.223 E(ANGL)=277.295 | | E(DIHE)=678.825 E(IMPR)=51.522 E(VDW )=475.915 E(ELEC)=-14829.083 | | E(HARM)=234.113 E(CDIH)=0.062 E(NOE )=0.419 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12707.028 grad(E)=2.742 E(BOND)=405.970 E(ANGL)=279.345 | | E(DIHE)=678.384 E(IMPR)=51.090 E(VDW )=476.405 E(ELEC)=-14836.100 | | E(HARM)=237.371 E(CDIH)=0.071 E(NOE )=0.435 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12752.674 grad(E)=2.447 E(BOND)=383.911 E(ANGL)=281.305 | | E(DIHE)=675.778 E(IMPR)=48.435 E(VDW )=481.876 E(ELEC)=-14877.657 | | E(HARM)=253.020 E(CDIH)=0.104 E(NOE )=0.553 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12756.212 grad(E)=3.190 E(BOND)=384.956 E(ANGL)=284.779 | | E(DIHE)=674.870 E(IMPR)=47.635 E(VDW )=484.381 E(ELEC)=-14892.913 | | E(HARM)=259.298 E(CDIH)=0.174 E(NOE )=0.607 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12806.060 grad(E)=2.982 E(BOND)=379.481 E(ANGL)=280.251 | | E(DIHE)=671.621 E(IMPR)=45.018 E(VDW )=497.047 E(ELEC)=-14962.693 | | E(HARM)=282.147 E(CDIH)=0.282 E(NOE )=0.786 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12806.070 grad(E)=3.022 E(BOND)=379.860 E(ANGL)=280.347 | | E(DIHE)=671.579 E(IMPR)=44.991 E(VDW )=497.251 E(ELEC)=-14963.666 | | E(HARM)=282.494 E(CDIH)=0.284 E(NOE )=0.790 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12845.126 grad(E)=2.933 E(BOND)=395.753 E(ANGL)=270.951 | | E(DIHE)=669.795 E(IMPR)=43.510 E(VDW )=512.898 E(ELEC)=-15042.123 | | E(HARM)=302.948 E(CDIH)=0.277 E(NOE )=0.865 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12845.496 grad(E)=2.688 E(BOND)=391.571 E(ANGL)=271.056 | | E(DIHE)=669.941 E(IMPR)=43.599 E(VDW )=511.373 E(ELEC)=-15035.165 | | E(HARM)=301.000 E(CDIH)=0.275 E(NOE )=0.855 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12877.987 grad(E)=2.385 E(BOND)=397.477 E(ANGL)=256.881 | | E(DIHE)=668.767 E(IMPR)=42.518 E(VDW )=522.317 E(ELEC)=-15080.293 | | E(HARM)=313.443 E(CDIH)=0.153 E(NOE )=0.750 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12878.395 grad(E)=2.608 E(BOND)=400.935 E(ANGL)=255.783 | | E(DIHE)=668.629 E(IMPR)=42.418 E(VDW )=523.820 E(ELEC)=-15085.988 | | E(HARM)=315.129 E(CDIH)=0.141 E(NOE )=0.738 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refy=y) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refz=z) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17379 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13193.524 grad(E)=2.700 E(BOND)=400.935 E(ANGL)=255.783 | | E(DIHE)=668.629 E(IMPR)=42.418 E(VDW )=523.820 E(ELEC)=-15085.988 | | E(HARM)=0.000 E(CDIH)=0.141 E(NOE )=0.738 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13202.313 grad(E)=2.105 E(BOND)=398.480 E(ANGL)=254.105 | | E(DIHE)=668.419 E(IMPR)=42.509 E(VDW )=523.251 E(ELEC)=-15089.923 | | E(HARM)=0.005 E(CDIH)=0.122 E(NOE )=0.720 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13214.160 grad(E)=2.044 E(BOND)=403.842 E(ANGL)=251.246 | | E(DIHE)=667.774 E(IMPR)=42.808 E(VDW )=521.567 E(ELEC)=-15102.228 | | E(HARM)=0.093 E(CDIH)=0.072 E(NOE )=0.667 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13232.298 grad(E)=1.531 E(BOND)=408.638 E(ANGL)=247.359 | | E(DIHE)=667.203 E(IMPR)=43.598 E(VDW )=520.840 E(ELEC)=-15120.810 | | E(HARM)=0.243 E(CDIH)=0.047 E(NOE )=0.584 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13239.526 grad(E)=2.303 E(BOND)=424.206 E(ANGL)=245.799 | | E(DIHE)=666.605 E(IMPR)=44.578 E(VDW )=520.254 E(ELEC)=-15142.089 | | E(HARM)=0.585 E(CDIH)=0.024 E(NOE )=0.511 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13267.420 grad(E)=2.199 E(BOND)=437.021 E(ANGL)=250.369 | | E(DIHE)=665.773 E(IMPR)=47.606 E(VDW )=520.323 E(ELEC)=-15190.721 | | E(HARM)=1.806 E(CDIH)=0.018 E(NOE )=0.385 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13267.694 grad(E)=2.426 E(BOND)=440.233 E(ANGL)=251.645 | | E(DIHE)=665.704 E(IMPR)=47.968 E(VDW )=520.406 E(ELEC)=-15196.043 | | E(HARM)=1.994 E(CDIH)=0.026 E(NOE )=0.373 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13296.627 grad(E)=2.124 E(BOND)=446.096 E(ANGL)=270.373 | | E(DIHE)=664.313 E(IMPR)=52.594 E(VDW )=522.276 E(ELEC)=-15257.344 | | E(HARM)=4.635 E(CDIH)=0.180 E(NOE )=0.250 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13296.648 grad(E)=2.182 E(BOND)=446.752 E(ANGL)=271.138 | | E(DIHE)=664.279 E(IMPR)=52.736 E(VDW )=522.356 E(ELEC)=-15259.074 | | E(HARM)=4.730 E(CDIH)=0.188 E(NOE )=0.247 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13321.927 grad(E)=2.022 E(BOND)=437.796 E(ANGL)=289.367 | | E(DIHE)=663.174 E(IMPR)=57.317 E(VDW )=529.782 E(ELEC)=-15307.537 | | E(HARM)=7.909 E(CDIH)=0.102 E(NOE )=0.163 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13322.083 grad(E)=2.185 E(BOND)=438.498 E(ANGL)=291.298 | | E(DIHE)=663.084 E(IMPR)=57.730 E(VDW )=530.473 E(ELEC)=-15311.655 | | E(HARM)=8.231 E(CDIH)=0.102 E(NOE )=0.157 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13347.328 grad(E)=2.365 E(BOND)=422.562 E(ANGL)=308.617 | | E(DIHE)=661.970 E(IMPR)=62.202 E(VDW )=541.509 E(ELEC)=-15357.255 | | E(HARM)=12.872 E(CDIH)=0.070 E(NOE )=0.125 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13347.329 grad(E)=2.348 E(BOND)=422.539 E(ANGL)=308.459 | | E(DIHE)=661.978 E(IMPR)=62.169 E(VDW )=541.424 E(ELEC)=-15356.925 | | E(HARM)=12.833 E(CDIH)=0.070 E(NOE )=0.125 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13375.007 grad(E)=2.058 E(BOND)=409.041 E(ANGL)=322.238 | | E(DIHE)=660.184 E(IMPR)=65.433 E(VDW )=553.847 E(ELEC)=-15404.827 | | E(HARM)=18.794 E(CDIH)=0.104 E(NOE )=0.178 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13375.288 grad(E)=2.272 E(BOND)=409.408 E(ANGL)=324.485 | | E(DIHE)=659.999 E(IMPR)=65.816 E(VDW )=555.323 E(ELEC)=-15410.198 | | E(HARM)=19.566 E(CDIH)=0.122 E(NOE )=0.189 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13403.949 grad(E)=2.176 E(BOND)=414.391 E(ANGL)=330.081 | | E(DIHE)=658.144 E(IMPR)=67.600 E(VDW )=568.358 E(ELEC)=-15470.329 | | E(HARM)=27.267 E(CDIH)=0.216 E(NOE )=0.322 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13404.192 grad(E)=2.386 E(BOND)=416.631 E(ANGL)=331.367 | | E(DIHE)=657.980 E(IMPR)=67.793 E(VDW )=569.749 E(ELEC)=-15476.433 | | E(HARM)=28.153 E(CDIH)=0.228 E(NOE )=0.339 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13430.794 grad(E)=2.377 E(BOND)=436.536 E(ANGL)=332.051 | | E(DIHE)=656.776 E(IMPR)=67.972 E(VDW )=583.282 E(ELEC)=-15546.477 | | E(HARM)=38.331 E(CDIH)=0.234 E(NOE )=0.500 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13430.964 grad(E)=2.195 E(BOND)=433.446 E(ANGL)=331.617 | | E(DIHE)=656.851 E(IMPR)=67.950 E(VDW )=582.232 E(ELEC)=-15541.280 | | E(HARM)=37.500 E(CDIH)=0.234 E(NOE )=0.487 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13461.178 grad(E)=2.182 E(BOND)=446.703 E(ANGL)=321.040 | | E(DIHE)=655.495 E(IMPR)=66.925 E(VDW )=591.274 E(ELEC)=-15589.542 | | E(HARM)=46.234 E(CDIH)=0.124 E(NOE )=0.567 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-13465.008 grad(E)=3.088 E(BOND)=462.103 E(ANGL)=317.588 | | E(DIHE)=654.861 E(IMPR)=66.490 E(VDW )=596.166 E(ELEC)=-15614.122 | | E(HARM)=51.202 E(CDIH)=0.090 E(NOE )=0.615 | ------------------------------------------------------------------------------- NBONDS: found 575235 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-13511.041 grad(E)=2.363 E(BOND)=474.209 E(ANGL)=301.825 | | E(DIHE)=652.568 E(IMPR)=64.905 E(VDW )=611.302 E(ELEC)=-15684.111 | | E(HARM)=67.508 E(CDIH)=0.040 E(NOE )=0.713 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-13517.201 grad(E)=3.208 E(BOND)=492.552 E(ANGL)=297.678 | | E(DIHE)=651.446 E(IMPR)=64.290 E(VDW )=620.132 E(ELEC)=-15721.604 | | E(HARM)=77.464 E(CDIH)=0.063 E(NOE )=0.779 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13569.834 grad(E)=2.791 E(BOND)=485.494 E(ANGL)=283.376 | | E(DIHE)=648.794 E(IMPR)=62.754 E(VDW )=649.385 E(ELEC)=-15809.974 | | E(HARM)=109.342 E(CDIH)=0.032 E(NOE )=0.963 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13569.838 grad(E)=2.815 E(BOND)=485.762 E(ANGL)=283.330 | | E(DIHE)=648.773 E(IMPR)=62.746 E(VDW )=649.671 E(ELEC)=-15810.781 | | E(HARM)=109.662 E(CDIH)=0.033 E(NOE )=0.965 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13610.109 grad(E)=2.760 E(BOND)=454.869 E(ANGL)=274.373 | | E(DIHE)=646.484 E(IMPR)=62.033 E(VDW )=670.253 E(ELEC)=-15855.758 | | E(HARM)=136.456 E(CDIH)=0.054 E(NOE )=1.127 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13610.110 grad(E)=2.748 E(BOND)=454.871 E(ANGL)=274.384 | | E(DIHE)=646.493 E(IMPR)=62.035 E(VDW )=670.154 E(ELEC)=-15855.555 | | E(HARM)=136.328 E(CDIH)=0.054 E(NOE )=1.126 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13641.988 grad(E)=2.787 E(BOND)=429.324 E(ANGL)=269.950 | | E(DIHE)=644.547 E(IMPR)=61.428 E(VDW )=688.877 E(ELEC)=-15900.634 | | E(HARM)=163.233 E(CDIH)=0.061 E(NOE )=1.227 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13642.955 grad(E)=2.348 E(BOND)=428.856 E(ANGL)=269.582 | | E(DIHE)=644.806 E(IMPR)=61.481 E(VDW )=685.958 E(ELEC)=-15893.970 | | E(HARM)=159.064 E(CDIH)=0.059 E(NOE )=1.209 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13669.147 grad(E)=2.006 E(BOND)=420.764 E(ANGL)=262.162 | | E(DIHE)=644.020 E(IMPR)=60.845 E(VDW )=693.036 E(ELEC)=-15925.982 | | E(HARM)=174.891 E(CDIH)=0.007 E(NOE )=1.111 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13669.455 grad(E)=2.225 E(BOND)=421.920 E(ANGL)=261.803 | | E(DIHE)=643.940 E(IMPR)=60.787 E(VDW )=693.963 E(ELEC)=-15929.867 | | E(HARM)=176.896 E(CDIH)=0.004 E(NOE )=1.099 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13695.519 grad(E)=2.017 E(BOND)=415.048 E(ANGL)=259.216 | | E(DIHE)=642.917 E(IMPR)=60.841 E(VDW )=698.089 E(ELEC)=-15964.965 | | E(HARM)=192.435 E(CDIH)=0.021 E(NOE )=0.879 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13695.794 grad(E)=2.228 E(BOND)=416.205 E(ANGL)=259.482 | | E(DIHE)=642.814 E(IMPR)=60.869 E(VDW )=698.631 E(ELEC)=-15968.979 | | E(HARM)=194.295 E(CDIH)=0.033 E(NOE )=0.856 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13719.666 grad(E)=2.500 E(BOND)=423.347 E(ANGL)=254.415 | | E(DIHE)=641.987 E(IMPR)=61.824 E(VDW )=701.727 E(ELEC)=-16015.301 | | E(HARM)=211.365 E(CDIH)=0.351 E(NOE )=0.618 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13719.881 grad(E)=2.282 E(BOND)=421.142 E(ANGL)=254.338 | | E(DIHE)=642.048 E(IMPR)=61.723 E(VDW )=701.395 E(ELEC)=-16011.291 | | E(HARM)=209.822 E(CDIH)=0.307 E(NOE )=0.636 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13746.961 grad(E)=1.874 E(BOND)=435.803 E(ANGL)=246.943 | | E(DIHE)=641.474 E(IMPR)=63.366 E(VDW )=702.529 E(ELEC)=-16062.795 | | E(HARM)=224.847 E(CDIH)=0.443 E(NOE )=0.428 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13747.383 grad(E)=2.101 E(BOND)=440.320 E(ANGL)=246.583 | | E(DIHE)=641.407 E(IMPR)=63.634 E(VDW )=702.818 E(ELEC)=-16070.110 | | E(HARM)=227.096 E(CDIH)=0.464 E(NOE )=0.403 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13768.579 grad(E)=2.285 E(BOND)=449.949 E(ANGL)=244.728 | | E(DIHE)=640.330 E(IMPR)=66.237 E(VDW )=701.029 E(ELEC)=-16111.917 | | E(HARM)=240.596 E(CDIH)=0.194 E(NOE )=0.275 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13768.713 grad(E)=2.119 E(BOND)=447.965 E(ANGL)=244.561 | | E(DIHE)=640.404 E(IMPR)=66.033 E(VDW )=701.106 E(ELEC)=-16108.829 | | E(HARM)=239.556 E(CDIH)=0.210 E(NOE )=0.282 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13791.586 grad(E)=1.921 E(BOND)=458.960 E(ANGL)=247.798 | | E(DIHE)=639.204 E(IMPR)=68.164 E(VDW )=695.083 E(ELEC)=-16151.520 | | E(HARM)=250.456 E(CDIH)=0.004 E(NOE )=0.264 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refy=y) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refz=z) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (mass = 100) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (fbeta = 0) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5793 atoms have been selected out of 5793 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 = $kharm) (not name h* ) SELRPN: 2258 atoms have been selected out of 5793 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84811 -25.62873 21.77008 velocity [A/ps] : 0.00735 0.00307 -0.00813 ang. mom. [amu A/ps] : 125977.63159 63948.41947 -28235.86832 kin. ener. [Kcal/mol] : 0.08964 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84811 -25.62873 21.77008 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)=-12331.125 E(kin)=1710.918 temperature=99.082 | | Etotal =-14042.043 grad(E)=2.027 E(BOND)=458.960 E(ANGL)=247.798 | | E(DIHE)=639.204 E(IMPR)=68.164 E(VDW )=695.083 E(ELEC)=-16151.520 | | E(HARM)=0.000 E(CDIH)=0.004 E(NOE )=0.264 | ------------------------------------------------------------------------------- NBONDS: found 576119 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-11106.054 E(kin)=1466.092 temperature=84.904 | | Etotal =-12572.146 grad(E)=13.571 E(BOND)=845.851 E(ANGL)=580.192 | | E(DIHE)=636.287 E(IMPR)=90.546 E(VDW )=736.172 E(ELEC)=-16010.922 | | E(HARM)=548.500 E(CDIH)=0.040 E(NOE )=1.188 | ------------------------------------------------------------------------------- NBONDS: found 576519 intra-atom interactions NBONDS: found 576886 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-10872.144 E(kin)=1655.790 temperature=95.889 | | Etotal =-12527.934 grad(E)=15.181 E(BOND)=797.555 E(ANGL)=711.918 | | E(DIHE)=631.994 E(IMPR)=110.667 E(VDW )=697.319 E(ELEC)=-16070.360 | | E(HARM)=589.781 E(CDIH)=0.086 E(NOE )=3.105 | ------------------------------------------------------------------------------- NBONDS: found 577145 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-11016.728 E(kin)=1566.826 temperature=90.737 | | Etotal =-12583.554 grad(E)=15.700 E(BOND)=909.125 E(ANGL)=668.618 | | E(DIHE)=635.971 E(IMPR)=102.823 E(VDW )=811.782 E(ELEC)=-16200.089 | | E(HARM)=486.383 E(CDIH)=0.275 E(NOE )=1.558 | ------------------------------------------------------------------------------- NBONDS: found 577084 intra-atom interactions NBONDS: found 577158 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-11032.418 E(kin)=1861.458 temperature=107.800 | | Etotal =-12893.876 grad(E)=12.444 E(BOND)=693.858 E(ANGL)=576.462 | | E(DIHE)=637.745 E(IMPR)=92.670 E(VDW )=720.938 E(ELEC)=-16134.237 | | E(HARM)=516.492 E(CDIH)=0.003 E(NOE )=2.192 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84847 -25.62791 21.77110 velocity [A/ps] : 0.00204 -0.00762 -0.00286 ang. mom. [amu A/ps] : -23818.44521 3366.55957 58052.39040 kin. ener. [Kcal/mol] : 0.04870 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refy=y) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refz=z) (all) SELRPN: 5793 atoms have been selected out of 5793 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 = $kharm) (not name h* ) SELRPN: 2258 atoms have been selected out of 5793 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84847 -25.62791 21.77110 velocity [A/ps] : -0.01758 -0.02352 0.00742 ang. mom. [amu A/ps] : 171476.68567 61738.53584 -75982.63803 kin. ener. [Kcal/mol] : 0.63500 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84847 -25.62791 21.77110 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)=-9921.934 E(kin)=3488.434 temperature=202.021 | | Etotal =-13410.368 grad(E)=12.158 E(BOND)=693.858 E(ANGL)=576.462 | | E(DIHE)=637.745 E(IMPR)=92.670 E(VDW )=720.938 E(ELEC)=-16134.237 | | E(HARM)=0.000 E(CDIH)=0.003 E(NOE )=2.192 | ------------------------------------------------------------------------------- NBONDS: found 577289 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-8027.434 E(kin)=3042.399 temperature=176.190 | | Etotal =-11069.834 grad(E)=20.897 E(BOND)=1352.496 E(ANGL)=917.267 | | E(DIHE)=641.494 E(IMPR)=108.242 E(VDW )=765.023 E(ELEC)=-15941.218 | | E(HARM)=1082.475 E(CDIH)=0.412 E(NOE )=3.977 | ------------------------------------------------------------------------------- NBONDS: found 577363 intra-atom interactions %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.36 A apart NBONDS: found 577481 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-7583.401 E(kin)=3236.323 temperature=187.421 | | Etotal =-10819.723 grad(E)=22.906 E(BOND)=1306.723 E(ANGL)=1189.657 | | E(DIHE)=643.527 E(IMPR)=126.016 E(VDW )=759.479 E(ELEC)=-15842.510 | | E(HARM)=991.582 E(CDIH)=0.544 E(NOE )=5.258 | ------------------------------------------------------------------------------- %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.37 A apart NBONDS: found 577499 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-7655.259 E(kin)=3235.788 temperature=187.390 | | Etotal =-10891.047 grad(E)=23.638 E(BOND)=1426.480 E(ANGL)=1078.009 | | E(DIHE)=641.809 E(IMPR)=115.138 E(VDW )=824.059 E(ELEC)=-15888.626 | | E(HARM)=910.137 E(CDIH)=0.000 E(NOE )=1.946 | ------------------------------------------------------------------------------- NBONDS: found 577272 intra-atom interactions NBONDS: found 577154 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-7691.162 E(kin)=3794.240 temperature=219.731 | | Etotal =-11485.402 grad(E)=19.734 E(BOND)=1034.507 E(ANGL)=953.962 | | E(DIHE)=645.470 E(IMPR)=109.086 E(VDW )=785.686 E(ELEC)=-15887.426 | | E(HARM)=869.477 E(CDIH)=1.334 E(NOE )=2.502 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84760 -25.62981 21.76988 velocity [A/ps] : -0.00309 -0.01308 -0.01158 ang. mom. [amu A/ps] : 135695.03924 -76171.10169 -88808.40440 kin. ener. [Kcal/mol] : 0.21786 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refy=y) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refz=z) (all) SELRPN: 5793 atoms have been selected out of 5793 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 = $kharm) (not name h* ) SELRPN: 2258 atoms have been selected out of 5793 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84760 -25.62981 21.76988 velocity [A/ps] : -0.02129 0.03091 0.02194 ang. mom. [amu A/ps] : 391582.57237 -25473.43121 374613.72000 kin. ener. [Kcal/mol] : 1.30797 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84760 -25.62981 21.76988 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)=-7130.975 E(kin)=5223.905 temperature=302.525 | | Etotal =-12354.879 grad(E)=19.352 E(BOND)=1034.507 E(ANGL)=953.962 | | E(DIHE)=645.470 E(IMPR)=109.086 E(VDW )=785.686 E(ELEC)=-15887.426 | | E(HARM)=0.000 E(CDIH)=1.334 E(NOE )=2.502 | ------------------------------------------------------------------------------- NBONDS: found 577423 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-4728.840 E(kin)=4579.326 temperature=265.196 | | Etotal =-9308.166 grad(E)=27.300 E(BOND)=1850.703 E(ANGL)=1307.534 | | E(DIHE)=649.133 E(IMPR)=125.382 E(VDW )=738.058 E(ELEC)=-15446.014 | | E(HARM)=1462.042 E(CDIH)=0.464 E(NOE )=4.533 | ------------------------------------------------------------------------------- NBONDS: found 577925 intra-atom interactions %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.42 A apart %atoms "WAT1-422 -TIP3-H1 " and "WAT1-451 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-452 -TIP3-H1 " and "WAT1-535 -TIP3-H2 " only 1.47 A apart NBONDS: found 578155 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-4068.104 E(kin)=5023.771 temperature=290.935 | | Etotal =-9091.875 grad(E)=28.700 E(BOND)=1786.555 E(ANGL)=1522.101 | | E(DIHE)=650.513 E(IMPR)=131.560 E(VDW )=766.667 E(ELEC)=-15333.996 | | E(HARM)=1379.664 E(CDIH)=0.711 E(NOE )=4.349 | ------------------------------------------------------------------------------- %atoms " -55 -LEU -HD13" and " -87 -CYS -HG " only 1.49 A apart NBONDS: found 578227 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 577931 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-4171.426 E(kin)=5015.215 temperature=290.439 | | Etotal =-9186.641 grad(E)=29.175 E(BOND)=1968.992 E(ANGL)=1417.380 | | E(DIHE)=654.039 E(IMPR)=118.823 E(VDW )=872.466 E(ELEC)=-15522.631 | | E(HARM)=1299.664 E(CDIH)=0.738 E(NOE )=3.889 | ------------------------------------------------------------------------------- %atoms "WAT1-240 -TIP3-H1 " and "WAT1-242 -TIP3-H2 " only 1.39 A apart NBONDS: found 577233 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 576722 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-4233.959 E(kin)=5655.865 temperature=327.540 | | Etotal =-9889.824 grad(E)=25.481 E(BOND)=1411.655 E(ANGL)=1304.607 | | E(DIHE)=658.962 E(IMPR)=132.094 E(VDW )=826.049 E(ELEC)=-15427.886 | | E(HARM)=1195.760 E(CDIH)=1.233 E(NOE )=7.703 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84857 -25.62677 21.76849 velocity [A/ps] : 0.05882 0.00930 -0.00861 ang. mom. [amu A/ps] : 206142.59705 284735.55278 65406.03307 kin. ener. [Kcal/mol] : 2.50637 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refy=y) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refz=z) (all) SELRPN: 5793 atoms have been selected out of 5793 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 = $kharm) (not name h* ) SELRPN: 2258 atoms have been selected out of 5793 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84857 -25.62677 21.76849 velocity [A/ps] : 0.02314 -0.02112 -0.01339 ang. mom. [amu A/ps] : -91721.69130 447329.36917 122364.02710 kin. ener. [Kcal/mol] : 0.80367 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84857 -25.62677 21.76849 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)=-4328.470 E(kin)=6757.114 temperature=391.315 | | Etotal =-11085.585 grad(E)=25.013 E(BOND)=1411.655 E(ANGL)=1304.607 | | E(DIHE)=658.962 E(IMPR)=132.094 E(VDW )=826.049 E(ELEC)=-15427.886 | | E(HARM)=0.000 E(CDIH)=1.233 E(NOE )=7.703 | ------------------------------------------------------------------------------- NBONDS: found 576653 intra-atom interactions NBONDS: found 576786 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-1470.180 E(kin)=6204.458 temperature=359.310 | | Etotal =-7674.638 grad(E)=31.405 E(BOND)=2317.690 E(ANGL)=1727.180 | | E(DIHE)=676.333 E(IMPR)=144.080 E(VDW )=794.009 E(ELEC)=-15304.527 | | E(HARM)=1963.563 E(CDIH)=1.298 E(NOE )=5.736 | ------------------------------------------------------------------------------- NBONDS: found 577479 intra-atom interactions NBONDS: found 578053 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-649.706 E(kin)=6726.326 temperature=389.532 | | Etotal =-7376.031 grad(E)=32.659 E(BOND)=2244.671 E(ANGL)=1936.365 | | E(DIHE)=680.743 E(IMPR)=162.296 E(VDW )=780.879 E(ELEC)=-14864.876 | | E(HARM)=1677.785 E(CDIH)=2.333 E(NOE )=3.773 | ------------------------------------------------------------------------------- %atoms "WAT1-794 -TIP3-H1 " and "WAT1-1204-TIP3-H2 " only 1.34 A apart NBONDS: found 578070 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-451 -TIP3-H2 " and "WAT1-452 -TIP3-H1 " only 1.35 A apart NBONDS: found 577747 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-601.048 E(kin)=6715.735 temperature=388.919 | | Etotal =-7316.783 grad(E)=33.726 E(BOND)=2459.080 E(ANGL)=1821.116 | | E(DIHE)=667.051 E(IMPR)=147.717 E(VDW )=840.098 E(ELEC)=-14930.711 | | E(HARM)=1666.457 E(CDIH)=2.831 E(NOE )=9.577 | ------------------------------------------------------------------------------- %atoms "WAT1-451 -TIP3-H2 " and "WAT1-452 -TIP3-H1 " only 1.19 A apart %atoms "WAT1-967 -TIP3-H2 " and "WAT1-973 -TIP3-H2 " only 1.44 A apart NBONDS: found 577297 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-151 -TIP3-H1 " and "WAT1-154 -TIP3-H2 " only 1.36 A apart %atoms "WAT1-353 -TIP3-H2 " and "WAT1-407 -TIP3-H1 " only 1.35 A apart %atoms "WAT1-451 -TIP3-H2 " and "WAT1-452 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-492 -TIP3-H2 " and "WAT1-499 -TIP3-H2 " only 1.38 A apart %atoms "WAT1-967 -TIP3-H2 " and "WAT1-973 -TIP3-H2 " only 1.39 A apart NBONDS: found 576903 intra-atom interactions NBONDS: found 5 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-625.542 E(kin)=7393.783 temperature=428.186 | | Etotal =-8019.324 grad(E)=30.872 E(BOND)=1817.370 E(ANGL)=1765.006 | | E(DIHE)=660.224 E(IMPR)=138.931 E(VDW )=845.190 E(ELEC)=-14868.243 | | E(HARM)=1605.352 E(CDIH)=2.581 E(NOE )=14.264 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84141 -25.62752 21.77071 velocity [A/ps] : 0.00289 -0.00446 -0.00505 ang. mom. [amu A/ps] :-172159.25876 73419.03876 170874.99813 kin. ener. [Kcal/mol] : 0.03723 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refy=y) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refz=z) (all) SELRPN: 5793 atoms have been selected out of 5793 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 = $kharm) (not name h* ) SELRPN: 2258 atoms have been selected out of 5793 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84141 -25.62752 21.77071 velocity [A/ps] : 0.02918 -0.00159 0.00032 ang. mom. [amu A/ps] : 465846.30429-144406.43633 21612.53408 kin. ener. [Kcal/mol] : 0.59139 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84141 -25.62752 21.77071 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)=-923.500 E(kin)=8701.176 temperature=503.899 | | Etotal =-9624.676 grad(E)=30.423 E(BOND)=1817.370 E(ANGL)=1765.006 | | E(DIHE)=660.224 E(IMPR)=138.931 E(VDW )=845.190 E(ELEC)=-14868.243 | | E(HARM)=0.000 E(CDIH)=2.581 E(NOE )=14.264 | ------------------------------------------------------------------------------- %atoms "WAT1-353 -TIP3-H2 " and "WAT1-407 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-587 -TIP3-H2 " and "WAT1-1097-TIP3-H1 " only 1.37 A apart %atoms "WAT1-610 -TIP3-H1 " and "WAT1-625 -TIP3-H1 " only 1.45 A apart NBONDS: found 576691 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-480 -TIP3-H1 " and "WAT1-500 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-1102-TIP3-H1 " and "WAT1-1107-TIP3-H2 " only 1.42 A apart NBONDS: found 577088 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=2111.706 E(kin)=7861.868 temperature=455.293 | | Etotal =-5750.162 grad(E)=36.298 E(BOND)=2914.251 E(ANGL)=2020.622 | | E(DIHE)=654.265 E(IMPR)=144.317 E(VDW )=728.367 E(ELEC)=-14616.317 | | E(HARM)=2390.619 E(CDIH)=1.312 E(NOE )=12.402 | ------------------------------------------------------------------------------- %atoms "WAT1-1102-TIP3-H1 " and "WAT1-1107-TIP3-H2 " only 1.37 A apart NBONDS: found 577379 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 577851 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=2998.311 E(kin)=8471.406 temperature=490.593 | | Etotal =-5473.095 grad(E)=37.162 E(BOND)=2816.296 E(ANGL)=2326.018 | | E(DIHE)=661.621 E(IMPR)=165.474 E(VDW )=764.200 E(ELEC)=-14249.954 | | E(HARM)=2033.123 E(CDIH)=0.847 E(NOE )=9.280 | ------------------------------------------------------------------------------- %atoms "WAT1-624 -TIP3-H2 " and "WAT1-647 -TIP3-H1 " only 1.42 A apart NBONDS: found 577999 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 578023 intra-atom interactions NBONDS: found 577596 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=3026.011 E(kin)=8414.910 temperature=487.321 | | Etotal =-5388.900 grad(E)=38.842 E(BOND)=3080.758 E(ANGL)=2208.146 | | E(DIHE)=661.286 E(IMPR)=147.359 E(VDW )=846.404 E(ELEC)=-14488.065 | | E(HARM)=2147.202 E(CDIH)=1.177 E(NOE )=6.834 | ------------------------------------------------------------------------------- %atoms "WAT1-555 -TIP3-H2 " and "WAT1-573 -TIP3-H1 " only 1.40 A apart NBONDS: found 577192 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-488 -TIP3-H1 " and "WAT1-498 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-555 -TIP3-H2 " and "WAT1-573 -TIP3-H1 " only 1.50 A apart NBONDS: found 576606 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=2881.379 E(kin)=9121.295 temperature=528.229 | | Etotal =-6239.916 grad(E)=35.648 E(BOND)=2369.874 E(ANGL)=2156.135 | | E(DIHE)=670.347 E(IMPR)=144.820 E(VDW )=909.144 E(ELEC)=-14437.123 | | E(HARM)=1918.950 E(CDIH)=3.924 E(NOE )=24.014 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.03205 -0.03457 0.00028 ang. mom. [amu A/ps] :-300631.95438-132939.77440-193084.18023 kin. ener. [Kcal/mol] : 1.53830 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refy=y) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (refz=z) (all) SELRPN: 5793 atoms have been selected out of 5793 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, $kharm - 4)) CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* -- refinement at high T: -- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 IGROup> end CNSsolve> CNSsolve> do (harm = 0) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$hotcycle timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.02887 0.00212 -0.00205 ang. mom. [amu A/ps] : 566225.10192-202391.85651 198364.04370 kin. ener. [Kcal/mol] : 0.58295 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 9915 exclusions and 5057 interactions(1-4) %atoms " -57 -ARG -HE " and " -57 -ARG -HH21" only 1.45 A apart %atoms "WAT1-1 -TIP3-OH2 " and "WAT1-10 -TIP3-H1 " only 1.48 A apart NBONDS: found 576593 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1012.109 E(kin)=8500.627 temperature=492.285 | | Etotal =-7488.519 grad(E)=35.123 E(BOND)=2369.874 E(ANGL)=2156.135 | | E(DIHE)=1340.693 E(IMPR)=144.820 E(VDW )=909.144 E(ELEC)=-14437.123 | | E(HARM)=0.000 E(CDIH)=3.924 E(NOE )=24.014 | ------------------------------------------------------------------------------- %atoms "WAT1-488 -TIP3-H1 " and "WAT1-498 -TIP3-H1 " only 1.43 A apart NBONDS: found 576666 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-83 -TIP3-OH2 " and "WAT1-87 -TIP3-H1 " only 1.49 A apart NBONDS: found 576979 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 577461 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1654.004 E(kin)=8643.556 temperature=500.562 | | Etotal =-6989.552 grad(E)=36.624 E(BOND)=2584.752 E(ANGL)=2340.585 | | E(DIHE)=1276.099 E(IMPR)=155.219 E(VDW )=750.654 E(ELEC)=-14120.889 | | E(HARM)=0.000 E(CDIH)=4.120 E(NOE )=19.908 | ------------------------------------------------------------------------------- %atoms "WAT1-238 -TIP3-H2 " and "WAT1-240 -TIP3-OH2 " only 1.49 A apart NBONDS: found 577971 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -123 -ASP -OD1 " and "WAT1-105 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-9 -TIP3-H2 " and "WAT1-16 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-667 -TIP3-H2 " and "WAT1-697 -TIP3-H2 " only 1.31 A apart NBONDS: found 578613 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-667 -TIP3-H2 " and "WAT1-697 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-859 -TIP3-H1 " and "WAT1-871 -TIP3-H2 " only 1.43 A apart NBONDS: found 579283 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=1496.168 E(kin)=8629.337 temperature=499.739 | | Etotal =-7133.168 grad(E)=34.325 E(BOND)=2503.370 E(ANGL)=2261.556 | | E(DIHE)=1255.183 E(IMPR)=178.818 E(VDW )=430.881 E(ELEC)=-13788.558 | | E(HARM)=0.000 E(CDIH)=4.605 E(NOE )=20.977 | ------------------------------------------------------------------------------- NBONDS: found 580062 intra-atom interactions %atoms " -64 -GLU -OE2 " and "WAT1-60 -TIP3-H1 " only 1.47 A apart NBONDS: found 580812 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -69 -GLU -HG2 " and "WAT1-587 -TIP3-H1 " only 1.29 A apart NBONDS: found 581860 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=1537.035 E(kin)=8727.847 temperature=505.444 | | Etotal =-7190.812 grad(E)=36.343 E(BOND)=2441.780 E(ANGL)=2346.137 | | E(DIHE)=1253.052 E(IMPR)=189.097 E(VDW )=472.900 E(ELEC)=-13931.349 | | E(HARM)=0.000 E(CDIH)=6.212 E(NOE )=31.359 | ------------------------------------------------------------------------------- %atoms " -69 -GLU -HG2 " and "WAT1-587 -TIP3-H1 " only 1.45 A apart %atoms " -85 -ARG -HD1 " and "WAT1-360 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-421 -TIP3-H2 " and "WAT1-447 -TIP3-OH2 " only 1.44 A apart NBONDS: found 582959 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-254 -TIP3-OH2 " and "WAT1-275 -TIP3-H1 " only 1.46 A apart NBONDS: found 584055 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -126 -LEU -OT1 " and "WAT1-246 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-700 -TIP3-H1 " and "WAT1-1175-TIP3-OH2 " only 1.49 A apart %atoms "WAT1-1067-TIP3-OH2 " and "WAT1-1123-TIP3-H1 " only 1.47 A apart NBONDS: found 585071 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=1366.316 E(kin)=8592.809 temperature=497.623 | | Etotal =-7226.493 grad(E)=35.319 E(BOND)=2704.950 E(ANGL)=2329.235 | | E(DIHE)=1264.764 E(IMPR)=197.166 E(VDW )=380.939 E(ELEC)=-14131.237 | | E(HARM)=0.000 E(CDIH)=1.958 E(NOE )=25.732 | ------------------------------------------------------------------------------- NBONDS: found 586152 intra-atom interactions %atoms " -46 -LYS -HD1 " and "WAT1-1048-TIP3-H2 " only 1.44 A apart %atoms " -47 -ASP -OD1 " and "WAT1-1120-TIP3-H1 " only 1.48 A apart %atoms "WAT1-31 -TIP3-OH2 " and "WAT1-44 -TIP3-H1 " only 1.45 A apart NBONDS: found 587472 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-1171-TIP3-H1 " and "WAT1-1184-TIP3-H2 " only 1.48 A apart NBONDS: found 589376 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=1123.499 E(kin)=8470.269 temperature=490.527 | | Etotal =-7346.770 grad(E)=35.559 E(BOND)=2647.961 E(ANGL)=2320.412 | | E(DIHE)=1256.997 E(IMPR)=188.388 E(VDW )=495.160 E(ELEC)=-14283.104 | | E(HARM)=0.000 E(CDIH)=4.833 E(NOE )=22.584 | ------------------------------------------------------------------------------- %atoms " -38 -GLU -OE2 " and "WAT1-995 -TIP3-H1 " only 1.49 A apart NBONDS: found 590936 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 592426 intra-atom interactions %atoms " -103 -GLN -OE1 " and "WAT1-1045-TIP3-H1 " only 1.45 A apart %atoms "WAT1-1049-TIP3-H2 " and "WAT1-1051-TIP3-OH2 " only 1.46 A apart NBONDS: found 593737 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-33 -TIP3-H2 " and "WAT1-57 -TIP3-H1 " only 1.48 A apart NBONDS: found 595270 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=1120.208 E(kin)=8691.416 temperature=503.334 | | Etotal =-7571.208 grad(E)=35.201 E(BOND)=2518.479 E(ANGL)=2324.773 | | E(DIHE)=1240.509 E(IMPR)=198.919 E(VDW )=561.314 E(ELEC)=-14439.139 | | E(HARM)=0.000 E(CDIH)=1.121 E(NOE )=22.817 | ------------------------------------------------------------------------------- %atoms " -30 -PRO -O " and "WAT1-799 -TIP3-H1 " only 1.48 A apart %atoms " -123 -ASP -HB1 " and "WAT1-129 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-33 -TIP3-H2 " and "WAT1-57 -TIP3-H1 " only 1.47 A apart NBONDS: found 596930 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -82 -GLU -OE1 " and "WAT1-436 -TIP3-H2 " only 1.47 A apart NBONDS: found 598828 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -94 -GLU -OE1 " and "WAT1-340 -TIP3-H1 " only 1.49 A apart %atoms " -126 -LEU -OT1 " and "WAT1-246 -TIP3-H1 " only 1.49 A apart NBONDS: found 600942 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=960.821 E(kin)=8643.897 temperature=500.582 | | Etotal =-7683.075 grad(E)=34.964 E(BOND)=2579.122 E(ANGL)=2280.044 | | E(DIHE)=1263.275 E(IMPR)=209.714 E(VDW )=620.362 E(ELEC)=-14667.375 | | E(HARM)=0.000 E(CDIH)=4.508 E(NOE )=27.275 | ------------------------------------------------------------------------------- %atoms " -29 -SER -O " and "WAT1-761 -TIP3-H2 " only 1.49 A apart %atoms " -94 -GLU -OE2 " and "WAT1-337 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-96 -TIP3-H1 " and "WAT1-97 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-96 -TIP3-H2 " and "WAT1-105 -TIP3-OH2 " only 1.50 A apart NBONDS: found 602868 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -43 -ALA -O " and "WAT1-1054-TIP3-H2 " only 1.43 A apart %atoms " -123 -ASP -O " and "WAT1-141 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-96 -TIP3-H1 " and "WAT1-97 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-813 -TIP3-H2 " and "WAT1-1255-TIP3-H2 " only 1.48 A apart %atoms "WAT1-860 -TIP3-H1 " and "WAT1-873 -TIP3-H2 " only 1.49 A apart NBONDS: found 604170 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms "WAT1-297 -TIP3-H2 " and "WAT1-303 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-813 -TIP3-H2 " and "WAT1-1255-TIP3-H2 " only 1.42 A apart %atoms "WAT1-886 -TIP3-H1 " and "WAT1-899 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-1083-TIP3-H1 " and "WAT1-1110-TIP3-OH2 " only 1.46 A apart NBONDS: found 606117 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=917.092 E(kin)=8550.201 temperature=495.156 | | Etotal =-7633.109 grad(E)=35.200 E(BOND)=2525.813 E(ANGL)=2343.224 | | E(DIHE)=1237.181 E(IMPR)=208.051 E(VDW )=570.141 E(ELEC)=-14547.154 | | E(HARM)=0.000 E(CDIH)=2.298 E(NOE )=27.337 | ------------------------------------------------------------------------------- %atoms " -15 -GLU -OE1 " and "WAT1-1170-TIP3-H1 " only 1.49 A apart %atoms "WAT1-94 -TIP3-H1 " and "WAT1-98 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-644 -TIP3-H2 " and "WAT1-645 -TIP3-H2 " only 1.33 A apart NBONDS: found 608006 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-94 -TIP3-H1 " and "WAT1-98 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-644 -TIP3-H2 " and "WAT1-645 -TIP3-H2 " only 1.49 A apart NBONDS: found 609563 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -69 -GLU -O " and "WAT1-597 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-1083-TIP3-H1 " and "WAT1-1086-TIP3-H2 " only 1.49 A apart NBONDS: found 611589 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=765.088 E(kin)=8745.628 temperature=506.473 | | Etotal =-7980.540 grad(E)=34.259 E(BOND)=2404.148 E(ANGL)=2306.036 | | E(DIHE)=1222.480 E(IMPR)=207.860 E(VDW )=517.190 E(ELEC)=-14672.554 | | E(HARM)=0.000 E(CDIH)=4.143 E(NOE )=30.157 | ------------------------------------------------------------------------------- NBONDS: found 613274 intra-atom interactions %atoms "WAT1-268 -TIP3-H2 " and "WAT1-748 -TIP3-H2 " only 1.39 A apart %atoms "WAT1-709 -TIP3-H1 " and "WAT1-896 -TIP3-H2 " only 1.47 A apart NBONDS: found 615432 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -36 -ASP -HB2 " and "WAT1-1065-TIP3-H2 " only 1.29 A apart %atoms " -126 -LEU -OT2 " and "WAT1-282 -TIP3-H2 " only 1.44 A apart NBONDS: found 617995 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=770.798 E(kin)=8674.179 temperature=502.336 | | Etotal =-7903.380 grad(E)=34.687 E(BOND)=2498.877 E(ANGL)=2304.069 | | E(DIHE)=1241.632 E(IMPR)=206.925 E(VDW )=562.961 E(ELEC)=-14740.956 | | E(HARM)=0.000 E(CDIH)=5.108 E(NOE )=18.003 | ------------------------------------------------------------------------------- %atoms " -36 -ASP -HB2 " and "WAT1-1065-TIP3-H2 " only 1.34 A apart %atoms " -44 -SER -OG " and "WAT1-1071-TIP3-H2 " only 1.41 A apart NBONDS: found 619595 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -56 -GLU -OE2 " and "WAT1-227 -TIP3-H2 " only 1.39 A apart NBONDS: found 621331 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-1044-TIP3-H1 " and "WAT1-1054-TIP3-OH2 " only 1.47 A apart NBONDS: found 623509 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -72 -SER -HB1 " and " -75 -GLU -HG1 " only 1.38 A apart %atoms "WAT1-555 -TIP3-H2 " and "WAT1-560 -TIP3-H2 " only 1.47 A apart NBONDS: found 625437 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=610.076 E(kin)=8638.843 temperature=500.289 | | Etotal =-8028.767 grad(E)=34.772 E(BOND)=2522.996 E(ANGL)=2267.923 | | E(DIHE)=1226.457 E(IMPR)=181.501 E(VDW )=479.186 E(ELEC)=-14751.459 | | E(HARM)=0.000 E(CDIH)=8.748 E(NOE )=35.882 | ------------------------------------------------------------------------------- %atoms " -43 -ALA -O " and "WAT1-1054-TIP3-H2 " only 1.43 A apart %atoms " -73 -GLU -OE2 " and "WAT1-1082-TIP3-H1 " only 1.50 A apart %atoms " -81 -ARG -HE " and " -81 -ARG -HH21" only 1.45 A apart %atoms "WAT1-335 -TIP3-H2 " and "WAT1-943 -TIP3-H2 " only 1.37 A apart %atoms "WAT1-374 -TIP3-H1 " and "WAT1-941 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-786 -TIP3-H1 " and "WAT1-807 -TIP3-H2 " only 1.47 A apart NBONDS: found 627352 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -123 -ASP -OD1 " and "WAT1-122 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-8 -TIP3-OH2 " and "WAT1-15 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-344 -TIP3-H2 " and "WAT1-369 -TIP3-OH2 " only 1.48 A apart NBONDS: found 629234 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -82 -GLU -HG1 " and " -85 -ARG -HH21" only 1.33 A apart %atoms " -94 -GLU -OE2 " and "WAT1-337 -TIP3-H2 " only 1.49 A apart NBONDS: found 631536 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=468.676 E(kin)=8618.754 temperature=499.126 | | Etotal =-8150.078 grad(E)=34.103 E(BOND)=2414.753 E(ANGL)=2360.450 | | E(DIHE)=1225.375 E(IMPR)=214.268 E(VDW )=522.087 E(ELEC)=-14919.734 | | E(HARM)=0.000 E(CDIH)=11.033 E(NOE )=21.692 | ------------------------------------------------------------------------------- %atoms " -65 -LYS -HA " and "WAT1-557 -TIP3-H2 " only 1.39 A apart %atoms " -82 -GLU -HG1 " and " -85 -ARG -HH21" only 1.19 A apart %atoms "WAT1-837 -TIP3-OH2 " and "WAT1-868 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-1168-TIP3-OH2 " and "WAT1-1179-TIP3-H2 " only 1.49 A apart NBONDS: found 633336 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -65 -LYS -HA " and "WAT1-557 -TIP3-H2 " only 1.45 A apart %atoms " -82 -GLU -HG1 " and " -85 -ARG -HH21" only 1.28 A apart %atoms "WAT1-41 -TIP3-H1 " and "WAT1-57 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-273 -TIP3-H2 " and "WAT1-767 -TIP3-H1 " only 1.47 A apart NBONDS: found 635442 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -82 -GLU -HG1 " and " -85 -ARG -HH21" only 1.15 A apart %atoms "WAT1-34 -TIP3-OH2 " and "WAT1-42 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-703 -TIP3-H1 " and "WAT1-896 -TIP3-H2 " only 1.48 A apart NBONDS: found 637564 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=454.930 E(kin)=8613.106 temperature=498.799 | | Etotal =-8158.176 grad(E)=34.260 E(BOND)=2432.487 E(ANGL)=2238.906 | | E(DIHE)=1238.835 E(IMPR)=218.908 E(VDW )=515.147 E(ELEC)=-14820.558 | | E(HARM)=0.000 E(CDIH)=4.844 E(NOE )=13.256 | ------------------------------------------------------------------------------- %atoms " -52 -CYS -HB1 " and " -63 -ILE -HG11" only 1.47 A apart %atoms " -73 -GLU -OE1 " and "WAT1-932 -TIP3-H1 " only 1.50 A apart %atoms " -82 -GLU -HG1 " and " -85 -ARG -HH21" only 1.13 A apart %atoms " -97 -ASP -OD2 " and "WAT1-373 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-463 -TIP3-H1 " and "WAT1-474 -TIP3-H2 " only 1.43 A apart NBONDS: found 639378 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -82 -GLU -HG1 " and " -85 -ARG -HH21" only 1.37 A apart %atoms "WAT1-696 -TIP3-H2 " and "WAT1-717 -TIP3-H1 " only 1.49 A apart NBONDS: found 641348 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -72 -SER -HG " and " -74 -SER -HN " only 1.31 A apart %atoms " -126 -LEU -OT2 " and "WAT1-254 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-696 -TIP3-H2 " and "WAT1-717 -TIP3-H1 " only 1.34 A apart %atoms "WAT1-1046-TIP3-H2 " and "WAT1-1065-TIP3-H1 " only 1.37 A apart NBONDS: found 643408 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=457.055 E(kin)=8660.131 temperature=501.522 | | Etotal =-8203.076 grad(E)=34.287 E(BOND)=2399.180 E(ANGL)=2345.157 | | E(DIHE)=1228.946 E(IMPR)=217.496 E(VDW )=455.898 E(ELEC)=-14879.392 | | E(HARM)=0.000 E(CDIH)=6.760 E(NOE )=22.878 | ------------------------------------------------------------------------------- %atoms "WAT1-353 -TIP3-H1 " and "WAT1-363 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-902 -TIP3-H2 " and "WAT1-913 -TIP3-H1 " only 1.30 A apart %atoms "WAT1-1222-TIP3-OH2 " and "WAT1-1252-TIP3-H2 " only 1.48 A apart NBONDS: found 645390 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms "WAT1-902 -TIP3-H2 " and "WAT1-913 -TIP3-H1 " only 1.46 A apart NBONDS: found 646939 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -27 -LEU -HD13" and " -44 -SER -HG " only 1.48 A apart %atoms "WAT1-204 -TIP3-H1 " and "WAT1-263 -TIP3-H2 " only 1.46 A apart NBONDS: found 648782 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -91 -LEU -O " and "WAT1-123 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-204 -TIP3-H1 " and "WAT1-263 -TIP3-H2 " only 1.46 A apart NBONDS: found 650199 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=364.935 E(kin)=8594.118 temperature=497.699 | | Etotal =-8229.184 grad(E)=34.512 E(BOND)=2407.564 E(ANGL)=2281.992 | | E(DIHE)=1226.773 E(IMPR)=202.302 E(VDW )=489.145 E(ELEC)=-14867.014 | | E(HARM)=0.000 E(CDIH)=3.077 E(NOE )=26.978 | ------------------------------------------------------------------------------- %atoms " -35 -SER -O " and "WAT1-999 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-1151-TIP3-H2 " and "WAT1-1161-TIP3-H1 " only 1.40 A apart NBONDS: found 652161 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-149 -TIP3-H2 " and "WAT1-200 -TIP3-H1 " only 1.46 A apart NBONDS: found 654008 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -30 -PRO -O " and "WAT1-799 -TIP3-H1 " only 1.45 A apart %atoms " -56 -GLU -HG1 " and "WAT1-545 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-90 -TIP3-OH2 " and "WAT1-92 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-101 -TIP3-H2 " and "WAT1-139 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-546 -TIP3-H2 " and "WAT1-1129-TIP3-H2 " only 1.48 A apart %atoms "WAT1-1194-TIP3-OH2 " and "WAT1-1200-TIP3-H2 " only 1.49 A apart NBONDS: found 655948 intra-atom interactions NBONDS: found 6 nonbonded violations ----------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=317.498 E(kin)=8708.705 temperature=504.335 | | Etotal =-8391.207 grad(E)=33.907 E(BOND)=2408.949 E(ANGL)=2235.074 | | E(DIHE)=1223.722 E(IMPR)=218.997 E(VDW )=495.830 E(ELEC)=-14999.194 | | E(HARM)=0.000 E(CDIH)=1.729 E(NOE )=23.685 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -HG1 " and "WAT1-545 -TIP3-H1 " only 1.50 A apart %atoms " -102 -TYR -O " and "WAT1-1080-TIP3-H2 " only 1.48 A apart %atoms " -107 -PHE -HD2 " and "WAT1-1003-TIP3-H1 " only 1.45 A apart %atoms "WAT1-942 -TIP3-H2 " and "WAT1-976 -TIP3-H1 " only 1.44 A apart NBONDS: found 657803 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -19 -THR -OG1 " and "WAT1-720 -TIP3-H2 " only 1.47 A apart %atoms " -38 -GLU -OE2 " and "WAT1-1003-TIP3-H2 " only 1.48 A apart %atoms " -95 -THR -O " and "WAT1-314 -TIP3-H1 " only 1.44 A apart %atoms " -124 -ILE -O " and "WAT1-183 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-130 -TIP3-H1 " and "WAT1-132 -TIP3-H2 " only 1.42 A apart NBONDS: found 659734 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -16 -GLN -OE1 " and "WAT1-490 -TIP3-H1 " only 1.40 A apart %atoms " -32 -LYS -HD2 " and "WAT1-1210-TIP3-H1 " only 1.46 A apart %atoms " -43 -ALA -O " and "WAT1-1054-TIP3-H2 " only 1.48 A apart NBONDS: found 661312 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=326.732 E(kin)=8575.591 temperature=496.626 | | Etotal =-8248.859 grad(E)=34.422 E(BOND)=2486.357 E(ANGL)=2245.213 | | E(DIHE)=1216.344 E(IMPR)=203.047 E(VDW )=482.126 E(ELEC)=-14910.442 | | E(HARM)=0.000 E(CDIH)=1.965 E(NOE )=26.532 | ------------------------------------------------------------------------------- %atoms " -11 -MET -HB1 " and "WAT1-692 -TIP3-H1 " only 1.42 A apart %atoms " -32 -LYS -HD2 " and "WAT1-1210-TIP3-H1 " only 1.44 A apart %atoms "WAT1-366 -TIP3-H1 " and "WAT1-375 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-411 -TIP3-H1 " and "WAT1-412 -TIP3-OH2 " only 1.49 A apart NBONDS: found 663100 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -11 -MET -HB1 " and "WAT1-692 -TIP3-H1 " only 1.33 A apart %atoms " -11 -MET -HE1 " and "WAT1-723 -TIP3-H1 " only 1.43 A apart %atoms " -38 -GLU -HB2 " and "WAT1-1014-TIP3-H1 " only 1.50 A apart %atoms " -105 -GLN -O " and "WAT1-902 -TIP3-H1 " only 1.39 A apart %atoms "WAT1-23 -TIP3-H2 " and "WAT1-64 -TIP3-OH2 " only 1.44 A apart %atoms "WAT1-412 -TIP3-H2 " and "WAT1-429 -TIP3-H2 " only 1.40 A apart NBONDS: found 664872 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -11 -MET -HB1 " and "WAT1-692 -TIP3-H1 " only 1.35 A apart %atoms " -11 -MET -HE1 " and "WAT1-723 -TIP3-H1 " only 1.41 A apart %atoms " -29 -SER -O " and "WAT1-1089-TIP3-H1 " only 1.49 A apart %atoms " -62 -THR -OG1 " and "WAT1-177 -TIP3-H2 " only 1.44 A apart NBONDS: found 666469 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -15 -GLU -O " and "WAT1-720 -TIP3-H1 " only 1.50 A apart %atoms " -29 -SER -O " and "WAT1-1089-TIP3-H1 " only 1.49 A apart %atoms " -62 -THR -OG1 " and "WAT1-177 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-234 -TIP3-H1 " and "WAT1-659 -TIP3-H1 " only 1.50 A apart NBONDS: found 668031 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=366.925 E(kin)=8693.582 temperature=503.459 | | Etotal =-8326.657 grad(E)=34.481 E(BOND)=2505.322 E(ANGL)=2255.006 | | E(DIHE)=1210.839 E(IMPR)=189.549 E(VDW )=398.902 E(ELEC)=-14905.513 | | E(HARM)=0.000 E(CDIH)=2.347 E(NOE )=16.891 | ------------------------------------------------------------------------------- %atoms "WAT1-161 -TIP3-H1 " and "WAT1-162 -TIP3-OH2 " only 1.49 A apart NBONDS: found 669740 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -92 -ARG -HE " and " -92 -ARG -HH21" only 1.41 A apart NBONDS: found 670855 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -77 -LEU -HD11" and "WAT1-941 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-721 -TIP3-H2 " and "WAT1-762 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1081-TIP3-H1 " and "WAT1-1082-TIP3-H1 " only 1.47 A apart NBONDS: found 672159 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=276.167 E(kin)=8600.793 temperature=498.086 | | Etotal =-8324.626 grad(E)=34.282 E(BOND)=2444.487 E(ANGL)=2291.117 | | E(DIHE)=1210.017 E(IMPR)=198.862 E(VDW )=383.980 E(ELEC)=-14886.019 | | E(HARM)=0.000 E(CDIH)=2.077 E(NOE )=30.854 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -HG1 " and "WAT1-545 -TIP3-H1 " only 1.45 A apart %atoms " -59 -LEU -HD11" and " -90 -SER -HG " only 1.33 A apart %atoms "WAT1-721 -TIP3-H2 " and "WAT1-762 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1081-TIP3-H1 " and "WAT1-1082-TIP3-H1 " only 1.43 A apart NBONDS: found 673564 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -56 -GLU -HG1 " and "WAT1-545 -TIP3-H1 " only 1.21 A apart %atoms " -59 -LEU -HD11" and " -90 -SER -HG " only 1.41 A apart %atoms " -69 -GLU -O " and "WAT1-597 -TIP3-H2 " only 1.49 A apart %atoms " -78 -SER -OG " and "WAT1-438 -TIP3-H2 " only 1.45 A apart %atoms " -106 -ASN -OD1 " and "WAT1-915 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-774 -TIP3-H1 " and "WAT1-1235-TIP3-H2 " only 1.46 A apart %atoms "WAT1-951 -TIP3-H1 " and "WAT1-955 -TIP3-OH2 " only 1.49 A apart NBONDS: found 675037 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -56 -GLU -HG1 " and "WAT1-545 -TIP3-H1 " only 1.44 A apart %atoms " -59 -LEU -HD11" and " -90 -SER -HG " only 1.35 A apart NBONDS: found 676370 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 1000 at 4.00000 ps --------------------- | E(kin)+E(total)=270.603 E(kin)=8673.642 temperature=502.305 | | Etotal =-8403.039 grad(E)=34.427 E(BOND)=2428.449 E(ANGL)=2296.790 | | E(DIHE)=1224.700 E(IMPR)=194.706 E(VDW )=422.174 E(ELEC)=-14996.635 | | E(HARM)=0.000 E(CDIH)=5.703 E(NOE )=21.075 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : -0.06699 0.02292 -0.03720 ang. mom. [amu A/ps] : 76515.34061-269640.61104-291827.24452 kin. ener. [Kcal/mol] : 4.42811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 9915 exclusions and 5057 interactions(1-4) %atoms " -59 -LEU -HD11" and " -90 -SER -HG " only 1.37 A apart %atoms " -69 -GLU -OE2 " and "WAT1-575 -TIP3-H2 " only 1.48 A apart NBONDS: found 676740 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1268.547 E(kin)=8640.675 temperature=500.395 | | Etotal =-7372.128 grad(E)=34.934 E(BOND)=2428.449 E(ANGL)=2617.997 | | E(DIHE)=1837.050 E(IMPR)=292.059 E(VDW )=422.174 E(ELEC)=-14996.635 | | E(HARM)=0.000 E(CDIH)=5.703 E(NOE )=21.075 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -HG1 " and "WAT1-545 -TIP3-H1 " only 1.46 A apart %atoms " -59 -LEU -HD11" and " -90 -SER -HG " only 1.43 A apart %atoms " -78 -SER -OG " and "WAT1-438 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-1196-TIP3-H2 " and "WAT1-1201-TIP3-H1 " only 1.48 A apart NBONDS: found 676438 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -7 -HIS -O " and "WAT1-700 -TIP3-H1 " only 1.44 A apart %atoms " -59 -LEU -HD21" and "WAT1-168 -TIP3-H1 " only 1.34 A apart %atoms " -77 -LEU -HD11" and "WAT1-941 -TIP3-H2 " only 1.48 A apart %atoms " -104 -GLY -O " and "WAT1-916 -TIP3-H1 " only 1.45 A apart NBONDS: found 676294 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -59 -LEU -HD11" and " -90 -SER -HG " only 1.49 A apart %atoms " -59 -LEU -HD21" and "WAT1-168 -TIP3-H1 " only 1.42 A apart %atoms " -77 -LEU -HD11" and "WAT1-941 -TIP3-H2 " only 1.33 A apart %atoms "WAT1-174 -TIP3-H2 " and "WAT1-199 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-325 -TIP3-H2 " and "WAT1-332 -TIP3-H1 " only 1.45 A apart NBONDS: found 675966 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1261.959 E(kin)=8595.895 temperature=497.802 | | Etotal =-7333.936 grad(E)=36.970 E(BOND)=2605.526 E(ANGL)=2459.974 | | E(DIHE)=1773.620 E(IMPR)=252.967 E(VDW )=413.399 E(ELEC)=-14870.567 | | E(HARM)=0.000 E(CDIH)=10.841 E(NOE )=20.303 | ------------------------------------------------------------------------------- %atoms " -29 -SER -O " and "WAT1-761 -TIP3-H2 " only 1.50 A apart %atoms " -77 -LEU -HD11" and "WAT1-941 -TIP3-H2 " only 1.39 A apart %atoms "WAT1-605 -TIP3-H1 " and "WAT1-653 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-722 -TIP3-OH2 " and "WAT1-780 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-1222-TIP3-H2 " and "WAT1-1235-TIP3-H1 " only 1.50 A apart NBONDS: found 675664 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -33 -THR -OG1 " and "WAT1-1223-TIP3-H1 " only 1.44 A apart %atoms " -77 -LEU -HD11" and "WAT1-941 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-97 -TIP3-OH2 " and "WAT1-129 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-605 -TIP3-H1 " and "WAT1-653 -TIP3-H2 " only 1.42 A apart NBONDS: found 675475 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -33 -THR -OG1 " and "WAT1-1223-TIP3-H1 " only 1.49 A apart %atoms " -66 -VAL -HG12" and "WAT1-553 -TIP3-H1 " only 1.42 A apart %atoms " -94 -GLU -HG1 " and "WAT1-468 -TIP3-H2 " only 1.47 A apart NBONDS: found 675064 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=1107.621 E(kin)=8675.548 temperature=502.415 | | Etotal =-7567.928 grad(E)=34.027 E(BOND)=2645.337 E(ANGL)=2235.208 | | E(DIHE)=1766.715 E(IMPR)=240.284 E(VDW )=299.149 E(ELEC)=-14777.109 | | E(HARM)=0.000 E(CDIH)=2.667 E(NOE )=19.823 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.00554 -0.02667 0.02369 ang. mom. [amu A/ps] :-514295.04050 201313.54806 132046.81296 kin. ener. [Kcal/mol] : 0.90217 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=1005.797 E(kin)=8127.869 temperature=470.698 | | Etotal =-7122.073 grad(E)=34.594 E(BOND)=2645.337 E(ANGL)=2560.921 | | E(DIHE)=1766.715 E(IMPR)=360.425 E(VDW )=299.149 E(ELEC)=-14777.109 | | E(HARM)=0.000 E(CDIH)=2.667 E(NOE )=19.823 | ------------------------------------------------------------------------------- %atoms " -33 -THR -OG1 " and "WAT1-1223-TIP3-H1 " only 1.44 A apart %atoms " -60 -PRO -HB1 " and "WAT1-212 -TIP3-H1 " only 1.37 A apart %atoms " -94 -GLU -HG1 " and "WAT1-468 -TIP3-H2 " only 1.27 A apart %atoms "WAT1-12 -TIP3-H2 " and "WAT1-18 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-550 -TIP3-OH2 " and "WAT1-592 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-714 -TIP3-H2 " and "WAT1-721 -TIP3-H1 " only 1.49 A apart NBONDS: found 675452 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -60 -PRO -HB1 " and "WAT1-212 -TIP3-H1 " only 1.38 A apart %atoms " -66 -VAL -HG12" and "WAT1-553 -TIP3-H1 " only 1.47 A apart %atoms " -94 -GLU -HG1 " and "WAT1-468 -TIP3-H2 " only 1.33 A apart %atoms "WAT1-12 -TIP3-H2 " and "WAT1-18 -TIP3-H1 " only 1.48 A apart NBONDS: found 675851 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -60 -PRO -HB1 " and "WAT1-212 -TIP3-H1 " only 1.49 A apart %atoms " -66 -VAL -HG12" and "WAT1-553 -TIP3-H1 " only 1.40 A apart %atoms " -94 -GLU -HG1 " and "WAT1-468 -TIP3-H2 " only 1.29 A apart NBONDS: found 676089 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=683.130 E(kin)=8237.016 temperature=477.019 | | Etotal =-7553.887 grad(E)=35.157 E(BOND)=2511.792 E(ANGL)=2295.919 | | E(DIHE)=1755.343 E(IMPR)=290.691 E(VDW )=414.988 E(ELEC)=-14848.658 | | E(HARM)=0.000 E(CDIH)=4.205 E(NOE )=21.834 | ------------------------------------------------------------------------------- %atoms " -94 -GLU -HG1 " and "WAT1-468 -TIP3-H2 " only 1.30 A apart %atoms " -106 -ASN -OD1 " and "WAT1-915 -TIP3-H2 " only 1.45 A apart NBONDS: found 676355 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -7 -HIS -HE1 " and "WAT1-640 -TIP3-H2 " only 1.44 A apart %atoms " -94 -GLU -HG1 " and "WAT1-468 -TIP3-H2 " only 1.32 A apart %atoms " -124 -ILE -HG22" and "WAT1-171 -TIP3-H2 " only 1.35 A apart %atoms " -126 -LEU -HB2 " and "WAT1-249 -TIP3-H1 " only 1.49 A apart NBONDS: found 676473 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -7 -HIS -HE1 " and "WAT1-640 -TIP3-H2 " only 1.48 A apart %atoms " -64 -GLU -OE2 " and "WAT1-54 -TIP3-H2 " only 1.46 A apart %atoms " -69 -GLU -O " and "WAT1-597 -TIP3-H2 " only 1.49 A apart %atoms " -94 -GLU -HB1 " and "WAT1-321 -TIP3-H2 " only 1.47 A apart %atoms " -94 -GLU -HG1 " and "WAT1-468 -TIP3-H2 " only 1.43 A apart %atoms " -124 -ILE -HG22" and "WAT1-171 -TIP3-H2 " only 1.49 A apart NBONDS: found 676441 intra-atom interactions NBONDS: found 6 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=290.573 E(kin)=8273.170 temperature=479.113 | | Etotal =-7982.597 grad(E)=33.502 E(BOND)=2647.889 E(ANGL)=2049.076 | | E(DIHE)=1765.750 E(IMPR)=263.873 E(VDW )=243.411 E(ELEC)=-14972.450 | | E(HARM)=0.000 E(CDIH)=3.166 E(NOE )=16.688 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.03508 -0.01761 0.03006 ang. mom. [amu A/ps] :-176827.81999-279879.16047-522253.50720 kin. ener. [Kcal/mol] : 1.69201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=162.513 E(kin)=7707.323 temperature=446.343 | | Etotal =-7544.809 grad(E)=34.189 E(BOND)=2647.889 E(ANGL)=2354.927 | | E(DIHE)=1765.750 E(IMPR)=395.809 E(VDW )=243.411 E(ELEC)=-14972.450 | | E(HARM)=0.000 E(CDIH)=3.166 E(NOE )=16.688 | ------------------------------------------------------------------------------- %atoms "WAT1-172 -TIP3-H2 " and "WAT1-197 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-480 -TIP3-H2 " and "WAT1-1004-TIP3-OH2 " only 1.47 A apart NBONDS: found 677221 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -59 -LEU -HD11" and " -90 -SER -HG " only 1.42 A apart NBONDS: found 677699 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-301.415 E(kin)=7769.497 temperature=449.944 | | Etotal =-8070.912 grad(E)=35.074 E(BOND)=2470.735 E(ANGL)=2095.252 | | E(DIHE)=1749.820 E(IMPR)=314.437 E(VDW )=354.354 E(ELEC)=-15072.206 | | E(HARM)=0.000 E(CDIH)=1.335 E(NOE )=15.362 | ------------------------------------------------------------------------------- %atoms " -95 -THR -HG22" and "WAT1-398 -TIP3-H2 " only 1.48 A apart NBONDS: found 677994 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -95 -THR -HG22" and "WAT1-398 -TIP3-H2 " only 1.47 A apart NBONDS: found 678480 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -88 -GLY -O " and "WAT1-35 -TIP3-H2 " only 1.49 A apart %atoms " -105 -GLN -OE1 " and "WAT1-958 -TIP3-H2 " only 1.45 A apart NBONDS: found 678821 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-532.320 E(kin)=7850.974 temperature=454.662 | | Etotal =-8383.294 grad(E)=33.619 E(BOND)=2623.294 E(ANGL)=1928.891 | | E(DIHE)=1751.948 E(IMPR)=311.697 E(VDW )=342.159 E(ELEC)=-15358.920 | | E(HARM)=0.000 E(CDIH)=1.958 E(NOE )=15.678 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : -0.00893 0.00617 -0.02949 ang. mom. [amu A/ps] : 285730.19568-376969.47716-224570.01370 kin. ener. [Kcal/mol] : 0.68350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-702.357 E(kin)=7239.519 temperature=419.252 | | Etotal =-7941.876 grad(E)=34.395 E(BOND)=2623.294 E(ANGL)=2214.461 | | E(DIHE)=1751.948 E(IMPR)=467.546 E(VDW )=342.159 E(ELEC)=-15358.920 | | E(HARM)=0.000 E(CDIH)=1.958 E(NOE )=15.678 | ------------------------------------------------------------------------------- %atoms "WAT1-293 -TIP3-H1 " and "WAT1-875 -TIP3-H1 " only 1.46 A apart NBONDS: found 679287 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -95 -THR -HG22" and "WAT1-398 -TIP3-H2 " only 1.35 A apart %atoms " -125 -GLY -O " and "WAT1-200 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-293 -TIP3-H1 " and "WAT1-875 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-552 -TIP3-H2 " and "WAT1-592 -TIP3-H1 " only 1.38 A apart NBONDS: found 679740 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -95 -THR -HG22" and "WAT1-398 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-614 -TIP3-H2 " and "WAT1-620 -TIP3-H1 " only 1.49 A apart NBONDS: found 680146 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1213.719 E(kin)=7364.711 temperature=426.502 | | Etotal =-8578.430 grad(E)=34.922 E(BOND)=2445.640 E(ANGL)=1995.174 | | E(DIHE)=1752.579 E(IMPR)=350.966 E(VDW )=403.942 E(ELEC)=-15548.581 | | E(HARM)=0.000 E(CDIH)=3.147 E(NOE )=18.703 | ------------------------------------------------------------------------------- %atoms " -12 -ASN -OD1 " and "WAT1-1031-TIP3-H1 " only 1.40 A apart NBONDS: found 680678 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -36 -ASP -HB1 " and "WAT1-1066-TIP3-H1 " only 1.45 A apart %atoms " -59 -LEU -HD21" and "WAT1-168 -TIP3-H1 " only 1.33 A apart NBONDS: found 681221 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1370.317 E(kin)=7386.152 temperature=427.744 | | Etotal =-8756.469 grad(E)=32.617 E(BOND)=2521.587 E(ANGL)=1837.655 | | E(DIHE)=1753.544 E(IMPR)=329.732 E(VDW )=402.840 E(ELEC)=-15611.288 | | E(HARM)=0.000 E(CDIH)=0.524 E(NOE )=8.937 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : -0.02707 -0.02886 0.02655 ang. mom. [amu A/ps] :-581912.63804 -14734.64168 90457.90453 kin. ener. [Kcal/mol] : 1.57177 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-1288.071 E(kin)=7023.176 temperature=406.723 | | Etotal =-8311.247 grad(E)=33.633 E(BOND)=2521.587 E(ANGL)=2118.011 | | E(DIHE)=1753.544 E(IMPR)=494.598 E(VDW )=402.840 E(ELEC)=-15611.288 | | E(HARM)=0.000 E(CDIH)=0.524 E(NOE )=8.937 | ------------------------------------------------------------------------------- %atoms " -36 -ASP -HB1 " and "WAT1-1066-TIP3-H1 " only 1.40 A apart %atoms " -59 -LEU -HD21" and "WAT1-168 -TIP3-H1 " only 1.33 A apart %atoms " -83 -PHE -HZ " and " -117 -LEU -HD21" only 1.49 A apart %atoms " -111 -LEU -HD21" and "WAT1-1003-TIP3-H1 " only 1.38 A apart %atoms "WAT1-708 -TIP3-H2 " and "WAT1-740 -TIP3-H2 " only 1.47 A apart NBONDS: found 681588 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -36 -ASP -HB1 " and "WAT1-1066-TIP3-H1 " only 1.45 A apart %atoms " -59 -LEU -HD21" and "WAT1-168 -TIP3-H1 " only 1.47 A apart %atoms " -111 -LEU -HD21" and "WAT1-1003-TIP3-H1 " only 1.40 A apart NBONDS: found 681417 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1970.799 E(kin)=6782.747 temperature=392.800 | | Etotal =-8753.546 grad(E)=34.181 E(BOND)=2329.982 E(ANGL)=1924.504 | | E(DIHE)=1759.103 E(IMPR)=345.925 E(VDW )=485.100 E(ELEC)=-15613.029 | | E(HARM)=0.000 E(CDIH)=0.157 E(NOE )=14.712 | ------------------------------------------------------------------------------- %atoms " -77 -LEU -HD13" and "WAT1-404 -TIP3-H2 " only 1.45 A apart NBONDS: found 681525 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 681958 intra-atom interactions %atoms " -81 -ARG -HH21" and "WAT1-348 -TIP3-H2 " only 1.46 A apart NBONDS: found 682163 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2255.028 E(kin)=7030.321 temperature=407.137 | | Etotal =-9285.349 grad(E)=31.888 E(BOND)=2370.043 E(ANGL)=1681.233 | | E(DIHE)=1758.064 E(IMPR)=361.888 E(VDW )=412.814 E(ELEC)=-15881.160 | | E(HARM)=0.000 E(CDIH)=2.553 E(NOE )=9.216 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.00130 0.02557 -0.01319 ang. mom. [amu A/ps] : -47074.48681-375130.66864-334197.80979 kin. ener. [Kcal/mol] : 0.57431 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-2360.596 E(kin)=6490.203 temperature=375.858 | | Etotal =-8850.799 grad(E)=33.050 E(BOND)=2370.043 E(ANGL)=1934.840 | | E(DIHE)=1758.064 E(IMPR)=542.831 E(VDW )=412.814 E(ELEC)=-15881.160 | | E(HARM)=0.000 E(CDIH)=2.553 E(NOE )=9.216 | ------------------------------------------------------------------------------- %atoms " -102 -TYR -O " and "WAT1-1080-TIP3-H2 " only 1.43 A apart NBONDS: found 682258 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -28 -GLU -HB2 " and "WAT1-756 -TIP3-H1 " only 1.49 A apart %atoms " -56 -GLU -OE2 " and "WAT1-212 -TIP3-H2 " only 1.50 A apart NBONDS: found 682337 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2846.816 E(kin)=6328.290 temperature=366.481 | | Etotal =-9175.106 grad(E)=34.143 E(BOND)=2291.181 E(ANGL)=1833.710 | | E(DIHE)=1759.525 E(IMPR)=390.315 E(VDW )=438.646 E(ELEC)=-15899.326 | | E(HARM)=0.000 E(CDIH)=0.044 E(NOE )=10.800 | ------------------------------------------------------------------------------- %atoms " -38 -GLU -OE2 " and "WAT1-1003-TIP3-H2 " only 1.48 A apart %atoms " -62 -THR -OG1 " and "WAT1-177 -TIP3-H2 " only 1.47 A apart %atoms " -91 -LEU -HD22" and "WAT1-112 -TIP3-H2 " only 1.31 A apart NBONDS: found 682715 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -44 -SER -O " and "WAT1-522 -TIP3-H2 " only 1.49 A apart NBONDS: found 683040 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-116 -TIP3-H1 " and "WAT1-183 -TIP3-H1 " only 1.50 A apart NBONDS: found 683245 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3044.276 E(kin)=6575.912 temperature=380.822 | | Etotal =-9620.188 grad(E)=31.490 E(BOND)=2341.742 E(ANGL)=1579.075 | | E(DIHE)=1750.226 E(IMPR)=356.281 E(VDW )=464.012 E(ELEC)=-16124.308 | | E(HARM)=0.000 E(CDIH)=2.807 E(NOE )=9.978 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.00958 0.01107 0.03931 ang. mom. [amu A/ps] :-236176.58428 164839.30449 664001.35993 kin. ener. [Kcal/mol] : 1.21825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-3128.906 E(kin)=6072.359 temperature=351.660 | | Etotal =-9201.264 grad(E)=32.838 E(BOND)=2341.742 E(ANGL)=1819.857 | | E(DIHE)=1750.226 E(IMPR)=534.421 E(VDW )=464.012 E(ELEC)=-16124.308 | | E(HARM)=0.000 E(CDIH)=2.807 E(NOE )=9.978 | ------------------------------------------------------------------------------- %atoms " -23 -THR -O " and "WAT1-750 -TIP3-H2 " only 1.48 A apart %atoms " -78 -SER -OG " and "WAT1-438 -TIP3-H2 " only 1.49 A apart %atoms " -95 -THR -O " and "WAT1-314 -TIP3-H1 " only 1.47 A apart NBONDS: found 683193 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -71 -ARG -O " and "WAT1-1130-TIP3-H1 " only 1.49 A apart NBONDS: found 683019 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3753.048 E(kin)=6006.355 temperature=347.838 | | Etotal =-9759.403 grad(E)=33.022 E(BOND)=2183.133 E(ANGL)=1672.359 | | E(DIHE)=1756.226 E(IMPR)=348.105 E(VDW )=504.184 E(ELEC)=-16240.730 | | E(HARM)=0.000 E(CDIH)=1.029 E(NOE )=16.290 | ------------------------------------------------------------------------------- %atoms " -69 -GLU -O " and "WAT1-597 -TIP3-H2 " only 1.49 A apart %atoms " -126 -LEU -OT1 " and "WAT1-274 -TIP3-H2 " only 1.50 A apart NBONDS: found 683185 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -70 -PRO -O " and "WAT1-590 -TIP3-H1 " only 1.49 A apart NBONDS: found 683644 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3976.889 E(kin)=6063.861 temperature=351.168 | | Etotal =-10040.750 grad(E)=30.844 E(BOND)=2161.969 E(ANGL)=1502.779 | | E(DIHE)=1770.915 E(IMPR)=329.597 E(VDW )=528.057 E(ELEC)=-16345.883 | | E(HARM)=0.000 E(CDIH)=1.409 E(NOE )=10.406 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : -0.01920 0.02734 0.00933 ang. mom. [amu A/ps] : 102675.64583 194015.00056 -59768.98591 kin. ener. [Kcal/mol] : 0.83291 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-4142.049 E(kin)=5532.812 temperature=320.414 | | Etotal =-9674.861 grad(E)=32.359 E(BOND)=2161.969 E(ANGL)=1727.740 | | E(DIHE)=1770.915 E(IMPR)=470.525 E(VDW )=528.057 E(ELEC)=-16345.883 | | E(HARM)=0.000 E(CDIH)=1.409 E(NOE )=10.406 | ------------------------------------------------------------------------------- NBONDS: found 683829 intra-atom interactions NBONDS: found 683756 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4691.656 E(kin)=5604.490 temperature=324.565 | | Etotal =-10296.146 grad(E)=31.943 E(BOND)=2051.046 E(ANGL)=1558.006 | | E(DIHE)=1774.923 E(IMPR)=308.760 E(VDW )=513.177 E(ELEC)=-16510.311 | | E(HARM)=0.000 E(CDIH)=0.144 E(NOE )=8.109 | ------------------------------------------------------------------------------- %atoms " -62 -THR -OG1 " and "WAT1-177 -TIP3-H2 " only 1.49 A apart %atoms " -64 -GLU -O " and "WAT1-230 -TIP3-H1 " only 1.50 A apart %atoms " -125 -GLY -O " and "WAT1-200 -TIP3-H2 " only 1.50 A apart NBONDS: found 683833 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 684360 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-4938.262 E(kin)=5681.970 temperature=329.052 | | Etotal =-10620.231 grad(E)=29.952 E(BOND)=2109.994 E(ANGL)=1348.134 | | E(DIHE)=1764.365 E(IMPR)=320.510 E(VDW )=610.422 E(ELEC)=-16792.401 | | E(HARM)=0.000 E(CDIH)=2.223 E(NOE )=16.522 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.01774 0.00718 0.02862 ang. mom. [amu A/ps] : 269650.41406 101498.92594-153024.08050 kin. ener. [Kcal/mol] : 0.82044 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-5038.521 E(kin)=5257.172 temperature=304.451 | | Etotal =-10295.692 grad(E)=31.798 E(BOND)=2109.994 E(ANGL)=1556.197 | | E(DIHE)=1764.365 E(IMPR)=436.987 E(VDW )=610.422 E(ELEC)=-16792.401 | | E(HARM)=0.000 E(CDIH)=2.223 E(NOE )=16.522 | ------------------------------------------------------------------------------- NBONDS: found 684776 intra-atom interactions %atoms " -62 -THR -OG1 " and "WAT1-177 -TIP3-H2 " only 1.45 A apart NBONDS: found 684994 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-5637.360 E(kin)=5204.573 temperature=301.405 | | Etotal =-10841.933 grad(E)=32.255 E(BOND)=1932.080 E(ANGL)=1478.936 | | E(DIHE)=1763.166 E(IMPR)=300.492 E(VDW )=567.896 E(ELEC)=-16896.976 | | E(HARM)=0.000 E(CDIH)=0.943 E(NOE )=11.529 | ------------------------------------------------------------------------------- %atoms " -105 -GLN -OE1 " and "WAT1-958 -TIP3-H2 " only 1.46 A apart NBONDS: found 685166 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-995 -TIP3-OH2 " and "WAT1-1018-TIP3-H2 " only 1.49 A apart NBONDS: found 685800 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -6 -HIS -O " and "WAT1-713 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-1014-TIP3-H1 " and "WAT1-1016-TIP3-H2 " only 1.50 A apart NBONDS: found 686619 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5926.239 E(kin)=5238.593 temperature=303.375 | | Etotal =-11164.831 grad(E)=29.984 E(BOND)=1940.333 E(ANGL)=1268.325 | | E(DIHE)=1753.756 E(IMPR)=327.523 E(VDW )=731.760 E(ELEC)=-17197.766 | | E(HARM)=0.000 E(CDIH)=1.328 E(NOE )=9.909 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.00820 0.00491 -0.03291 ang. mom. [amu A/ps] : -18393.14647 5929.54915 219617.18287 kin. ener. [Kcal/mol] : 0.81319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-6150.124 E(kin)=4712.048 temperature=272.882 | | Etotal =-10862.172 grad(E)=32.324 E(BOND)=1940.333 E(ANGL)=1462.762 | | E(DIHE)=1753.756 E(IMPR)=435.746 E(VDW )=731.760 E(ELEC)=-17197.766 | | E(HARM)=0.000 E(CDIH)=1.328 E(NOE )=9.909 | ------------------------------------------------------------------------------- %atoms " -63 -ILE -O " and "WAT1-564 -TIP3-H2 " only 1.49 A apart %atoms " -105 -GLN -O " and "WAT1-1059-TIP3-H2 " only 1.46 A apart NBONDS: found 686719 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -62 -THR -OG1 " and "WAT1-177 -TIP3-H2 " only 1.50 A apart NBONDS: found 686829 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6686.194 E(kin)=4777.271 temperature=276.659 | | Etotal =-11463.466 grad(E)=31.624 E(BOND)=1806.840 E(ANGL)=1290.738 | | E(DIHE)=1758.712 E(IMPR)=285.661 E(VDW )=650.163 E(ELEC)=-17265.016 | | E(HARM)=0.000 E(CDIH)=0.138 E(NOE )=9.298 | ------------------------------------------------------------------------------- NBONDS: found 686888 intra-atom interactions %atoms " -47 -ASP -HB2 " and "WAT1-522 -TIP3-H1 " only 1.49 A apart NBONDS: found 687027 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6873.878 E(kin)=4858.563 temperature=281.367 | | Etotal =-11732.441 grad(E)=30.102 E(BOND)=1855.691 E(ANGL)=1178.789 | | E(DIHE)=1737.931 E(IMPR)=270.325 E(VDW )=793.572 E(ELEC)=-17581.005 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=11.132 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.00171 -0.03470 0.03025 ang. mom. [amu A/ps] : 19290.16953 146301.35196 128695.54365 kin. ener. [Kcal/mol] : 1.46933 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-7127.264 E(kin)=4331.490 temperature=250.844 | | Etotal =-11458.754 grad(E)=32.815 E(BOND)=1855.691 E(ANGL)=1361.920 | | E(DIHE)=1737.931 E(IMPR)=360.881 E(VDW )=793.572 E(ELEC)=-17581.005 | | E(HARM)=0.000 E(CDIH)=1.124 E(NOE )=11.132 | ------------------------------------------------------------------------------- %atoms " -47 -ASP -HB2 " and "WAT1-522 -TIP3-H1 " only 1.44 A apart NBONDS: found 687487 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 687731 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7660.147 E(kin)=4311.337 temperature=249.676 | | Etotal =-11971.483 grad(E)=32.039 E(BOND)=1705.160 E(ANGL)=1238.495 | | E(DIHE)=1755.067 E(IMPR)=274.616 E(VDW )=805.433 E(ELEC)=-17757.682 | | E(HARM)=0.000 E(CDIH)=0.494 E(NOE )=6.933 | ------------------------------------------------------------------------------- %atoms " -63 -ILE -O " and "WAT1-564 -TIP3-H2 " only 1.42 A apart NBONDS: found 688294 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -6 -HIS -O " and "WAT1-713 -TIP3-H2 " only 1.50 A apart NBONDS: found 689062 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7849.602 E(kin)=4395.071 temperature=254.526 | | Etotal =-12244.673 grad(E)=30.179 E(BOND)=1742.951 E(ANGL)=1093.860 | | E(DIHE)=1741.755 E(IMPR)=247.821 E(VDW )=845.075 E(ELEC)=-17926.336 | | E(HARM)=0.000 E(CDIH)=1.592 E(NOE )=8.608 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.00804 -0.00651 0.00817 ang. mom. [amu A/ps] :-209620.19664 -27219.14412 34685.94373 kin. ener. [Kcal/mol] : 0.12038 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-8208.234 E(kin)=3844.506 temperature=222.642 | | Etotal =-12052.740 grad(E)=32.568 E(BOND)=1742.951 E(ANGL)=1259.287 | | E(DIHE)=1741.755 E(IMPR)=274.327 E(VDW )=845.075 E(ELEC)=-17926.336 | | E(HARM)=0.000 E(CDIH)=1.592 E(NOE )=8.608 | ------------------------------------------------------------------------------- %atoms " -69 -GLU -O " and "WAT1-597 -TIP3-H2 " only 1.48 A apart NBONDS: found 689403 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -62 -THR -OG1 " and "WAT1-177 -TIP3-H2 " only 1.49 A apart NBONDS: found 689912 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8638.661 E(kin)=3884.950 temperature=224.984 | | Etotal =-12523.611 grad(E)=31.507 E(BOND)=1620.247 E(ANGL)=1150.035 | | E(DIHE)=1745.233 E(IMPR)=239.750 E(VDW )=755.801 E(ELEC)=-18039.927 | | E(HARM)=0.000 E(CDIH)=0.684 E(NOE )=4.566 | ------------------------------------------------------------------------------- %atoms " -67 -TYR -OH " and "WAT1-433 -TIP3-H2 " only 1.50 A apart NBONDS: found 690499 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 691444 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-8864.788 E(kin)=3940.010 temperature=228.172 | | Etotal =-12804.797 grad(E)=29.754 E(BOND)=1601.099 E(ANGL)=1007.800 | | E(DIHE)=1734.441 E(IMPR)=264.593 E(VDW )=873.775 E(ELEC)=-18298.599 | | E(HARM)=0.000 E(CDIH)=1.375 E(NOE )=10.718 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.00976 -0.00424 0.00556 ang. mom. [amu A/ps] : 184114.73384 45144.15575 241381.72954 kin. ener. [Kcal/mol] : 0.09974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-9258.785 E(kin)=3451.091 temperature=199.858 | | Etotal =-12709.876 grad(E)=31.030 E(BOND)=1601.099 E(ANGL)=1102.720 | | E(DIHE)=1734.441 E(IMPR)=264.593 E(VDW )=873.775 E(ELEC)=-18298.599 | | E(HARM)=0.000 E(CDIH)=1.375 E(NOE )=10.718 | ------------------------------------------------------------------------------- %atoms " -19 -THR -OG1 " and "WAT1-720 -TIP3-H2 " only 1.48 A apart NBONDS: found 691405 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -26 -VAL -O " and "WAT1-568 -TIP3-H1 " only 1.47 A apart NBONDS: found 691718 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9636.440 E(kin)=3457.524 temperature=200.231 | | Etotal =-13093.965 grad(E)=30.682 E(BOND)=1484.209 E(ANGL)=1044.381 | | E(DIHE)=1737.759 E(IMPR)=234.211 E(VDW )=809.790 E(ELEC)=-18414.271 | | E(HARM)=0.000 E(CDIH)=0.125 E(NOE )=9.833 | ------------------------------------------------------------------------------- %atoms " -118 -ASN -OD1 " and "WAT1-687 -TIP3-H1 " only 1.49 A apart NBONDS: found 692169 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -66 -VAL -O " and "WAT1-528 -TIP3-H2 " only 1.48 A apart NBONDS: found 693216 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-9819.942 E(kin)=3444.351 temperature=199.468 | | Etotal =-13264.293 grad(E)=29.877 E(BOND)=1552.431 E(ANGL)=954.032 | | E(DIHE)=1722.733 E(IMPR)=218.199 E(VDW )=901.089 E(ELEC)=-18623.649 | | E(HARM)=0.000 E(CDIH)=0.353 E(NOE )=10.520 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : -0.01414 0.01931 0.00326 ang. mom. [amu A/ps] : 60723.39318-252553.68502-214774.00621 kin. ener. [Kcal/mol] : 0.40403 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-10228.233 E(kin)=3036.060 temperature=175.823 | | Etotal =-13264.293 grad(E)=29.877 E(BOND)=1552.431 E(ANGL)=954.032 | | E(DIHE)=1722.733 E(IMPR)=218.199 E(VDW )=901.089 E(ELEC)=-18623.649 | | E(HARM)=0.000 E(CDIH)=0.353 E(NOE )=10.520 | ------------------------------------------------------------------------------- %atoms " -23 -THR -OG1 " and "WAT1-804 -TIP3-H1 " only 1.49 A apart %atoms " -96 -PHE -O " and "WAT1-381 -TIP3-H2 " only 1.49 A apart NBONDS: found 693584 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10601.858 E(kin)=3081.544 temperature=178.457 | | Etotal =-13683.402 grad(E)=28.599 E(BOND)=1405.286 E(ANGL)=914.569 | | E(DIHE)=1725.291 E(IMPR)=195.312 E(VDW )=949.829 E(ELEC)=-18882.139 | | E(HARM)=0.000 E(CDIH)=0.284 E(NOE )=8.166 | ------------------------------------------------------------------------------- NBONDS: found 694126 intra-atom interactions %atoms " -95 -THR -O " and "WAT1-314 -TIP3-H1 " only 1.48 A apart NBONDS: found 694991 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10783.458 E(kin)=3021.586 temperature=174.985 | | Etotal =-13805.043 grad(E)=28.795 E(BOND)=1436.208 E(ANGL)=880.191 | | E(DIHE)=1721.095 E(IMPR)=194.240 E(VDW )=987.937 E(ELEC)=-19030.724 | | E(HARM)=0.000 E(CDIH)=0.759 E(NOE )=5.250 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.00814 -0.00875 0.01905 ang. mom. [amu A/ps] :-179872.35212 16692.34217 -74400.36501 kin. ener. [Kcal/mol] : 0.35021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-11232.419 E(kin)=2572.624 temperature=148.985 | | Etotal =-13805.043 grad(E)=28.795 E(BOND)=1436.208 E(ANGL)=880.191 | | E(DIHE)=1721.095 E(IMPR)=194.240 E(VDW )=987.937 E(ELEC)=-19030.724 | | E(HARM)=0.000 E(CDIH)=0.759 E(NOE )=5.250 | ------------------------------------------------------------------------------- NBONDS: found 695830 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11636.166 E(kin)=2606.968 temperature=150.974 | | Etotal =-14243.134 grad(E)=26.971 E(BOND)=1303.906 E(ANGL)=784.117 | | E(DIHE)=1716.894 E(IMPR)=182.989 E(VDW )=946.363 E(ELEC)=-19184.157 | | E(HARM)=0.000 E(CDIH)=0.022 E(NOE )=6.732 | ------------------------------------------------------------------------------- NBONDS: found 696519 intra-atom interactions %atoms " -69 -GLU -O " and "WAT1-597 -TIP3-H2 " only 1.50 A apart NBONDS: found 697844 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-11731.689 E(kin)=2606.374 temperature=150.939 | | Etotal =-14338.063 grad(E)=27.360 E(BOND)=1333.638 E(ANGL)=764.002 | | E(DIHE)=1710.485 E(IMPR)=176.065 E(VDW )=1070.054 E(ELEC)=-19402.268 | | E(HARM)=0.000 E(CDIH)=0.181 E(NOE )=9.778 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.01256 -0.00867 0.00659 ang. mom. [amu A/ps] :-125889.21271 124677.48811 -4083.44541 kin. ener. [Kcal/mol] : 0.19122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-12209.602 E(kin)=2128.462 temperature=123.263 | | Etotal =-14338.063 grad(E)=27.360 E(BOND)=1333.638 E(ANGL)=764.002 | | E(DIHE)=1710.485 E(IMPR)=176.065 E(VDW )=1070.054 E(ELEC)=-19402.268 | | E(HARM)=0.000 E(CDIH)=0.181 E(NOE )=9.778 | ------------------------------------------------------------------------------- NBONDS: found 698868 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12589.004 E(kin)=2189.221 temperature=126.781 | | Etotal =-14778.225 grad(E)=25.137 E(BOND)=1185.543 E(ANGL)=703.044 | | E(DIHE)=1712.501 E(IMPR)=155.365 E(VDW )=1035.948 E(ELEC)=-19578.345 | | E(HARM)=0.000 E(CDIH)=0.233 E(NOE )=7.487 | ------------------------------------------------------------------------------- NBONDS: found 699787 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12689.210 E(kin)=2173.100 temperature=125.848 | | Etotal =-14862.310 grad(E)=25.616 E(BOND)=1173.562 E(ANGL)=682.839 | | E(DIHE)=1707.158 E(IMPR)=160.888 E(VDW )=1163.380 E(ELEC)=-19754.773 | | E(HARM)=0.000 E(CDIH)=0.874 E(NOE )=3.763 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.01252 -0.00473 -0.00677 ang. mom. [amu A/ps] : 2748.51222-148123.97607-123463.07088 kin. ener. [Kcal/mol] : 0.15577 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-13159.419 E(kin)=1702.891 temperature=98.617 | | Etotal =-14862.310 grad(E)=25.616 E(BOND)=1173.562 E(ANGL)=682.839 | | E(DIHE)=1707.158 E(IMPR)=160.888 E(VDW )=1163.380 E(ELEC)=-19754.773 | | E(HARM)=0.000 E(CDIH)=0.874 E(NOE )=3.763 | ------------------------------------------------------------------------------- NBONDS: found 700829 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13537.093 E(kin)=1783.262 temperature=103.272 | | Etotal =-15320.355 grad(E)=22.675 E(BOND)=1105.005 E(ANGL)=583.698 | | E(DIHE)=1701.210 E(IMPR)=132.471 E(VDW )=1106.777 E(ELEC)=-19956.142 | | E(HARM)=0.000 E(CDIH)=0.060 E(NOE )=6.565 | ------------------------------------------------------------------------------- %atoms " -62 -THR -OG1 " and "WAT1-177 -TIP3-H2 " only 1.50 A apart NBONDS: found 701117 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 702108 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-13657.632 E(kin)=1715.727 temperature=99.360 | | Etotal =-15373.358 grad(E)=23.892 E(BOND)=1140.404 E(ANGL)=587.817 | | E(DIHE)=1702.290 E(IMPR)=138.087 E(VDW )=1220.261 E(ELEC)=-20168.692 | | E(HARM)=0.000 E(CDIH)=0.885 E(NOE )=5.589 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.02143 0.00076 -0.00892 ang. mom. [amu A/ps] : 105403.68529 -25927.28065-121012.73411 kin. ener. [Kcal/mol] : 0.37342 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-14073.582 E(kin)=1299.777 temperature=75.272 | | Etotal =-15373.358 grad(E)=23.892 E(BOND)=1140.404 E(ANGL)=587.817 | | E(DIHE)=1702.290 E(IMPR)=138.087 E(VDW )=1220.261 E(ELEC)=-20168.692 | | E(HARM)=0.000 E(CDIH)=0.885 E(NOE )=5.589 | ------------------------------------------------------------------------------- NBONDS: found 702745 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14521.224 E(kin)=1343.441 temperature=77.801 | | Etotal =-15864.666 grad(E)=20.122 E(BOND)=978.224 E(ANGL)=474.945 | | E(DIHE)=1694.772 E(IMPR)=120.346 E(VDW )=1168.057 E(ELEC)=-20307.063 | | E(HARM)=0.000 E(CDIH)=0.073 E(NOE )=5.981 | ------------------------------------------------------------------------------- NBONDS: found 704028 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14616.462 E(kin)=1289.792 temperature=74.694 | | Etotal =-15906.255 grad(E)=21.479 E(BOND)=967.143 E(ANGL)=493.706 | | E(DIHE)=1697.931 E(IMPR)=114.617 E(VDW )=1275.888 E(ELEC)=-20461.643 | | E(HARM)=0.000 E(CDIH)=0.396 E(NOE )=5.709 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : -0.01255 0.01637 -0.00461 ang. mom. [amu A/ps] : 163189.24421 108633.01121 68938.79716 kin. ener. [Kcal/mol] : 0.30934 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-15035.840 E(kin)=870.415 temperature=50.407 | | Etotal =-15906.255 grad(E)=21.479 E(BOND)=967.143 E(ANGL)=493.706 | | E(DIHE)=1697.931 E(IMPR)=114.617 E(VDW )=1275.888 E(ELEC)=-20461.643 | | E(HARM)=0.000 E(CDIH)=0.396 E(NOE )=5.709 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15457.405 E(kin)=912.193 temperature=52.827 | | Etotal =-16369.597 grad(E)=17.152 E(BOND)=864.525 E(ANGL)=379.500 | | E(DIHE)=1689.956 E(IMPR)=97.064 E(VDW )=1260.857 E(ELEC)=-20666.967 | | E(HARM)=0.000 E(CDIH)=0.034 E(NOE )=5.434 | ------------------------------------------------------------------------------- NBONDS: found 705767 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-15545.738 E(kin)=855.607 temperature=49.550 | | Etotal =-16401.344 grad(E)=18.568 E(BOND)=881.654 E(ANGL)=402.570 | | E(DIHE)=1691.156 E(IMPR)=95.550 E(VDW )=1364.035 E(ELEC)=-20841.487 | | E(HARM)=0.000 E(CDIH)=0.154 E(NOE )=5.023 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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 5793 SELRPN: 1980 atoms have been selected out of 5793 SELRPN: 1980 atoms have been selected out of 5793 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 SELRPN: 5793 atoms have been selected out of 5793 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 SELRPN: 126 atoms have been selected out of 5793 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5793 atoms have been selected out of 5793 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 velocity [A/ps] : 0.00206 0.00347 -0.00409 ang. mom. [amu A/ps] : 30444.80414 5633.69945 -36346.03724 kin. ener. [Kcal/mol] : 0.02284 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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)=-15974.773 E(kin)=426.571 temperature=24.703 | | Etotal =-16401.344 grad(E)=18.568 E(BOND)=881.654 E(ANGL)=402.570 | | E(DIHE)=1691.156 E(IMPR)=95.550 E(VDW )=1364.035 E(ELEC)=-20841.487 | | E(HARM)=0.000 E(CDIH)=0.154 E(NOE )=5.023 | ------------------------------------------------------------------------------- NBONDS: found 707512 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-16373.078 E(kin)=482.941 temperature=27.968 | | Etotal =-16856.019 grad(E)=12.917 E(BOND)=768.075 E(ANGL)=269.684 | | E(DIHE)=1685.690 E(IMPR)=78.347 E(VDW )=1345.071 E(ELEC)=-21007.504 | | E(HARM)=0.000 E(CDIH)=0.005 E(NOE )=4.614 | ------------------------------------------------------------------------------- -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-16462.310 E(kin)=428.293 temperature=24.803 | | Etotal =-16890.603 grad(E)=14.119 E(BOND)=752.424 E(ANGL)=286.982 | | E(DIHE)=1685.656 E(IMPR)=77.473 E(VDW )=1434.421 E(ELEC)=-21132.034 | | E(HARM)=0.000 E(CDIH)=0.103 E(NOE )=4.372 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.84155 -25.62878 21.76861 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= 17379 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16890.603 grad(E)=14.119 E(BOND)=752.424 E(ANGL)=286.982 | | E(DIHE)=1685.656 E(IMPR)=77.473 E(VDW )=1434.421 E(ELEC)=-21132.034 | | E(HARM)=0.000 E(CDIH)=0.103 E(NOE )=4.372 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16904.448 grad(E)=13.572 E(BOND)=747.406 E(ANGL)=279.964 | | E(DIHE)=1685.604 E(IMPR)=75.966 E(VDW )=1434.339 E(ELEC)=-21132.200 | | E(HARM)=0.000 E(CDIH)=0.102 E(NOE )=4.370 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-17004.322 grad(E)=9.014 E(BOND)=710.031 E(ANGL)=229.632 | | E(DIHE)=1685.185 E(IMPR)=66.406 E(VDW )=1433.663 E(ELEC)=-21133.690 | | E(HARM)=0.000 E(CDIH)=0.098 E(NOE )=4.354 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17071.987 grad(E)=6.735 E(BOND)=678.368 E(ANGL)=197.128 | | E(DIHE)=1684.663 E(IMPR)=66.963 E(VDW )=1432.736 E(ELEC)=-21136.281 | | E(HARM)=0.000 E(CDIH)=0.107 E(NOE )=4.328 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-17110.768 grad(E)=6.798 E(BOND)=654.601 E(ANGL)=185.776 | | E(DIHE)=1684.652 E(IMPR)=68.943 E(VDW )=1431.672 E(ELEC)=-21140.795 | | E(HARM)=0.000 E(CDIH)=0.074 E(NOE )=4.310 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17110.909 grad(E)=6.402 E(BOND)=655.588 E(ANGL)=186.034 | | E(DIHE)=1684.651 E(IMPR)=67.245 E(VDW )=1431.726 E(ELEC)=-21140.539 | | E(HARM)=0.000 E(CDIH)=0.076 E(NOE )=4.311 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17149.774 grad(E)=3.637 E(BOND)=636.753 E(ANGL)=180.695 | | E(DIHE)=1684.854 E(IMPR)=59.279 E(VDW )=1430.482 E(ELEC)=-21146.172 | | E(HARM)=0.000 E(CDIH)=0.044 E(NOE )=4.291 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17150.208 grad(E)=3.994 E(BOND)=635.952 E(ANGL)=181.261 | | E(DIHE)=1684.881 E(IMPR)=59.843 E(VDW )=1430.358 E(ELEC)=-21146.833 | | E(HARM)=0.000 E(CDIH)=0.041 E(NOE )=4.290 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-17169.026 grad(E)=3.085 E(BOND)=627.319 E(ANGL)=174.505 | | E(DIHE)=1684.902 E(IMPR)=58.904 E(VDW )=1429.766 E(ELEC)=-21148.740 | | E(HARM)=0.000 E(CDIH)=0.045 E(NOE )=4.272 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17170.080 grad(E)=3.826 E(BOND)=626.234 E(ANGL)=173.560 | | E(DIHE)=1684.917 E(IMPR)=60.591 E(VDW )=1429.614 E(ELEC)=-21149.311 | | E(HARM)=0.000 E(CDIH)=0.047 E(NOE )=4.267 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17173.431 grad(E)=5.683 E(BOND)=624.739 E(ANGL)=169.638 | | E(DIHE)=1684.805 E(IMPR)=64.722 E(VDW )=1429.024 E(ELEC)=-21150.666 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=4.238 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-17180.123 grad(E)=2.614 E(BOND)=623.760 E(ANGL)=170.039 | | E(DIHE)=1684.850 E(IMPR)=57.722 E(VDW )=1429.253 E(ELEC)=-21150.056 | | E(HARM)=0.000 E(CDIH)=0.058 E(NOE )=4.250 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-17186.967 grad(E)=1.595 E(BOND)=621.849 E(ANGL)=167.177 | | E(DIHE)=1684.839 E(IMPR)=56.374 E(VDW )=1428.804 E(ELEC)=-21150.315 | | E(HARM)=0.000 E(CDIH)=0.065 E(NOE )=4.240 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17188.809 grad(E)=1.940 E(BOND)=621.340 E(ANGL)=166.133 | | E(DIHE)=1684.838 E(IMPR)=56.662 E(VDW )=1428.450 E(ELEC)=-21150.537 | | E(HARM)=0.000 E(CDIH)=0.071 E(NOE )=4.232 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-17194.888 grad(E)=1.647 E(BOND)=619.723 E(ANGL)=164.806 | | E(DIHE)=1684.875 E(IMPR)=55.884 E(VDW )=1427.499 E(ELEC)=-21151.970 | | E(HARM)=0.000 E(CDIH)=0.071 E(NOE )=4.224 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-17195.365 grad(E)=2.139 E(BOND)=619.561 E(ANGL)=164.827 | | E(DIHE)=1684.891 E(IMPR)=56.397 E(VDW )=1427.165 E(ELEC)=-21152.498 | | E(HARM)=0.000 E(CDIH)=0.071 E(NOE )=4.221 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17202.734 grad(E)=2.221 E(BOND)=618.976 E(ANGL)=163.902 | | E(DIHE)=1684.724 E(IMPR)=56.310 E(VDW )=1425.634 E(ELEC)=-21156.563 | | E(HARM)=0.000 E(CDIH)=0.065 E(NOE )=4.218 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17202.849 grad(E)=2.516 E(BOND)=619.120 E(ANGL)=163.986 | | E(DIHE)=1684.702 E(IMPR)=56.764 E(VDW )=1425.432 E(ELEC)=-21157.135 | | E(HARM)=0.000 E(CDIH)=0.064 E(NOE )=4.217 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-17210.698 grad(E)=1.930 E(BOND)=621.080 E(ANGL)=164.041 | | E(DIHE)=1684.733 E(IMPR)=55.329 E(VDW )=1423.784 E(ELEC)=-21163.943 | | E(HARM)=0.000 E(CDIH)=0.060 E(NOE )=4.219 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17210.716 grad(E)=2.025 E(BOND)=621.278 E(ANGL)=164.136 | | E(DIHE)=1684.735 E(IMPR)=55.439 E(VDW )=1423.708 E(ELEC)=-21164.292 | | E(HARM)=0.000 E(CDIH)=0.059 E(NOE )=4.219 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-17217.242 grad(E)=1.640 E(BOND)=622.678 E(ANGL)=163.686 | | E(DIHE)=1684.534 E(IMPR)=54.791 E(VDW )=1422.585 E(ELEC)=-21169.796 | | E(HARM)=0.000 E(CDIH)=0.062 E(NOE )=4.219 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0001 ----------------------- | Etotal =-17217.800 grad(E)=2.139 E(BOND)=623.810 E(ANGL)=164.234 | | E(DIHE)=1684.459 E(IMPR)=55.165 E(VDW )=1422.191 E(ELEC)=-21171.940 | | E(HARM)=0.000 E(CDIH)=0.063 E(NOE )=4.219 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17224.022 grad(E)=3.211 E(BOND)=624.919 E(ANGL)=163.980 | | E(DIHE)=1684.345 E(IMPR)=56.933 E(VDW )=1420.464 E(ELEC)=-21178.941 | | E(HARM)=0.000 E(CDIH)=0.070 E(NOE )=4.209 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17224.115 grad(E)=2.853 E(BOND)=624.688 E(ANGL)=163.874 | | E(DIHE)=1684.357 E(IMPR)=56.237 E(VDW )=1420.633 E(ELEC)=-21178.184 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=4.210 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-17233.132 grad(E)=1.913 E(BOND)=624.987 E(ANGL)=163.218 | | E(DIHE)=1684.341 E(IMPR)=54.728 E(VDW )=1419.273 E(ELEC)=-21183.948 | | E(HARM)=0.000 E(CDIH)=0.071 E(NOE )=4.198 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17235.153 grad(E)=2.575 E(BOND)=626.362 E(ANGL)=164.163 | | E(DIHE)=1684.336 E(IMPR)=55.497 E(VDW )=1418.461 E(ELEC)=-21188.237 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=4.193 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17246.918 grad(E)=1.899 E(BOND)=625.802 E(ANGL)=162.280 | | E(DIHE)=1684.191 E(IMPR)=54.954 E(VDW )=1417.304 E(ELEC)=-21195.695 | | E(HARM)=0.000 E(CDIH)=0.059 E(NOE )=4.186 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17248.157 grad(E)=2.495 E(BOND)=626.827 E(ANGL)=162.922 | | E(DIHE)=1684.141 E(IMPR)=55.712 E(VDW )=1417.007 E(ELEC)=-21199.006 | | E(HARM)=0.000 E(CDIH)=0.054 E(NOE )=4.186 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17250.464 grad(E)=5.329 E(BOND)=627.327 E(ANGL)=163.810 | | E(DIHE)=1683.818 E(IMPR)=61.939 E(VDW )=1416.652 E(ELEC)=-21208.272 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=4.196 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-17254.898 grad(E)=2.723 E(BOND)=626.025 E(ANGL)=162.479 | | E(DIHE)=1683.951 E(IMPR)=55.884 E(VDW )=1416.648 E(ELEC)=-21204.137 | | E(HARM)=0.000 E(CDIH)=0.061 E(NOE )=4.190 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-17260.711 grad(E)=1.997 E(BOND)=626.143 E(ANGL)=163.060 | | E(DIHE)=1683.780 E(IMPR)=54.624 E(VDW )=1416.521 E(ELEC)=-21209.114 | | E(HARM)=0.000 E(CDIH)=0.076 E(NOE )=4.199 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17260.823 grad(E)=1.724 E(BOND)=625.938 E(ANGL)=162.803 | | E(DIHE)=1683.799 E(IMPR)=54.363 E(VDW )=1416.514 E(ELEC)=-21208.513 | | E(HARM)=0.000 E(CDIH)=0.074 E(NOE )=4.198 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-17264.435 grad(E)=1.150 E(BOND)=625.442 E(ANGL)=161.874 | | E(DIHE)=1683.820 E(IMPR)=53.763 E(VDW )=1416.505 E(ELEC)=-21210.115 | | E(HARM)=0.000 E(CDIH)=0.076 E(NOE )=4.200 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17265.779 grad(E)=1.501 E(BOND)=625.623 E(ANGL)=161.872 | | E(DIHE)=1683.858 E(IMPR)=53.879 E(VDW )=1416.559 E(ELEC)=-21211.852 | | E(HARM)=0.000 E(CDIH)=0.078 E(NOE )=4.202 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17270.363 grad(E)=1.586 E(BOND)=624.543 E(ANGL)=161.038 | | E(DIHE)=1683.938 E(IMPR)=53.663 E(VDW )=1416.530 E(ELEC)=-21214.349 | | E(HARM)=0.000 E(CDIH)=0.078 E(NOE )=4.196 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17270.598 grad(E)=1.990 E(BOND)=624.494 E(ANGL)=161.152 | | E(DIHE)=1683.965 E(IMPR)=54.023 E(VDW )=1416.550 E(ELEC)=-21215.055 | | E(HARM)=0.000 E(CDIH)=0.078 E(NOE )=4.195 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-17275.136 grad(E)=2.177 E(BOND)=623.085 E(ANGL)=160.980 | | E(DIHE)=1683.779 E(IMPR)=54.316 E(VDW )=1416.468 E(ELEC)=-21218.032 | | E(HARM)=0.000 E(CDIH)=0.088 E(NOE )=4.181 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17275.151 grad(E)=2.054 E(BOND)=623.119 E(ANGL)=160.939 | | E(DIHE)=1683.789 E(IMPR)=54.136 E(VDW )=1416.466 E(ELEC)=-21217.869 | | E(HARM)=0.000 E(CDIH)=0.087 E(NOE )=4.182 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-17280.527 grad(E)=1.453 E(BOND)=621.577 E(ANGL)=160.761 | | E(DIHE)=1683.781 E(IMPR)=53.383 E(VDW )=1416.370 E(ELEC)=-21220.654 | | E(HARM)=0.000 E(CDIH)=0.098 E(NOE )=4.158 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17280.708 grad(E)=1.715 E(BOND)=621.506 E(ANGL)=161.051 | | E(DIHE)=1683.783 E(IMPR)=53.584 E(VDW )=1416.382 E(ELEC)=-21221.267 | | E(HARM)=0.000 E(CDIH)=0.100 E(NOE )=4.153 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17283.896 grad(E)=2.056 E(BOND)=620.930 E(ANGL)=160.533 | | E(DIHE)=1683.684 E(IMPR)=54.246 E(VDW )=1416.352 E(ELEC)=-21223.840 | | E(HARM)=0.000 E(CDIH)=0.088 E(NOE )=4.110 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17283.999 grad(E)=1.729 E(BOND)=620.921 E(ANGL)=160.497 | | E(DIHE)=1683.698 E(IMPR)=53.788 E(VDW )=1416.345 E(ELEC)=-21223.455 | | E(HARM)=0.000 E(CDIH)=0.090 E(NOE )=4.117 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-17287.595 grad(E)=1.261 E(BOND)=620.823 E(ANGL)=160.033 | | E(DIHE)=1683.616 E(IMPR)=53.298 E(VDW )=1416.418 E(ELEC)=-21225.917 | | E(HARM)=0.000 E(CDIH)=0.073 E(NOE )=4.061 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17287.627 grad(E)=1.379 E(BOND)=620.893 E(ANGL)=160.084 | | E(DIHE)=1683.608 E(IMPR)=53.398 E(VDW )=1416.433 E(ELEC)=-21226.169 | | E(HARM)=0.000 E(CDIH)=0.071 E(NOE )=4.055 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-17290.969 grad(E)=0.996 E(BOND)=620.286 E(ANGL)=159.715 | | E(DIHE)=1683.503 E(IMPR)=53.346 E(VDW )=1416.383 E(ELEC)=-21228.280 | | E(HARM)=0.000 E(CDIH)=0.075 E(NOE )=4.003 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17291.811 grad(E)=1.417 E(BOND)=620.399 E(ANGL)=160.249 | | E(DIHE)=1683.426 E(IMPR)=53.676 E(VDW )=1416.396 E(ELEC)=-21229.996 | | E(HARM)=0.000 E(CDIH)=0.078 E(NOE )=3.962 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17296.243 grad(E)=1.659 E(BOND)=620.550 E(ANGL)=160.071 | | E(DIHE)=1683.267 E(IMPR)=53.907 E(VDW )=1416.388 E(ELEC)=-21234.398 | | E(HARM)=0.000 E(CDIH)=0.083 E(NOE )=3.890 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17296.258 grad(E)=1.761 E(BOND)=620.640 E(ANGL)=160.155 | | E(DIHE)=1683.258 E(IMPR)=53.998 E(VDW )=1416.396 E(ELEC)=-21234.674 | | E(HARM)=0.000 E(CDIH)=0.083 E(NOE )=3.885 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17297.951 grad(E)=2.948 E(BOND)=622.574 E(ANGL)=160.093 | | E(DIHE)=1683.027 E(IMPR)=55.688 E(VDW )=1416.727 E(ELEC)=-21239.962 | | E(HARM)=0.000 E(CDIH)=0.075 E(NOE )=3.826 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17299.004 grad(E)=1.692 E(BOND)=621.588 E(ANGL)=159.854 | | E(DIHE)=1683.113 E(IMPR)=53.891 E(VDW )=1416.566 E(ELEC)=-21237.942 | | E(HARM)=0.000 E(CDIH)=0.078 E(NOE )=3.848 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-17302.246 grad(E)=1.092 E(BOND)=622.641 E(ANGL)=159.133 | | E(DIHE)=1683.085 E(IMPR)=53.401 E(VDW )=1416.839 E(ELEC)=-21241.237 | | E(HARM)=0.000 E(CDIH)=0.073 E(NOE )=3.820 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17302.514 grad(E)=1.364 E(BOND)=623.294 E(ANGL)=159.195 | | E(DIHE)=1683.079 E(IMPR)=53.561 E(VDW )=1416.970 E(ELEC)=-21242.493 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=3.809 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-17305.109 grad(E)=1.444 E(BOND)=623.928 E(ANGL)=159.110 | | E(DIHE)=1683.089 E(IMPR)=53.565 E(VDW )=1417.162 E(ELEC)=-21245.821 | | E(HARM)=0.000 E(CDIH)=0.071 E(NOE )=3.787 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17305.161 grad(E)=1.663 E(BOND)=624.105 E(ANGL)=159.184 | | E(DIHE)=1683.092 E(IMPR)=53.764 E(VDW )=1417.201 E(ELEC)=-21246.361 | | E(HARM)=0.000 E(CDIH)=0.071 E(NOE )=3.784 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-17307.770 grad(E)=1.517 E(BOND)=624.990 E(ANGL)=159.717 | | E(DIHE)=1683.005 E(IMPR)=53.436 E(VDW )=1417.501 E(ELEC)=-21250.250 | | E(HARM)=0.000 E(CDIH)=0.070 E(NOE )=3.760 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17307.771 grad(E)=1.495 E(BOND)=624.971 E(ANGL)=159.702 | | E(DIHE)=1683.007 E(IMPR)=53.419 E(VDW )=1417.496 E(ELEC)=-21250.195 | | E(HARM)=0.000 E(CDIH)=0.070 E(NOE )=3.761 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-17310.997 grad(E)=1.032 E(BOND)=625.112 E(ANGL)=159.310 | | E(DIHE)=1683.020 E(IMPR)=53.107 E(VDW )=1417.716 E(ELEC)=-21253.073 | | E(HARM)=0.000 E(CDIH)=0.067 E(NOE )=3.745 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17312.255 grad(E)=1.407 E(BOND)=625.977 E(ANGL)=159.675 | | E(DIHE)=1683.045 E(IMPR)=53.499 E(VDW )=1418.059 E(ELEC)=-21256.304 | | E(HARM)=0.000 E(CDIH)=0.063 E(NOE )=3.729 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17315.121 grad(E)=1.840 E(BOND)=626.747 E(ANGL)=159.537 | | E(DIHE)=1683.027 E(IMPR)=54.192 E(VDW )=1418.451 E(ELEC)=-21260.859 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=3.715 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17315.361 grad(E)=1.407 E(BOND)=626.369 E(ANGL)=159.317 | | E(DIHE)=1683.029 E(IMPR)=53.669 E(VDW )=1418.340 E(ELEC)=-21259.871 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=3.718 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17316.822 grad(E)=2.235 E(BOND)=626.852 E(ANGL)=159.249 | | E(DIHE)=1682.770 E(IMPR)=54.711 E(VDW )=1418.687 E(ELEC)=-21262.875 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=3.715 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-17317.391 grad(E)=1.378 E(BOND)=626.505 E(ANGL)=159.060 | | E(DIHE)=1682.857 E(IMPR)=53.696 E(VDW )=1418.545 E(ELEC)=-21261.838 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=3.716 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0001 ----------------------- | Etotal =-17319.718 grad(E)=1.035 E(BOND)=626.453 E(ANGL)=158.653 | | E(DIHE)=1682.629 E(IMPR)=53.477 E(VDW )=1418.710 E(ELEC)=-21263.423 | | E(HARM)=0.000 E(CDIH)=0.065 E(NOE )=3.718 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17319.809 grad(E)=1.241 E(BOND)=626.544 E(ANGL)=158.680 | | E(DIHE)=1682.574 E(IMPR)=53.651 E(VDW )=1418.762 E(ELEC)=-21263.804 | | E(HARM)=0.000 E(CDIH)=0.064 E(NOE )=3.719 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-17322.360 grad(E)=1.003 E(BOND)=626.134 E(ANGL)=158.274 | | E(DIHE)=1682.473 E(IMPR)=53.423 E(VDW )=1418.946 E(ELEC)=-21265.388 | | E(HARM)=0.000 E(CDIH)=0.055 E(NOE )=3.724 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17322.613 grad(E)=1.332 E(BOND)=626.182 E(ANGL)=158.371 | | E(DIHE)=1682.431 E(IMPR)=53.641 E(VDW )=1419.050 E(ELEC)=-21266.066 | | E(HARM)=0.000 E(CDIH)=0.051 E(NOE )=3.726 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17325.027 grad(E)=1.681 E(BOND)=625.651 E(ANGL)=158.290 | | E(DIHE)=1682.222 E(IMPR)=53.857 E(VDW )=1419.491 E(ELEC)=-21268.329 | | E(HARM)=0.000 E(CDIH)=0.051 E(NOE )=3.740 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17325.074 grad(E)=1.466 E(BOND)=625.652 E(ANGL)=158.232 | | E(DIHE)=1682.246 E(IMPR)=53.632 E(VDW )=1419.428 E(ELEC)=-21268.053 | | E(HARM)=0.000 E(CDIH)=0.051 E(NOE )=3.738 | ------------------------------------------------------------------------------- NBONDS: found 709467 intra-atom interactions --------------- cycle= 69 ------ stepsize= 0.0001 ----------------------- | Etotal =-17327.849 grad(E)=1.005 E(BOND)=625.288 E(ANGL)=158.152 | | E(DIHE)=1682.113 E(IMPR)=53.006 E(VDW )=1419.875 E(ELEC)=-21270.101 | | E(HARM)=0.000 E(CDIH)=0.059 E(NOE )=3.759 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17327.895 grad(E)=1.132 E(BOND)=625.327 E(ANGL)=158.243 | | E(DIHE)=1682.094 E(IMPR)=53.065 E(VDW )=1419.952 E(ELEC)=-21270.399 | | E(HARM)=0.000 E(CDIH)=0.061 E(NOE )=3.762 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17330.074 grad(E)=0.837 E(BOND)=624.792 E(ANGL)=157.636 | | E(DIHE)=1682.068 E(IMPR)=52.905 E(VDW )=1420.258 E(ELEC)=-21271.580 | | E(HARM)=0.000 E(CDIH)=0.065 E(NOE )=3.782 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17330.285 grad(E)=1.090 E(BOND)=624.781 E(ANGL)=157.651 | | E(DIHE)=1682.061 E(IMPR)=53.035 E(VDW )=1420.407 E(ELEC)=-21272.077 | | E(HARM)=0.000 E(CDIH)=0.066 E(NOE )=3.791 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17330.551 grad(E)=2.511 E(BOND)=624.329 E(ANGL)=157.619 | | E(DIHE)=1681.937 E(IMPR)=54.474 E(VDW )=1420.941 E(ELEC)=-21273.739 | | E(HARM)=0.000 E(CDIH)=0.066 E(NOE )=3.820 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17331.463 grad(E)=1.235 E(BOND)=624.405 E(ANGL)=157.483 | | E(DIHE)=1681.993 E(IMPR)=53.069 E(VDW )=1420.677 E(ELEC)=-21272.962 | | E(HARM)=0.000 E(CDIH)=0.066 E(NOE )=3.806 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-17333.031 grad(E)=0.800 E(BOND)=624.116 E(ANGL)=157.377 | | E(DIHE)=1681.956 E(IMPR)=52.737 E(VDW )=1420.977 E(ELEC)=-21274.081 | | E(HARM)=0.000 E(CDIH)=0.064 E(NOE )=3.823 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17333.222 grad(E)=1.028 E(BOND)=624.117 E(ANGL)=157.492 | | E(DIHE)=1681.940 E(IMPR)=52.828 E(VDW )=1421.138 E(ELEC)=-21274.631 | | E(HARM)=0.000 E(CDIH)=0.062 E(NOE )=3.831 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-17334.866 grad(E)=0.767 E(BOND)=624.257 E(ANGL)=157.078 | | E(DIHE)=1681.974 E(IMPR)=52.608 E(VDW )=1421.523 E(ELEC)=-21276.216 | | E(HARM)=0.000 E(CDIH)=0.059 E(NOE )=3.852 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17335.090 grad(E)=1.040 E(BOND)=624.501 E(ANGL)=157.070 | | E(DIHE)=1681.998 E(IMPR)=52.733 E(VDW )=1421.744 E(ELEC)=-21277.057 | | E(HARM)=0.000 E(CDIH)=0.058 E(NOE )=3.863 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17336.241 grad(E)=1.703 E(BOND)=625.152 E(ANGL)=157.027 | | E(DIHE)=1681.789 E(IMPR)=53.462 E(VDW )=1422.271 E(ELEC)=-21279.886 | | E(HARM)=0.000 E(CDIH)=0.056 E(NOE )=3.889 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17336.440 grad(E)=1.196 E(BOND)=624.883 E(ANGL)=156.928 | | E(DIHE)=1681.846 E(IMPR)=52.953 E(VDW )=1422.115 E(ELEC)=-21279.102 | | E(HARM)=0.000 E(CDIH)=0.056 E(NOE )=3.881 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-17337.946 grad(E)=0.909 E(BOND)=625.308 E(ANGL)=157.072 | | E(DIHE)=1681.696 E(IMPR)=52.732 E(VDW )=1422.561 E(ELEC)=-21281.267 | | E(HARM)=0.000 E(CDIH)=0.058 E(NOE )=3.895 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17337.966 grad(E)=1.015 E(BOND)=625.397 E(ANGL)=157.136 | | E(DIHE)=1681.677 E(IMPR)=52.795 E(VDW )=1422.624 E(ELEC)=-21281.550 | | E(HARM)=0.000 E(CDIH)=0.058 E(NOE )=3.897 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-17339.607 grad(E)=0.744 E(BOND)=625.589 E(ANGL)=156.835 | | E(DIHE)=1681.612 E(IMPR)=52.720 E(VDW )=1423.048 E(ELEC)=-21283.375 | | E(HARM)=0.000 E(CDIH)=0.062 E(NOE )=3.903 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17340.134 grad(E)=1.086 E(BOND)=626.102 E(ANGL)=156.912 | | E(DIHE)=1681.553 E(IMPR)=52.976 E(VDW )=1423.497 E(ELEC)=-21285.147 | | E(HARM)=0.000 E(CDIH)=0.065 E(NOE )=3.909 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17341.075 grad(E)=1.863 E(BOND)=627.270 E(ANGL)=156.391 | | E(DIHE)=1681.611 E(IMPR)=53.830 E(VDW )=1424.511 E(ELEC)=-21288.675 | | E(HARM)=0.000 E(CDIH)=0.067 E(NOE )=3.921 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-17341.518 grad(E)=1.123 E(BOND)=626.733 E(ANGL)=156.450 | | E(DIHE)=1681.589 E(IMPR)=53.003 E(VDW )=1424.127 E(ELEC)=-21287.402 | | E(HARM)=0.000 E(CDIH)=0.066 E(NOE )=3.917 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0001 ----------------------- | Etotal =-17343.308 grad(E)=0.729 E(BOND)=627.202 E(ANGL)=156.059 | | E(DIHE)=1681.470 E(IMPR)=52.770 E(VDW )=1424.769 E(ELEC)=-21289.565 | | E(HARM)=0.000 E(CDIH)=0.064 E(NOE )=3.923 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17343.477 grad(E)=0.920 E(BOND)=627.566 E(ANGL)=156.090 | | E(DIHE)=1681.424 E(IMPR)=52.862 E(VDW )=1425.054 E(ELEC)=-21290.462 | | E(HARM)=0.000 E(CDIH)=0.063 E(NOE )=3.926 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17345.071 grad(E)=0.789 E(BOND)=627.249 E(ANGL)=156.499 | | E(DIHE)=1681.396 E(IMPR)=52.594 E(VDW )=1425.750 E(ELEC)=-21292.552 | | E(HARM)=0.000 E(CDIH)=0.063 E(NOE )=3.930 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17345.148 grad(E)=0.972 E(BOND)=627.268 E(ANGL)=156.750 | | E(DIHE)=1681.392 E(IMPR)=52.618 E(VDW )=1425.951 E(ELEC)=-21293.120 | | E(HARM)=0.000 E(CDIH)=0.064 E(NOE )=3.931 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17346.386 grad(E)=1.494 E(BOND)=627.070 E(ANGL)=156.874 | | E(DIHE)=1681.299 E(IMPR)=52.837 E(VDW )=1427.045 E(ELEC)=-21295.510 | | E(HARM)=0.000 E(CDIH)=0.064 E(NOE )=3.935 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17346.475 grad(E)=1.169 E(BOND)=627.048 E(ANGL)=156.770 | | E(DIHE)=1681.317 E(IMPR)=52.599 E(VDW )=1426.811 E(ELEC)=-21295.018 | | E(HARM)=0.000 E(CDIH)=0.064 E(NOE )=3.934 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-17347.793 grad(E)=0.969 E(BOND)=626.921 E(ANGL)=156.906 | | E(DIHE)=1681.293 E(IMPR)=52.214 E(VDW )=1427.743 E(ELEC)=-21296.870 | | E(HARM)=0.000 E(CDIH)=0.063 E(NOE )=3.936 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17347.793 grad(E)=0.962 E(BOND)=626.921 E(ANGL)=156.903 | | E(DIHE)=1681.293 E(IMPR)=52.212 E(VDW )=1427.737 E(ELEC)=-21296.858 | | E(HARM)=0.000 E(CDIH)=0.063 E(NOE )=3.936 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-17349.178 grad(E)=0.681 E(BOND)=626.316 E(ANGL)=156.957 | | E(DIHE)=1681.271 E(IMPR)=52.046 E(VDW )=1428.318 E(ELEC)=-21298.083 | | E(HARM)=0.000 E(CDIH)=0.064 E(NOE )=3.933 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17349.782 grad(E)=0.951 E(BOND)=625.928 E(ANGL)=157.411 | | E(DIHE)=1681.250 E(IMPR)=52.145 E(VDW )=1429.076 E(ELEC)=-21299.587 | | E(HARM)=0.000 E(CDIH)=0.064 E(NOE )=3.931 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17350.043 grad(E)=2.197 E(BOND)=624.622 E(ANGL)=157.964 | | E(DIHE)=1681.220 E(IMPR)=53.644 E(VDW )=1430.586 E(ELEC)=-21302.072 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=3.922 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-17350.823 grad(E)=1.092 E(BOND)=625.078 E(ANGL)=157.538 | | E(DIHE)=1681.231 E(IMPR)=52.390 E(VDW )=1429.866 E(ELEC)=-21300.920 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=3.926 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-17351.960 grad(E)=0.855 E(BOND)=624.364 E(ANGL)=157.568 | | E(DIHE)=1681.179 E(IMPR)=52.365 E(VDW )=1430.792 E(ELEC)=-21302.219 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=3.920 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17351.970 grad(E)=0.935 E(BOND)=624.312 E(ANGL)=157.595 | | E(DIHE)=1681.174 E(IMPR)=52.420 E(VDW )=1430.888 E(ELEC)=-21302.351 | | E(HARM)=0.000 E(CDIH)=0.073 E(NOE )=3.920 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-17353.141 grad(E)=0.649 E(BOND)=624.055 E(ANGL)=157.319 | | E(DIHE)=1681.124 E(IMPR)=52.266 E(VDW )=1431.690 E(ELEC)=-21303.583 | | E(HARM)=0.000 E(CDIH)=0.071 E(NOE )=3.917 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17353.356 grad(E)=0.882 E(BOND)=624.027 E(ANGL)=157.315 | | E(DIHE)=1681.093 E(IMPR)=52.381 E(VDW )=1432.227 E(ELEC)=-21304.382 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=3.915 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17354.164 grad(E)=1.296 E(BOND)=624.160 E(ANGL)=157.268 | | E(DIHE)=1681.180 E(IMPR)=52.492 E(VDW )=1433.461 E(ELEC)=-21306.705 | | E(HARM)=0.000 E(CDIH)=0.067 E(NOE )=3.914 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17354.272 grad(E)=0.938 E(BOND)=624.074 E(ANGL)=157.218 | | E(DIHE)=1681.157 E(IMPR)=52.268 E(VDW )=1433.138 E(ELEC)=-21306.110 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=3.914 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-17355.387 grad(E)=0.671 E(BOND)=624.237 E(ANGL)=157.324 | | E(DIHE)=1681.138 E(IMPR)=51.968 E(VDW )=1434.085 E(ELEC)=-21308.121 | | E(HARM)=0.000 E(CDIH)=0.070 E(NOE )=3.912 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17355.441 grad(E)=0.815 E(BOND)=624.347 E(ANGL)=157.427 | | E(DIHE)=1681.134 E(IMPR)=51.991 E(VDW )=1434.352 E(ELEC)=-21308.675 | | E(HARM)=0.000 E(CDIH)=0.071 E(NOE )=3.912 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17356.340 grad(E)=0.884 E(BOND)=624.660 E(ANGL)=157.551 | | E(DIHE)=1681.172 E(IMPR)=51.865 E(VDW )=1435.294 E(ELEC)=-21310.869 | | E(HARM)=0.000 E(CDIH)=0.077 E(NOE )=3.911 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17356.341 grad(E)=0.900 E(BOND)=624.668 E(ANGL)=157.557 | | E(DIHE)=1681.173 E(IMPR)=51.871 E(VDW )=1435.311 E(ELEC)=-21310.908 | | E(HARM)=0.000 E(CDIH)=0.077 E(NOE )=3.911 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-17357.366 grad(E)=0.816 E(BOND)=625.219 E(ANGL)=157.606 | | E(DIHE)=1681.223 E(IMPR)=51.690 E(VDW )=1436.333 E(ELEC)=-21313.427 | | E(HARM)=0.000 E(CDIH)=0.079 E(NOE )=3.912 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17357.386 grad(E)=0.938 E(BOND)=625.336 E(ANGL)=157.648 | | E(DIHE)=1681.232 E(IMPR)=51.741 E(VDW )=1436.503 E(ELEC)=-21313.837 | | E(HARM)=0.000 E(CDIH)=0.079 E(NOE )=3.912 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-17358.730 grad(E)=0.627 E(BOND)=626.132 E(ANGL)=157.312 | | E(DIHE)=1681.258 E(IMPR)=51.622 E(VDW )=1437.778 E(ELEC)=-21316.824 | | E(HARM)=0.000 E(CDIH)=0.075 E(NOE )=3.916 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17358.849 grad(E)=0.793 E(BOND)=626.565 E(ANGL)=157.316 | | E(DIHE)=1681.270 E(IMPR)=51.723 E(VDW )=1438.302 E(ELEC)=-21318.016 | | E(HARM)=0.000 E(CDIH)=0.073 E(NOE )=3.919 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17360.001 grad(E)=0.713 E(BOND)=627.221 E(ANGL)=157.046 | | E(DIHE)=1681.254 E(IMPR)=51.717 E(VDW )=1439.718 E(ELEC)=-21320.951 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=3.924 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17360.013 grad(E)=0.790 E(BOND)=627.326 E(ANGL)=157.057 | | E(DIHE)=1681.252 E(IMPR)=51.758 E(VDW )=1439.882 E(ELEC)=-21321.286 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=3.924 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17361.104 grad(E)=1.007 E(BOND)=627.878 E(ANGL)=156.989 | | E(DIHE)=1681.293 E(IMPR)=51.794 E(VDW )=1441.561 E(ELEC)=-21324.623 | | E(HARM)=0.000 E(CDIH)=0.076 E(NOE )=3.928 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17361.108 grad(E)=0.953 E(BOND)=627.835 E(ANGL)=156.975 | | E(DIHE)=1681.291 E(IMPR)=51.765 E(VDW )=1441.470 E(ELEC)=-21324.446 | | E(HARM)=0.000 E(CDIH)=0.076 E(NOE )=3.927 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-17361.804 grad(E)=1.174 E(BOND)=628.409 E(ANGL)=157.057 | | E(DIHE)=1681.294 E(IMPR)=52.003 E(VDW )=1443.086 E(ELEC)=-21327.660 | | E(HARM)=0.000 E(CDIH)=0.077 E(NOE )=3.930 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17361.910 grad(E)=0.823 E(BOND)=628.212 E(ANGL)=156.984 | | E(DIHE)=1681.293 E(IMPR)=51.748 E(VDW )=1442.650 E(ELEC)=-21326.802 | | E(HARM)=0.000 E(CDIH)=0.077 E(NOE )=3.929 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-17362.785 grad(E)=0.577 E(BOND)=628.340 E(ANGL)=156.912 | | E(DIHE)=1681.310 E(IMPR)=51.647 E(VDW )=1443.549 E(ELEC)=-21328.548 | | E(HARM)=0.000 E(CDIH)=0.076 E(NOE )=3.929 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17363.024 grad(E)=0.808 E(BOND)=628.595 E(ANGL)=157.040 | | E(DIHE)=1681.328 E(IMPR)=51.726 E(VDW )=1444.337 E(ELEC)=-21330.055 | | E(HARM)=0.000 E(CDIH)=0.075 E(NOE )=3.929 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17364.135 grad(E)=1.056 E(BOND)=628.659 E(ANGL)=156.978 | | E(DIHE)=1681.268 E(IMPR)=51.851 E(VDW )=1446.089 E(ELEC)=-21332.984 | | E(HARM)=0.000 E(CDIH)=0.075 E(NOE )=3.929 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17364.136 grad(E)=1.094 E(BOND)=628.669 E(ANGL)=156.985 | | E(DIHE)=1681.265 E(IMPR)=51.876 E(VDW )=1446.153 E(ELEC)=-21333.090 | | E(HARM)=0.000 E(CDIH)=0.075 E(NOE )=3.929 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-17365.294 grad(E)=0.912 E(BOND)=628.710 E(ANGL)=157.076 | | E(DIHE)=1681.253 E(IMPR)=51.582 E(VDW )=1448.057 E(ELEC)=-21335.977 | | E(HARM)=0.000 E(CDIH)=0.075 E(NOE )=3.930 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17365.296 grad(E)=0.950 E(BOND)=628.722 E(ANGL)=157.091 | | E(DIHE)=1681.252 E(IMPR)=51.596 E(VDW )=1448.139 E(ELEC)=-21336.101 | | E(HARM)=0.000 E(CDIH)=0.075 E(NOE )=3.930 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-17366.395 grad(E)=0.803 E(BOND)=628.430 E(ANGL)=157.009 | | E(DIHE)=1681.303 E(IMPR)=51.517 E(VDW )=1449.632 E(ELEC)=-21338.286 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=3.929 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17366.473 grad(E)=1.030 E(BOND)=628.392 E(ANGL)=157.056 | | E(DIHE)=1681.321 E(IMPR)=51.646 E(VDW )=1450.158 E(ELEC)=-21339.046 | | E(HARM)=0.000 E(CDIH)=0.070 E(NOE )=3.928 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-17367.493 grad(E)=0.934 E(BOND)=628.055 E(ANGL)=157.132 | | E(DIHE)=1681.323 E(IMPR)=51.656 E(VDW )=1452.243 E(ELEC)=-21341.895 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=3.925 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17367.512 grad(E)=0.814 E(BOND)=628.068 E(ANGL)=157.091 | | E(DIHE)=1681.323 E(IMPR)=51.577 E(VDW )=1451.992 E(ELEC)=-21341.556 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=3.925 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-17368.482 grad(E)=0.564 E(BOND)=627.783 E(ANGL)=156.947 | | E(DIHE)=1681.337 E(IMPR)=51.514 E(VDW )=1453.148 E(ELEC)=-21343.203 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=3.921 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17368.799 grad(E)=0.780 E(BOND)=627.716 E(ANGL)=157.055 | | E(DIHE)=1681.353 E(IMPR)=51.609 E(VDW )=1454.306 E(ELEC)=-21344.831 | | E(HARM)=0.000 E(CDIH)=0.076 E(NOE )=3.917 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17370.215 grad(E)=0.717 E(BOND)=627.967 E(ANGL)=156.897 | | E(DIHE)=1681.398 E(IMPR)=51.620 E(VDW )=1456.444 E(ELEC)=-21348.538 | | E(HARM)=0.000 E(CDIH)=0.079 E(NOE )=3.918 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17370.273 grad(E)=0.873 E(BOND)=628.125 E(ANGL)=156.968 | | E(DIHE)=1681.410 E(IMPR)=51.700 E(VDW )=1456.982 E(ELEC)=-21349.456 | | E(HARM)=0.000 E(CDIH)=0.080 E(NOE )=3.918 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17371.466 grad(E)=1.245 E(BOND)=628.830 E(ANGL)=157.294 | | E(DIHE)=1681.340 E(IMPR)=51.968 E(VDW )=1459.714 E(ELEC)=-21354.615 | | E(HARM)=0.000 E(CDIH)=0.074 E(NOE )=3.930 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17371.510 grad(E)=1.037 E(BOND)=628.665 E(ANGL)=157.178 | | E(DIHE)=1681.350 E(IMPR)=51.813 E(VDW )=1459.271 E(ELEC)=-21353.790 | | E(HARM)=0.000 E(CDIH)=0.075 E(NOE )=3.928 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-17372.542 grad(E)=1.129 E(BOND)=629.238 E(ANGL)=157.575 | | E(DIHE)=1681.315 E(IMPR)=51.910 E(VDW )=1461.611 E(ELEC)=-21358.206 | | E(HARM)=0.000 E(CDIH)=0.071 E(NOE )=3.944 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17372.571 grad(E)=0.956 E(BOND)=629.125 E(ANGL)=157.481 | | E(DIHE)=1681.320 E(IMPR)=51.791 E(VDW )=1461.273 E(ELEC)=-21357.573 | | E(HARM)=0.000 E(CDIH)=0.072 E(NOE )=3.942 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-17373.896 grad(E)=0.703 E(BOND)=629.234 E(ANGL)=157.468 | | E(DIHE)=1681.331 E(IMPR)=51.680 E(VDW )=1463.105 E(ELEC)=-21360.742 | | E(HARM)=0.000 E(CDIH)=0.073 E(NOE )=3.956 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17374.266 grad(E)=1.019 E(BOND)=629.552 E(ANGL)=157.717 | | E(DIHE)=1681.346 E(IMPR)=51.866 E(VDW )=1464.736 E(ELEC)=-21363.526 | | E(HARM)=0.000 E(CDIH)=0.074 E(NOE )=3.968 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17375.931 grad(E)=1.214 E(BOND)=629.641 E(ANGL)=157.662 | | E(DIHE)=1681.206 E(IMPR)=52.216 E(VDW )=1468.257 E(ELEC)=-21368.984 | | E(HARM)=0.000 E(CDIH)=0.076 E(NOE )=3.995 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17375.932 grad(E)=1.193 E(BOND)=629.633 E(ANGL)=157.657 | | E(DIHE)=1681.208 E(IMPR)=52.196 E(VDW )=1468.196 E(ELEC)=-21368.891 | | E(HARM)=0.000 E(CDIH)=0.076 E(NOE )=3.994 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-17377.560 grad(E)=1.075 E(BOND)=629.857 E(ANGL)=157.661 | | E(DIHE)=1681.247 E(IMPR)=52.085 E(VDW )=1471.627 E(ELEC)=-21374.130 | | E(HARM)=0.000 E(CDIH)=0.074 E(NOE )=4.019 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17377.561 grad(E)=1.051 E(BOND)=629.844 E(ANGL)=157.652 | | E(DIHE)=1681.246 E(IMPR)=52.068 E(VDW )=1471.550 E(ELEC)=-21374.014 | | E(HARM)=0.000 E(CDIH)=0.074 E(NOE )=4.019 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0001 ----------------------- | Etotal =-17379.226 grad(E)=0.849 E(BOND)=629.975 E(ANGL)=157.419 | | E(DIHE)=1681.203 E(IMPR)=52.013 E(VDW )=1474.049 E(ELEC)=-21377.994 | | E(HARM)=0.000 E(CDIH)=0.070 E(NOE )=4.037 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17379.411 grad(E)=1.141 E(BOND)=630.196 E(ANGL)=157.492 | | E(DIHE)=1681.186 E(IMPR)=52.214 E(VDW )=1475.226 E(ELEC)=-21379.840 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=4.046 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17380.454 grad(E)=1.724 E(BOND)=630.818 E(ANGL)=157.483 | | E(DIHE)=1681.242 E(IMPR)=52.621 E(VDW )=1479.020 E(ELEC)=-21385.784 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=4.079 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17380.699 grad(E)=1.150 E(BOND)=630.538 E(ANGL)=157.389 | | E(DIHE)=1681.224 E(IMPR)=52.135 E(VDW )=1477.854 E(ELEC)=-21383.975 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=4.069 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-17382.287 grad(E)=0.825 E(BOND)=630.829 E(ANGL)=157.493 | | E(DIHE)=1681.250 E(IMPR)=51.778 E(VDW )=1480.459 E(ELEC)=-21388.258 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=4.093 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17382.378 grad(E)=1.017 E(BOND)=631.018 E(ANGL)=157.638 | | E(DIHE)=1681.259 E(IMPR)=51.836 E(VDW )=1481.262 E(ELEC)=-21389.561 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=4.100 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-17383.754 grad(E)=1.109 E(BOND)=631.095 E(ANGL)=157.912 | | E(DIHE)=1681.206 E(IMPR)=51.804 E(VDW )=1483.742 E(ELEC)=-21393.704 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=4.124 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17383.757 grad(E)=1.163 E(BOND)=631.113 E(ANGL)=157.940 | | E(DIHE)=1681.203 E(IMPR)=51.838 E(VDW )=1483.868 E(ELEC)=-21393.912 | | E(HARM)=0.000 E(CDIH)=0.068 E(NOE )=4.125 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-17384.968 grad(E)=1.138 E(BOND)=631.106 E(ANGL)=158.223 | | E(DIHE)=1681.227 E(IMPR)=51.858 E(VDW )=1486.369 E(ELEC)=-21397.967 | | E(HARM)=0.000 E(CDIH)=0.067 E(NOE )=4.148 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17384.987 grad(E)=1.006 E(BOND)=631.080 E(ANGL)=158.163 | | E(DIHE)=1681.224 E(IMPR)=51.766 E(VDW )=1486.093 E(ELEC)=-21397.525 | | E(HARM)=0.000 E(CDIH)=0.067 E(NOE )=4.146 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-17386.334 grad(E)=0.675 E(BOND)=630.758 E(ANGL)=157.928 | | E(DIHE)=1681.251 E(IMPR)=51.697 E(VDW )=1487.732 E(ELEC)=-21399.926 | | E(HARM)=0.000 E(CDIH)=0.066 E(NOE )=4.161 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17386.703 grad(E)=0.910 E(BOND)=630.714 E(ANGL)=157.975 | | E(DIHE)=1681.277 E(IMPR)=51.924 E(VDW )=1489.179 E(ELEC)=-21402.012 | | E(HARM)=0.000 E(CDIH)=0.065 E(NOE )=4.175 | ------------------------------------------------------------------------------- NBONDS: found 710959 intra-atom interactions --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17388.380 grad(E)=0.816 E(BOND)=630.194 E(ANGL)=157.764 | | E(DIHE)=1681.246 E(IMPR)=51.957 E(VDW )=1491.566 E(ELEC)=-21405.370 | | E(HARM)=0.000 E(CDIH)=0.062 E(NOE )=4.200 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17388.447 grad(E)=0.990 E(BOND)=630.170 E(ANGL)=157.829 | | E(DIHE)=1681.239 E(IMPR)=52.077 E(VDW )=1492.159 E(ELEC)=-21406.190 | | E(HARM)=0.000 E(CDIH)=0.062 E(NOE )=4.207 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17389.869 grad(E)=1.397 E(BOND)=629.810 E(ANGL)=157.927 | | E(DIHE)=1681.221 E(IMPR)=52.545 E(VDW )=1495.008 E(ELEC)=-21410.678 | | E(HARM)=0.000 E(CDIH)=0.058 E(NOE )=4.239 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17389.919 grad(E)=1.170 E(BOND)=629.812 E(ANGL)=157.850 | | E(DIHE)=1681.223 E(IMPR)=52.324 E(VDW )=1494.557 E(ELEC)=-21409.978 | | E(HARM)=0.000 E(CDIH)=0.059 E(NOE )=4.234 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-17391.455 grad(E)=0.974 E(BOND)=629.698 E(ANGL)=158.081 | | E(DIHE)=1681.231 E(IMPR)=52.149 E(VDW )=1496.989 E(ELEC)=-21413.921 | | E(HARM)=0.000 E(CDIH)=0.058 E(NOE )=4.259 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17391.458 grad(E)=1.017 E(BOND)=629.708 E(ANGL)=158.107 | | E(DIHE)=1681.232 E(IMPR)=52.176 E(VDW )=1497.101 E(ELEC)=-21414.099 | | E(HARM)=0.000 E(CDIH)=0.058 E(NOE )=4.260 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-17392.880 grad(E)=0.876 E(BOND)=629.676 E(ANGL)=157.942 | | E(DIHE)=1681.158 E(IMPR)=52.168 E(VDW )=1499.013 E(ELEC)=-21417.171 | | E(HARM)=0.000 E(CDIH)=0.059 E(NOE )=4.274 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17392.955 grad(E)=1.089 E(BOND)=629.748 E(ANGL)=157.989 | | E(DIHE)=1681.138 E(IMPR)=52.317 E(VDW )=1499.574 E(ELEC)=-21418.058 | | E(HARM)=0.000 E(CDIH)=0.060 E(NOE )=4.278 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-17394.166 grad(E)=1.245 E(BOND)=630.151 E(ANGL)=157.790 | | E(DIHE)=1681.168 E(IMPR)=52.381 E(VDW )=1502.052 E(ELEC)=-21422.061 | | E(HARM)=0.000 E(CDIH)=0.063 E(NOE )=4.290 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17394.212 grad(E)=1.030 E(BOND)=630.045 E(ANGL)=157.777 | | E(DIHE)=1681.163 E(IMPR)=52.222 E(VDW )=1501.648 E(ELEC)=-21421.417 | | E(HARM)=0.000 E(CDIH)=0.062 E(NOE )=4.288 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0001 ----------------------- | Etotal =-17395.707 grad(E)=0.711 E(BOND)=630.378 E(ANGL)=157.404 | | E(DIHE)=1681.149 E(IMPR)=52.045 E(VDW )=1503.453 E(ELEC)=-21424.491 | | E(HARM)=0.000 E(CDIH)=0.063 E(NOE )=4.293 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17395.886 grad(E)=0.931 E(BOND)=630.697 E(ANGL)=157.412 | | E(DIHE)=1681.145 E(IMPR)=52.142 E(VDW )=1504.350 E(ELEC)=-21425.991 | | E(HARM)=0.000 E(CDIH)=0.063 E(NOE )=4.295 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17397.385 grad(E)=1.080 E(BOND)=631.088 E(ANGL)=157.377 | | E(DIHE)=1681.095 E(IMPR)=52.200 E(VDW )=1506.384 E(ELEC)=-21429.888 | | E(HARM)=0.000 E(CDIH)=0.060 E(NOE )=4.300 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17397.400 grad(E)=1.195 E(BOND)=631.170 E(ANGL)=157.418 | | E(DIHE)=1681.090 E(IMPR)=52.269 E(VDW )=1506.613 E(ELEC)=-21430.320 | | E(HARM)=0.000 E(CDIH)=0.060 E(NOE )=4.300 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-17398.402 grad(E)=1.448 E(BOND)=632.031 E(ANGL)=157.494 | | E(DIHE)=1681.092 E(IMPR)=52.386 E(VDW )=1508.943 E(ELEC)=-21434.711 | | E(HARM)=0.000 E(CDIH)=0.057 E(NOE )=4.306 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17398.531 grad(E)=1.039 E(BOND)=631.754 E(ANGL)=157.412 | | E(DIHE)=1681.090 E(IMPR)=52.105 E(VDW )=1508.347 E(ELEC)=-21433.602 | | E(HARM)=0.000 E(CDIH)=0.057 E(NOE )=4.305 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0001 ----------------------- | Etotal =-17399.854 grad(E)=0.710 E(BOND)=632.197 E(ANGL)=156.973 | | E(DIHE)=1681.101 E(IMPR)=52.049 E(VDW )=1509.679 E(ELEC)=-21436.215 | | E(HARM)=0.000 E(CDIH)=0.054 E(NOE )=4.308 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17400.430 grad(E)=0.929 E(BOND)=633.074 E(ANGL)=156.810 | | E(DIHE)=1681.121 E(IMPR)=52.276 E(VDW )=1511.354 E(ELEC)=-21439.429 | | E(HARM)=0.000 E(CDIH)=0.050 E(NOE )=4.313 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17401.983 grad(E)=0.997 E(BOND)=633.982 E(ANGL)=156.695 | | E(DIHE)=1681.078 E(IMPR)=52.441 E(VDW )=1513.688 E(ELEC)=-21444.235 | | E(HARM)=0.000 E(CDIH)=0.051 E(NOE )=4.316 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17401.984 grad(E)=1.021 E(BOND)=634.015 E(ANGL)=156.703 | | E(DIHE)=1681.078 E(IMPR)=52.459 E(VDW )=1513.746 E(ELEC)=-21444.353 | | E(HARM)=0.000 E(CDIH)=0.051 E(NOE )=4.316 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17402.923 grad(E)=1.547 E(BOND)=634.690 E(ANGL)=156.814 | | E(DIHE)=1681.050 E(IMPR)=53.025 E(VDW )=1516.002 E(ELEC)=-21448.874 | | E(HARM)=0.000 E(CDIH)=0.056 E(NOE )=4.314 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17403.098 grad(E)=1.070 E(BOND)=634.425 E(ANGL)=156.704 | | E(DIHE)=1681.057 E(IMPR)=52.585 E(VDW )=1515.353 E(ELEC)=-21447.590 | | E(HARM)=0.000 E(CDIH)=0.054 E(NOE )=4.315 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-17404.582 grad(E)=0.758 E(BOND)=634.461 E(ANGL)=156.650 | | E(DIHE)=1681.006 E(IMPR)=52.488 E(VDW )=1517.007 E(ELEC)=-21450.559 | | E(HARM)=0.000 E(CDIH)=0.055 E(NOE )=4.309 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17404.768 grad(E)=1.000 E(BOND)=634.627 E(ANGL)=156.790 | | E(DIHE)=1680.985 E(IMPR)=52.664 E(VDW )=1517.852 E(ELEC)=-21452.046 | | E(HARM)=0.000 E(CDIH)=0.056 E(NOE )=4.306 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17406.448 grad(E)=0.931 E(BOND)=634.309 E(ANGL)=156.449 | | E(DIHE)=1681.022 E(IMPR)=52.828 E(VDW )=1520.105 E(ELEC)=-21455.505 | | E(HARM)=0.000 E(CDIH)=0.052 E(NOE )=4.291 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17406.485 grad(E)=1.077 E(BOND)=634.324 E(ANGL)=156.464 | | E(DIHE)=1681.029 E(IMPR)=52.957 E(VDW )=1520.498 E(ELEC)=-21456.097 | | E(HARM)=0.000 E(CDIH)=0.051 E(NOE )=4.289 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17407.583 grad(E)=1.430 E(BOND)=633.999 E(ANGL)=156.350 | | E(DIHE)=1681.138 E(IMPR)=53.207 E(VDW )=1523.236 E(ELEC)=-21459.825 | | E(HARM)=0.000 E(CDIH)=0.046 E(NOE )=4.265 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17407.747 grad(E)=1.012 E(BOND)=634.002 E(ANGL)=156.297 | | E(DIHE)=1681.108 E(IMPR)=52.862 E(VDW )=1522.500 E(ELEC)=-21458.836 | | E(HARM)=0.000 E(CDIH)=0.047 E(NOE )=4.271 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0001 ----------------------- | Etotal =-17409.201 grad(E)=0.766 E(BOND)=633.555 E(ANGL)=156.089 | | E(DIHE)=1681.028 E(IMPR)=52.750 E(VDW )=1524.204 E(ELEC)=-21461.121 | | E(HARM)=0.000 E(CDIH)=0.046 E(NOE )=4.249 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-17409.351 grad(E)=1.007 E(BOND)=633.497 E(ANGL)=156.151 | | E(DIHE)=1680.996 E(IMPR)=52.882 E(VDW )=1524.967 E(ELEC)=-21462.129 | | E(HARM)=0.000 E(CDIH)=0.045 E(NOE )=4.240 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17410.447 grad(E)=1.609 E(BOND)=633.026 E(ANGL)=156.118 | | E(DIHE)=1680.945 E(IMPR)=53.437 E(VDW )=1527.434 E(ELEC)=-21465.657 | | E(HARM)=0.000 E(CDIH)=0.044 E(NOE )=4.205 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17410.565 grad(E)=1.203 E(BOND)=633.072 E(ANGL)=156.054 | | E(DIHE)=1680.957 E(IMPR)=53.073 E(VDW )=1526.840 E(ELEC)=-21464.817 | | E(HARM)=0.000 E(CDIH)=0.044 E(NOE )=4.213 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-17412.036 grad(E)=0.837 E(BOND)=632.815 E(ANGL)=156.207 | | E(DIHE)=1680.973 E(IMPR)=52.840 E(VDW )=1528.694 E(ELEC)=-21467.795 | | E(HARM)=0.000 E(CDIH)=0.043 E(NOE )=4.186 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17412.105 grad(E)=1.008 E(BOND)=632.822 E(ANGL)=156.335 | | E(DIHE)=1680.979 E(IMPR)=52.929 E(VDW )=1529.198 E(ELEC)=-21468.591 | | E(HARM)=0.000 E(CDIH)=0.043 E(NOE )=4.179 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-17413.610 grad(E)=0.805 E(BOND)=632.593 E(ANGL)=156.271 | | E(DIHE)=1680.965 E(IMPR)=52.902 E(VDW )=1530.781 E(ELEC)=-21471.330 | | E(HARM)=0.000 E(CDIH)=0.045 E(NOE )=4.163 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17413.870 grad(E)=1.145 E(BOND)=632.640 E(ANGL)=156.444 | | E(DIHE)=1680.959 E(IMPR)=53.138 E(VDW )=1531.790 E(ELEC)=-21473.041 | | E(HARM)=0.000 E(CDIH)=0.046 E(NOE )=4.153 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17414.642 grad(E)=1.751 E(BOND)=632.858 E(ANGL)=156.757 | | E(DIHE)=1680.943 E(IMPR)=53.753 E(VDW )=1534.337 E(ELEC)=-21477.481 | | E(HARM)=0.000 E(CDIH)=0.049 E(NOE )=4.142 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17415.000 grad(E)=1.042 E(BOND)=632.685 E(ANGL)=156.549 | | E(DIHE)=1680.948 E(IMPR)=53.099 E(VDW )=1533.407 E(ELEC)=-21475.880 | | E(HARM)=0.000 E(CDIH)=0.048 E(NOE )=4.145 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-17416.332 grad(E)=0.677 E(BOND)=632.675 E(ANGL)=156.463 | | E(DIHE)=1680.935 E(IMPR)=52.960 E(VDW )=1534.695 E(ELEC)=-21478.257 | | E(HARM)=0.000 E(CDIH)=0.048 E(NOE )=4.147 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17416.629 grad(E)=0.887 E(BOND)=632.873 E(ANGL)=156.633 | | E(DIHE)=1680.929 E(IMPR)=53.092 E(VDW )=1535.675 E(ELEC)=-21480.027 | | E(HARM)=0.000 E(CDIH)=0.048 E(NOE )=4.149 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17418.144 grad(E)=0.719 E(BOND)=633.140 E(ANGL)=156.703 | | E(DIHE)=1680.918 E(IMPR)=53.008 E(VDW )=1537.270 E(ELEC)=-21483.382 | | E(HARM)=0.000 E(CDIH)=0.045 E(NOE )=4.155 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17418.280 grad(E)=0.942 E(BOND)=633.381 E(ANGL)=156.884 | | E(DIHE)=1680.914 E(IMPR)=53.146 E(VDW )=1537.928 E(ELEC)=-21484.735 | | E(HARM)=0.000 E(CDIH)=0.044 E(NOE )=4.157 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17419.890 grad(E)=1.056 E(BOND)=634.468 E(ANGL)=156.900 | | E(DIHE)=1680.845 E(IMPR)=53.398 E(VDW )=1540.228 E(ELEC)=-21489.936 | | E(HARM)=0.000 E(CDIH)=0.049 E(NOE )=4.158 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17419.891 grad(E)=1.030 E(BOND)=634.430 E(ANGL)=156.888 | | E(DIHE)=1680.847 E(IMPR)=53.374 E(VDW )=1540.170 E(ELEC)=-21489.807 | | E(HARM)=0.000 E(CDIH)=0.048 E(NOE )=4.158 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17421.181 grad(E)=1.337 E(BOND)=635.553 E(ANGL)=157.014 | | E(DIHE)=1680.816 E(IMPR)=53.669 E(VDW )=1542.606 E(ELEC)=-21495.045 | | E(HARM)=0.000 E(CDIH)=0.056 E(NOE )=4.151 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17421.234 grad(E)=1.102 E(BOND)=635.316 E(ANGL)=156.941 | | E(DIHE)=1680.821 E(IMPR)=53.461 E(VDW )=1542.194 E(ELEC)=-21494.174 | | E(HARM)=0.000 E(CDIH)=0.055 E(NOE )=4.152 | ------------------------------------------------------------------------------- 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 5793 SELRPN> (not resname TIP* ) SELRPN: 1980 atoms have been selected out of 5793 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_5.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_5_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_5.vio" (string) CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB/resa_5.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 6102 exclusions and 5057 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-794.425 grad(E)=2.338 E(BOND)=82.467 E(ANGL)=110.755 | | E(DIHE)=560.274 E(IMPR)=53.461 E(VDW )=-609.006 E(ELEC)=-996.582 | | E(HARM)=0.000 E(CDIH)=0.055 E(NOE )=4.152 | ------------------------------------------------------------------------------- CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file /farm/software/WaterRefinement_cns/print_coorheader.cns opened. CNSsolve>!$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 =-794.425 grad(E)=2.338 E(BOND)=82.467 E(ANGL)=110.755 | | E(DIHE)=560.274 E(IMPR)=53.461 E(VDW )=-609.006 E(ELEC)=-996.582 | | E(HARM)=0.000 E(CDIH)=0.055 E(NOE )=4.152 | ------------------------------------------------------------------------------- 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 $RMS_NOE set to 0.478311E-02 (real) CNSsolve>evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 41.0000 (real) CNSsolve>!print threshold=0.01 noe CNSsolve>!evaluate ($rms_noe_p01=$result) CNSsolve>!evaluate ($violations_noe_p01=$violations) CNSsolve>print threshold=0.0001 cdih Total number of dihedral angle restraints= 150 overall scale = 200.0000 Number of dihedral angle restraints= 150 Number of violations greater than 0.000: 2 RMS deviation= 0.077 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.773624E-01 (real) CNSsolve>evaluate ($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 $RMS_BONDS set to 0.642295E-02 (real) CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.448 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.448192 (real) CNSsolve>print thres=5. impropers Number of violations greater 5.000: 18 RMS deviation= 1.221 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.22052 (real) CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1023 RMS deviation= 42.297 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 42.2973 (real) CNSsolve>coupl print thres=1.0 class c1 end CNSsolve>evaluate ($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: 5793 atoms have been selected out of 5793 CNSsolve> write coordinates sele= (not resn TIP3) output = $filename end SELRPN: 1980 atoms have been selected out of 5793 ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB/resa_5.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_5_waterEnd.pdb opened. CNSsolve> CNSsolve> delete sele = (resn TIP3) end SELRPN: 3813 atoms have been selected out of 5793 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 = 15226000 current use = 0 bytes HEAP: maximum overhead = 3584 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 15226000 bytes Maximum dynamic memory overhead: 3584 bytes Program started at: 14:06:07 on 13-Sep-2010 Program stopped at: 14:10:26 on 13-Sep-2010 CPU time used: 257.4269 seconds ============================================================