============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.2 Status: Developmental version ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-1999 Yale University ============================================================ Running on machine: hostname unknown (x86_64/Linux,64-bit) Program started by: gliu Program started at: 14:06:05 on 13-Sep-2010 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>!$Revision: 2.6 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: re_h2o.inp,v $ CNSsolve> CNSsolve>{* ========================================================================== *} CNSsolve>remarks re_h2o.inp (derived from sa_l.inp) CNSsolve>remarks Author: Michael Nilges, Jens Linge 26.8.98 CNSsolve>remarks seperated from ARIA1.2 and modified by Jinwon Jung 2003.2.25 CNSsolve>{* ========================================================================== *} CNSsolve> CNSsolve>{* ============ things you want to change ================= *} CNSsolve>evaluate ($seed = 492068663 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.492069E+09 (real) CNSsolve>evaluate ($count = 11 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 11.0000 (real) CNSsolve>evaluate ($strucfile = "hr44_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "hr44_h2o.mtf" (string) CNSsolve>evaluate ($Noeavg = sum) {* Your choice of center, sum *} Assuming literal string "SUM" EVALUATE: symbol $NOEAVG set to "SUM" (string) CNSsolve>evaluate ($xtimes = 1) {* apply user selected scale *} EVALUATE: symbol $XTIMES set to 1.00000 (real) CNSsolve>evaluate ($miparm = "PARAM19") {* choice of OPLSX|PARAM19|PARMALLH6 EVALUATE: symbol $MIPARM set to "PARAM19" (string) CNSsolve> PROLSQ|CONTACT *} CNSsolve>evaluate ($heatingc = "200") EVALUATE: symbol $HEATINGC set to "200" (string) CNSsolve>evaluate ($hotcycle = "1000") EVALUATE: symbol $HOTCYCLE set to "1000" (string) CNSsolve>evaluate ($coolcycl = "100") EVALUATE: symbol $COOLCYCL set to "100" (string) CNSsolve> CNSsolve>{* ============= Things you _may_ want to change ============ *} CNSsolve>evaluate ($rootname = "cnsPDB/sa_cns_") EVALUATE: symbol $ROOTNAME set to "cnsPDB/sa_cns_" (string) CNSsolve>evaluate ($outname = "refinedPDB/resa_") EVALUATE: symbol $OUTNAME set to "refinedPDB/resa_" (string) CNSsolve>evaluate ($outwatr = "refinedPDB_w/resa_") EVALUATE: symbol $OUTWATR set to "refinedPDB_w/resa_" (string) CNSsolve>evaluate ($finomega = 100) EVALUATE: symbol $FINOMEGA set to 100.000 (real) CNSsolve>evaluate ($wpdb = "TOPOWAT:boxtyp20.pdb") {* For generate_water.cns *} EVALUATE: symbol $WPDB set to "TOPOWAT:boxtyp20.pdb" (string) CNSsolve> CNSsolve>evaluate ($HaveNoe = "yes") ! change to "no" if no NOE data EVALUATE: symbol $HAVENOE set to "yes" (string) CNSsolve>evaluate ($HaveHbond = "yes") EVALUATE: symbol $HAVEHBOND set to "yes" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "hr44_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "hr44_noe.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "hr44_hbond.tbl") EVALUATE: symbol $HBN_RSTRS set to "hr44_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "hr44_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "hr44_dihe.tbl" (string) CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($HaveJcoup = "no") CNSsolve>evaluate ($filejcoup = "hr44_Jhnha.tbl") CNSsolve>evaluate ($HaveRDC = "no") CNSsolve>evaluate ($filesani = "hr44_sani.tbl") ! file with RDC restraints CNSsolve>evaluate ($axispdb = "axis.pdb") ! file with axis COORDS CNSsolve>evaluate ($HaveCaCbShifts = "no") CNSsolve>evaluate ($fileshifts_CaCb = "hr44_shiftsCACB.tbl") CNSsolve>**********************} CNSsolve> CNSsolve>{* =============== things yo don't want to change ================ *} CNSsolve>{* -- from here down you need to change nothing unless you know -- *} CNSsolve>{* -- what you are doing ....... -- *} CNSsolve>{* ==== protocol starts ==== *} CNSsolve> CNSsolve>set seed $seed end CNSsolve>set abort normal end CNSsolve>topology RTFRDR> @@TOPOWAT:topallhdg5.3.pro ASSFIL: file /farm/software/WaterRefinement_cns/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR> @@TOPOWAT:topallhdg5.3.sol RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> @@TOPOWAT:ion.top RTFRDR>remarks file toppar/ion.top RTFRDR>remarks topology and masses for common ions RTFRDR>remarks Dingle atom ion residues are given the name of the element. RTFRDR>remarks By default the atom will be uncharged (eg. the residue MG will RTFRDR>remarks contain the atom called MG with zero charge). RTFRDR>remarks To use the charged species the charge state is appended to RTFRDR>remarks the atom name (eg to use MG2+ the residue name is MG2, and the RTFRDR>remarks atom name is MG+2 and has charge +2.0). RTFRDR>remarks NOTE: not all ionic species are represented RTFRDR>remarks PDA 02/09/99 RTFRDR> RTFRDR>set echo=false end Program version= 1.2 File version= 1.2 %RTFRDR-ERR: duplicate (P-)RESIdue name CO RTFRDR>end CNSsolve> CNSsolve>! read coordinate and copy to reference coordinate set CNSsolve> CNSsolve>! the water refinement uses a full Lenard-Jones potential: CNSsolve>evaluate ($par_nonbonded = $miparm) CNSsolve>!!evaluate ($par_nonbonded = $toppar.par_nonbonded) CNSsolve> CNSsolve>!read the parameter files: CNSsolve>PARAMETER PARRDR> @@TOPOWAT:parallhdg5.3.pro PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> remark Using PARAM19 choice (RTT) PARRDR> set echo off message off end PARRDR> @@TOPOWAT:ion.param PARRDR>remarks file toppar/ion.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set echo=off end Program version= 1.2 File version= 1.2 PARRDR> PARRDR> nbonds {* load a few defaults, main load is done below *} NBDSET> nbxmod=5 tolerance 0.5 wmin=1.5 NBDSET> end PARRDR>end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> CNSsolve>{* -- adjust NBONds depending on param being used -- *} CNSsolve>{* CNSsolve> -- depending on the choice of paramaters to be used here the CNSsolve> -- most advised selection for nonbonded parameters is done. CNSsolve>*} CNSsolve> if ( $miparm = "OPLSX" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 atom cdiel shift CNSsolve> repel=0.0 tolerance 0.5 CNSsolve> eps=1.0 e14fac=0.4 inhibit 0.25 CNSsolve> end CNSsolve> end {* this to end parameter *} CNSsolve> {---------------- PROLSQ ---------------------} CNSsolve> elseif ( $miparm = "PROLSQ" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> {-----------------PARAM19---------------------} CNSsolve> elseif ( $miparm = "PARAM19" ) then CNSsolve> parameter PARRDR> nbonds NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 NBDSET> nbxmod=5 atom cdiel shift NBDSET> repel=0.0 tolerance 0.5 NBDSET> end PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> {----------------PARMALLH6--------------------} CNSsolve> elseif ( $miparm = "PARMALLH6" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=0.8 tolerance 0.5 CNSsolve> rexponent=2 irexponent=2 rconst=5.0 CNSsolve> end CNSsolve> end CNSsolve> {---------------- CONTACT -----------------} CNSsolve> elseif ( $miparm = "CONTACT" ) then CNSsolve> parameter CNSsolve> nbonds CNSsolve> cutnb=7.0 ctofnb=6.0 ctonnb=5.5 wmin=1.5 CNSsolve> nbxmod=5 CNSsolve> repel=1.0 tolerance 0.5 CNSsolve> rexponent=4 irexponent=1 rconst=16.0 CNSsolve> end CNSsolve> end CNSsolve> end if CNSsolve> CNSsolve>{* before it was a cycle, now it is done only once *} CNSsolve> CNSsolve> evaluate ($pdbfile = $rootname+encode($count)+".pdb") CNSsolve> structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 200000) NBOND= 0(MAXB= 200000) -> NTHETA= 0(MAXT= 400000) NGRP= 0(MAXGRP= 200000) -> NPHI= 0(MAXP= 400000) NIMPHI= 0(MAXIMP= 200000) -> NNB= 0(MAXNB= 200000) CNSsolve> structure @@$strucfile end STRUcture>data_cns_mtf REMARKS FILENAME="/farm/data/gliu/projects/HR4495E/cns/calc15/hr44_h2o.mtf" REMARKS coordinates built for more than 100 hundred atoms REMARKS DATE:13-Sep-2010 14:04:24 created by user: gliu REMARKS VERSION:1.2 Status of internal molecular topology database: -> NATOM= 1980(MAXA= 200000) NBOND= 1999(MAXB= 200000) -> NTHETA= 3620(MAXT= 400000) NGRP= 128(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) STRUcture> STRUcture> end CNSsolve> CNSsolve> evaluate ($HaveCis = "no") {* -- Apply possible CIS peptide patches -- *} CNSsolve> if ( $HaveCis = "yes" ) then CNSsolve> !CISpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHisd = "no") {* -- Apply possible HISD peptide patches -- *} CNSsolve> if ( $HaveHisd = "yes" ) then CNSsolve> !HISDpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveHise = "no") {* -- Apply possible HISE peptide patches -- *} CNSsolve> if ( $HaveHise = "yes" ) then CNSsolve> !HISEpep info CNSsolve> end if CNSsolve> CNSsolve> evaluate ($HaveDisu = "no") {* -- Getting ready for S-S bridges -- *} CNSsolve> if ( $HaveDisu = "yes" ) then CNSsolve> !SSBridge info CNSsolve> end if CNSsolve> CNSsolve> coor init end CNSsolve> coor @@$pdbfile COOR>REMARK FILENAME="/farm/data/gliu/projects/HR4495E/cns/calc15/cnsPDB/sa_cns_11" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:13-Sep-2010 14:05:19 created by user: gliu COOR>REMARK VERSION:1.2 COOR>ATOM 1 HA MET 1 13.558 -7.185 -5.043 1.00 4.44 COOR>ATOM 2 CB MET 1 14.689 -8.758 -5.951 1.00 11.14 CNSsolve> do (refx = x) (all) CNSsolve> do (refy = y) (all) CNSsolve> do (refz = z) (all) CNSsolve> CNSsolve> ! generate water layer CNSsolve> do (segid = "PROT") (segid " ") CNSsolve> @TOPOWAT:generate_water.cns CNSsolve>!$Revision: 2.2 $ CNSsolve>!$Date: 2002/07/23 16:19:27 $ CNSsolve>!$RCSfile: generate_water.cns,v $ CNSsolve> CNSsolve>! generate_water.cns CNSsolve>! soaks a protein structure in a layer of water CNSsolve>! can be applied iteratively (using dyncount > 1) CNSsolve>! CNSsolve>! ************************************ CNSsolve>! * Authors and copyright: * CNSsolve>! * Michael Nilges, Jens Linge, EMBL * CNSsolve>! * No warranty implied or expressed * CNSsolve>! * All rights reserved * CNSsolve>! ************************************ CNSsolve> CNSsolve>eval ($boxlength = 18.856) ! length of Brooks' water box CNSsolve>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) CNSsolve>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) CNSsolve>eval ($water_diam = 2.4) ! diameter of water molecule CNSsolve>eval ($dyncount = 1) ! iteration number (usually 1) CNSsolve> CNSsolve>eval ($water = "WAT" + encode($dyncount)) CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 26.253000 CNSsolve>evaluate ($xmax = $result) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -10.325000 CNSsolve>evaluate ($xmin = $result) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 1.922000 CNSsolve>evaluate ($ymax = $result) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -46.533000 CNSsolve>evaluate ($ymin = $result) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 47.900000 CNSsolve>evaluate ($zmax = $result) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -10.360000 CNSsolve>evaluate ($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 $XTRANS set to -30.1530 (real) CNSsolve>while ($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 $XTRANS set to -11.2970 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -66.3610 (real) CNSsolve> while ($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 $YTRANS set to -47.5050 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -11.297000 -47.505000 -11.332000 ) 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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( -11.297000 -47.505000 7.524000 ) 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: 1 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 $thickness) SELRPN: 198 atoms have been selected out of 2628 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 2628 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2031(MAXA= 200000) NBOND= 2033(MAXB= 200000) -> NTHETA= 3637(MAXT= 400000) NGRP= 145(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 2031 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2679 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2679 COOR: using atom subset. COOR: translation vector =( -11.297000 -47.505000 26.380000 ) 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 2679 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 20 atoms have been selected out of 2679 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 2679 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 155 atoms have been selected out of 2679 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 525 atoms have been selected out of 2679 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2154(MAXA= 200000) NBOND= 2115(MAXB= 200000) -> NTHETA= 3678(MAXT= 400000) NGRP= 186(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 123 atoms have been selected out of 2154 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2802(MAXA= 200000) NBOND= 2547(MAXB= 200000) -> NTHETA= 3894(MAXT= 400000) NGRP= 402(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2802 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2802 COOR: using atom subset. COOR: translation vector =( -11.297000 -47.505000 45.236000 ) 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 2802 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 4 atoms have been selected out of 2802 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 2802 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 198 atoms have been selected out of 2802 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 2802 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2196(MAXA= 200000) NBOND= 2143(MAXB= 200000) -> NTHETA= 3692(MAXT= 400000) NGRP= 200(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 2196 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2844 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2844 COOR: using atom subset. COOR: translation vector =( -11.297000 -47.505000 64.092000 ) 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 2844 CNSsolve> ! all new 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 2844 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 2844 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2844 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2844 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2196(MAXA= 200000) NBOND= 2143(MAXB= 200000) -> NTHETA= 3692(MAXT= 400000) NGRP= 200(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W115" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2196 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -28.6490 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2844 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2844 COOR: using atom subset. COOR: translation vector =( -11.297000 -28.649000 -11.332000 ) 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 2844 CNSsolve> ! all new 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 2844 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 2844 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2844 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2844 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2196(MAXA= 200000) NBOND= 2143(MAXB= 200000) -> NTHETA= 3692(MAXT= 400000) NGRP= 200(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2196 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2844 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2844 COOR: using atom subset. COOR: translation vector =( -11.297000 -28.649000 7.524000 ) 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 2844 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 19 atoms have been selected out of 2844 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 2844 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 150 atoms have been selected out of 2844 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 507 atoms have been selected out of 2844 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2337(MAXA= 200000) NBOND= 2237(MAXB= 200000) -> NTHETA= 3739(MAXT= 400000) NGRP= 247(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 141 atoms have been selected out of 2337 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 2985(MAXA= 200000) NBOND= 2669(MAXB= 200000) -> NTHETA= 3955(MAXT= 400000) NGRP= 463(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2985 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2985 COOR: using atom subset. COOR: translation vector =( -11.297000 -28.649000 26.380000 ) 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 2985 CNSsolve> ! all new 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: 85 atoms have been selected out of 2985 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 2985 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 70 atoms have been selected out of 2985 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 2985 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2520(MAXA= 200000) NBOND= 2359(MAXB= 200000) -> NTHETA= 3800(MAXT= 400000) NGRP= 308(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 2520 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3168(MAXA= 200000) NBOND= 2791(MAXB= 200000) -> NTHETA= 4016(MAXT= 400000) NGRP= 524(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3168 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3168 COOR: using atom subset. COOR: translation vector =( -11.297000 -28.649000 45.236000 ) 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 3168 CNSsolve> ! all new 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 3168 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 3168 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 181 atoms have been selected out of 3168 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 567 atoms have been selected out of 3168 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2601(MAXA= 200000) NBOND= 2413(MAXB= 200000) -> NTHETA= 3827(MAXT= 400000) NGRP= 335(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 81 atoms have been selected out of 2601 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3249(MAXA= 200000) NBOND= 2845(MAXB= 200000) -> NTHETA= 4043(MAXT= 400000) NGRP= 551(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3249 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3249 COOR: using atom subset. COOR: translation vector =( -11.297000 -28.649000 64.092000 ) 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 3249 CNSsolve> ! all new 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 3249 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 3249 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3249 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3249 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2601(MAXA= 200000) NBOND= 2413(MAXB= 200000) -> NTHETA= 3827(MAXT= 400000) NGRP= 335(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W125" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2601 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -9.79300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3249(MAXA= 200000) NBOND= 2845(MAXB= 200000) -> NTHETA= 4043(MAXT= 400000) NGRP= 551(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3249 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3249 COOR: using atom subset. COOR: translation vector =( -11.297000 -9.793000 -11.332000 ) 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 3249 CNSsolve> ! all new 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 3249 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 3249 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3249 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3249 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2601(MAXA= 200000) NBOND= 2413(MAXB= 200000) -> NTHETA= 3827(MAXT= 400000) NGRP= 335(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2601 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3249(MAXA= 200000) NBOND= 2845(MAXB= 200000) -> NTHETA= 4043(MAXT= 400000) NGRP= 551(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3249 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3249 COOR: using atom subset. COOR: translation vector =( -11.297000 -9.793000 7.524000 ) 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 3249 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 2 atoms have been selected out of 3249 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 3249 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 209 atoms have been selected out of 3249 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 3249 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2616(MAXA= 200000) NBOND= 2423(MAXB= 200000) -> NTHETA= 3832(MAXT= 400000) NGRP= 340(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 2616 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3264(MAXA= 200000) NBOND= 2855(MAXB= 200000) -> NTHETA= 4048(MAXT= 400000) NGRP= 556(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3264 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3264 COOR: using atom subset. COOR: translation vector =( -11.297000 -9.793000 26.380000 ) 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 3264 CNSsolve> ! all new 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 3264 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 3264 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 180 atoms have been selected out of 3264 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 558 atoms have been selected out of 3264 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2706(MAXA= 200000) NBOND= 2483(MAXB= 200000) -> NTHETA= 3862(MAXT= 400000) NGRP= 370(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 90 atoms have been selected out of 2706 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3354(MAXA= 200000) NBOND= 2915(MAXB= 200000) -> NTHETA= 4078(MAXT= 400000) NGRP= 586(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3354 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3354 COOR: using atom subset. COOR: translation vector =( -11.297000 -9.793000 45.236000 ) 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 3354 CNSsolve> ! all new 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 3354 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 3354 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 213 atoms have been selected out of 3354 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 639 atoms have been selected out of 3354 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2715(MAXA= 200000) NBOND= 2489(MAXB= 200000) -> NTHETA= 3865(MAXT= 400000) NGRP= 373(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 9 atoms have been selected out of 2715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3363(MAXA= 200000) NBOND= 2921(MAXB= 200000) -> NTHETA= 4081(MAXT= 400000) NGRP= 589(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3363 COOR: using atom subset. COOR: translation vector =( -11.297000 -9.793000 64.092000 ) 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 3363 CNSsolve> ! all new 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 3363 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 3363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2715(MAXA= 200000) NBOND= 2489(MAXB= 200000) -> NTHETA= 3865(MAXT= 400000) NGRP= 373(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W135" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 9.06300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3363(MAXA= 200000) NBOND= 2921(MAXB= 200000) -> NTHETA= 4081(MAXT= 400000) NGRP= 589(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3363 COOR: using atom subset. COOR: translation vector =( -11.297000 9.063000 -11.332000 ) 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 3363 CNSsolve> ! all new 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 3363 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 3363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2715(MAXA= 200000) NBOND= 2489(MAXB= 200000) -> NTHETA= 3865(MAXT= 400000) NGRP= 373(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3363(MAXA= 200000) NBOND= 2921(MAXB= 200000) -> NTHETA= 4081(MAXT= 400000) NGRP= 589(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3363 COOR: using atom subset. COOR: translation vector =( -11.297000 9.063000 7.524000 ) 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 3363 CNSsolve> ! all new 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 3363 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 3363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2715(MAXA= 200000) NBOND= 2489(MAXB= 200000) -> NTHETA= 3865(MAXT= 400000) NGRP= 373(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3363(MAXA= 200000) NBOND= 2921(MAXB= 200000) -> NTHETA= 4081(MAXT= 400000) NGRP= 589(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3363 COOR: using atom subset. COOR: translation vector =( -11.297000 9.063000 26.380000 ) 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 3363 CNSsolve> ! all new 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 3363 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 3363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2715(MAXA= 200000) NBOND= 2489(MAXB= 200000) -> NTHETA= 3865(MAXT= 400000) NGRP= 373(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3363(MAXA= 200000) NBOND= 2921(MAXB= 200000) -> NTHETA= 4081(MAXT= 400000) NGRP= 589(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3363 COOR: using atom subset. COOR: translation vector =( -11.297000 9.063000 45.236000 ) 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 3363 CNSsolve> ! all new 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 3363 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 3363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2715(MAXA= 200000) NBOND= 2489(MAXB= 200000) -> NTHETA= 3865(MAXT= 400000) NGRP= 373(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3363(MAXA= 200000) NBOND= 2921(MAXB= 200000) -> NTHETA= 4081(MAXT= 400000) NGRP= 589(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3363 COOR: using atom subset. COOR: translation vector =( -11.297000 9.063000 64.092000 ) 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 3363 CNSsolve> ! all new 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 3363 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 3363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2715(MAXA= 200000) NBOND= 2489(MAXB= 200000) -> NTHETA= 3865(MAXT= 400000) NGRP= 373(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W145" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 7.55900 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -66.3610 (real) CNSsolve> while ($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 $YTRANS set to -47.5050 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3363(MAXA= 200000) NBOND= 2921(MAXB= 200000) -> NTHETA= 4081(MAXT= 400000) NGRP= 589(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3363 COOR: using atom subset. COOR: translation vector =( 7.559000 -47.505000 -11.332000 ) 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 3363 CNSsolve> ! all new 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 3363 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 3363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2715(MAXA= 200000) NBOND= 2489(MAXB= 200000) -> NTHETA= 3865(MAXT= 400000) NGRP= 373(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2715 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3363(MAXA= 200000) NBOND= 2921(MAXB= 200000) -> NTHETA= 4081(MAXT= 400000) NGRP= 589(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3363 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3363 COOR: using atom subset. COOR: translation vector =( 7.559000 -47.505000 7.524000 ) 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 3363 CNSsolve> ! all new 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 3363 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 3363 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 165 atoms have been selected out of 3363 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 534 atoms have been selected out of 3363 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2829(MAXA= 200000) NBOND= 2565(MAXB= 200000) -> NTHETA= 3903(MAXT= 400000) NGRP= 411(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 114 atoms have been selected out of 2829 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3477(MAXA= 200000) NBOND= 2997(MAXB= 200000) -> NTHETA= 4119(MAXT= 400000) NGRP= 627(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3477 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3477 COOR: using atom subset. COOR: translation vector =( 7.559000 -47.505000 26.380000 ) 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 3477 CNSsolve> ! all new 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 3477 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 3477 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 69 atoms have been selected out of 3477 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 3477 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3018(MAXA= 200000) NBOND= 2691(MAXB= 200000) -> NTHETA= 3966(MAXT= 400000) NGRP= 474(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 3018 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3666(MAXA= 200000) NBOND= 3123(MAXB= 200000) -> NTHETA= 4182(MAXT= 400000) NGRP= 690(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3666 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3666 COOR: using atom subset. COOR: translation vector =( 7.559000 -47.505000 45.236000 ) 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 3666 CNSsolve> ! all new 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 3666 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 3666 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 138 atoms have been selected out of 3666 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 510 atoms have been selected out of 3666 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3156(MAXA= 200000) NBOND= 2783(MAXB= 200000) -> NTHETA= 4012(MAXT= 400000) NGRP= 520(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 138 atoms have been selected out of 3156 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3804(MAXA= 200000) NBOND= 3215(MAXB= 200000) -> NTHETA= 4228(MAXT= 400000) NGRP= 736(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3804 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3804 COOR: using atom subset. COOR: translation vector =( 7.559000 -47.505000 64.092000 ) 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 3804 CNSsolve> ! all new 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 3804 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 3804 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3804 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3804 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3156(MAXA= 200000) NBOND= 2783(MAXB= 200000) -> NTHETA= 4012(MAXT= 400000) NGRP= 520(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W215" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3156 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -28.6490 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3804(MAXA= 200000) NBOND= 3215(MAXB= 200000) -> NTHETA= 4228(MAXT= 400000) NGRP= 736(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3804 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3804 COOR: using atom subset. COOR: translation vector =( 7.559000 -28.649000 -11.332000 ) 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 3804 CNSsolve> ! all new 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 3804 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 3804 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3804 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3804 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3156(MAXA= 200000) NBOND= 2783(MAXB= 200000) -> NTHETA= 4012(MAXT= 400000) NGRP= 520(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3156 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3804(MAXA= 200000) NBOND= 3215(MAXB= 200000) -> NTHETA= 4228(MAXT= 400000) NGRP= 736(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3804 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3804 COOR: using atom subset. COOR: translation vector =( 7.559000 -28.649000 7.524000 ) 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 3804 CNSsolve> ! all new 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 3804 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 3804 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 71 atoms have been selected out of 3804 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 465 atoms have been selected out of 3804 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3339(MAXA= 200000) NBOND= 2905(MAXB= 200000) -> NTHETA= 4073(MAXT= 400000) NGRP= 581(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 183 atoms have been selected out of 3339 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 3.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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 =( 7.559000 -28.649000 26.380000 ) 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: 215 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 $thickness) SELRPN: 0 atoms have been selected out of 3987 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 645 atoms have been selected out of 3987 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3342(MAXA= 200000) NBOND= 2907(MAXB= 200000) -> NTHETA= 4074(MAXT= 400000) NGRP= 582(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 3 atoms have been selected out of 3342 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 3990(MAXA= 200000) NBOND= 3339(MAXB= 200000) -> NTHETA= 4290(MAXT= 400000) NGRP= 798(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3990 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3990 COOR: using atom subset. COOR: translation vector =( 7.559000 -28.649000 45.236000 ) 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 3990 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 69 atoms have been selected out of 3990 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 3990 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 74 atoms have been selected out of 3990 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 429 atoms have been selected out of 3990 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3561(MAXA= 200000) NBOND= 3053(MAXB= 200000) -> NTHETA= 4147(MAXT= 400000) NGRP= 655(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 219 atoms have been selected out of 3561 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 5.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4209(MAXA= 200000) NBOND= 3485(MAXB= 200000) -> NTHETA= 4363(MAXT= 400000) NGRP= 871(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4209 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4209 COOR: using atom subset. COOR: translation vector =( 7.559000 -28.649000 64.092000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4209 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 4209 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4209 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4209 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4209 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3561(MAXA= 200000) NBOND= 3053(MAXB= 200000) -> NTHETA= 4147(MAXT= 400000) NGRP= 655(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W225" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3561 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -9.79300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4209(MAXA= 200000) NBOND= 3485(MAXB= 200000) -> NTHETA= 4363(MAXT= 400000) NGRP= 871(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4209 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4209 COOR: using atom subset. COOR: translation vector =( 7.559000 -9.793000 -11.332000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4209 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 17 atoms have been selected out of 4209 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4209 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 160 atoms have been selected out of 4209 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 531 atoms have been selected out of 4209 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3678(MAXA= 200000) NBOND= 3131(MAXB= 200000) -> NTHETA= 4186(MAXT= 400000) NGRP= 694(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 117 atoms have been selected out of 3678 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4326(MAXA= 200000) NBOND= 3563(MAXB= 200000) -> NTHETA= 4402(MAXT= 400000) NGRP= 910(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4326 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4326 COOR: using atom subset. COOR: translation vector =( 7.559000 -9.793000 7.524000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4326 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 59 atoms have been selected out of 4326 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4326 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 83 atoms have been selected out of 4326 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 426 atoms have been selected out of 4326 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3900(MAXA= 200000) NBOND= 3279(MAXB= 200000) -> NTHETA= 4260(MAXT= 400000) NGRP= 768(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 222 atoms have been selected out of 3900 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4548(MAXA= 200000) NBOND= 3711(MAXB= 200000) -> NTHETA= 4476(MAXT= 400000) NGRP= 984(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4548 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4548 COOR: using atom subset. COOR: translation vector =( 7.559000 -9.793000 26.380000 ) 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 4548 CNSsolve> ! all new 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 4548 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 4548 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 84 atoms have been selected out of 4548 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 453 atoms have been selected out of 4548 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4095(MAXA= 200000) NBOND= 3409(MAXB= 200000) -> NTHETA= 4325(MAXT= 400000) NGRP= 833(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 195 atoms have been selected out of 4095 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4743(MAXA= 200000) NBOND= 3841(MAXB= 200000) -> NTHETA= 4541(MAXT= 400000) NGRP= 1049(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4743 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4743 COOR: using atom subset. COOR: translation vector =( 7.559000 -9.793000 45.236000 ) 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 4743 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 2 atoms have been selected out of 4743 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 4743 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 200 atoms have been selected out of 4743 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 606 atoms have been selected out of 4743 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4137(MAXA= 200000) NBOND= 3437(MAXB= 200000) -> NTHETA= 4339(MAXT= 400000) NGRP= 847(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 42 atoms have been selected out of 4137 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4785(MAXA= 200000) NBOND= 3869(MAXB= 200000) -> NTHETA= 4555(MAXT= 400000) NGRP= 1063(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4785 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4785 COOR: using atom subset. COOR: translation vector =( 7.559000 -9.793000 64.092000 ) 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 4785 CNSsolve> ! all new 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 4785 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 4785 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4785 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4785 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4137(MAXA= 200000) NBOND= 3437(MAXB= 200000) -> NTHETA= 4339(MAXT= 400000) NGRP= 847(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W235" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4137 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 9.06300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4785(MAXA= 200000) NBOND= 3869(MAXB= 200000) -> NTHETA= 4555(MAXT= 400000) NGRP= 1063(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4785 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4785 COOR: using atom subset. COOR: translation vector =( 7.559000 9.063000 -11.332000 ) 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 4785 CNSsolve> ! all new 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 4785 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 4785 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 4785 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 4785 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4152(MAXA= 200000) NBOND= 3447(MAXB= 200000) -> NTHETA= 4344(MAXT= 400000) NGRP= 852(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 4152 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4800(MAXA= 200000) NBOND= 3879(MAXB= 200000) -> NTHETA= 4560(MAXT= 400000) NGRP= 1068(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4800 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4800 COOR: using atom subset. COOR: translation vector =( 7.559000 9.063000 7.524000 ) 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 4800 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 2 atoms have been selected out of 4800 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 4800 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 197 atoms have been selected out of 4800 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 4800 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4203(MAXA= 200000) NBOND= 3481(MAXB= 200000) -> NTHETA= 4361(MAXT= 400000) NGRP= 869(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 4203 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4851(MAXA= 200000) NBOND= 3913(MAXB= 200000) -> NTHETA= 4577(MAXT= 400000) NGRP= 1085(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4851 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4851 COOR: using atom subset. COOR: translation vector =( 7.559000 9.063000 26.380000 ) 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 4851 CNSsolve> ! all new 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 4851 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 4851 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4851 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4851 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4203(MAXA= 200000) NBOND= 3481(MAXB= 200000) -> NTHETA= 4361(MAXT= 400000) NGRP= 869(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4203 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4851(MAXA= 200000) NBOND= 3913(MAXB= 200000) -> NTHETA= 4577(MAXT= 400000) NGRP= 1085(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4851 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4851 COOR: using atom subset. COOR: translation vector =( 7.559000 9.063000 45.236000 ) 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 4851 CNSsolve> ! all new 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 4851 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 4851 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4851 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4851 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4203(MAXA= 200000) NBOND= 3481(MAXB= 200000) -> NTHETA= 4361(MAXT= 400000) NGRP= 869(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4203 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4851(MAXA= 200000) NBOND= 3913(MAXB= 200000) -> NTHETA= 4577(MAXT= 400000) NGRP= 1085(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4851 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4851 COOR: using atom subset. COOR: translation vector =( 7.559000 9.063000 64.092000 ) 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 4851 CNSsolve> ! all new 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 4851 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 4851 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4851 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4851 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4203(MAXA= 200000) NBOND= 3481(MAXB= 200000) -> NTHETA= 4361(MAXT= 400000) NGRP= 869(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W245" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4203 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 26.4150 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -66.3610 (real) CNSsolve> while ($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 $YTRANS set to -47.5050 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4851(MAXA= 200000) NBOND= 3913(MAXB= 200000) -> NTHETA= 4577(MAXT= 400000) NGRP= 1085(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4851 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4851 COOR: using atom subset. COOR: translation vector =( 26.415000 -47.505000 -11.332000 ) 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 4851 CNSsolve> ! all new 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 4851 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 4851 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4851 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4851 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4203(MAXA= 200000) NBOND= 3481(MAXB= 200000) -> NTHETA= 4361(MAXT= 400000) NGRP= 869(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4203 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4851(MAXA= 200000) NBOND= 3913(MAXB= 200000) -> NTHETA= 4577(MAXT= 400000) NGRP= 1085(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4851 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4851 COOR: using atom subset. COOR: translation vector =( 26.415000 -47.505000 7.524000 ) 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 4851 CNSsolve> ! all new 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 4851 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 4851 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 196 atoms have been selected out of 4851 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 597 atoms have been selected out of 4851 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4254(MAXA= 200000) NBOND= 3515(MAXB= 200000) -> NTHETA= 4378(MAXT= 400000) NGRP= 886(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 51 atoms have been selected out of 4254 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 4902(MAXA= 200000) NBOND= 3947(MAXB= 200000) -> NTHETA= 4594(MAXT= 400000) NGRP= 1102(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4902 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4902 COOR: using atom subset. COOR: translation vector =( 26.415000 -47.505000 26.380000 ) 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 4902 CNSsolve> ! all new 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: 38 atoms have been selected out of 4902 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 4902 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 128 atoms have been selected out of 4902 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 498 atoms have been selected out of 4902 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4404(MAXA= 200000) NBOND= 3615(MAXB= 200000) -> NTHETA= 4428(MAXT= 400000) NGRP= 936(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 150 atoms have been selected out of 4404 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5052(MAXA= 200000) NBOND= 4047(MAXB= 200000) -> NTHETA= 4644(MAXT= 400000) NGRP= 1152(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5052 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5052 COOR: using atom subset. COOR: translation vector =( 26.415000 -47.505000 45.236000 ) 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 5052 CNSsolve> ! all new 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 5052 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 5052 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 172 atoms have been selected out of 5052 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 540 atoms have been selected out of 5052 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4512(MAXA= 200000) NBOND= 3687(MAXB= 200000) -> NTHETA= 4464(MAXT= 400000) NGRP= 972(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 108 atoms have been selected out of 4512 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5160(MAXA= 200000) NBOND= 4119(MAXB= 200000) -> NTHETA= 4680(MAXT= 400000) NGRP= 1188(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5160 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5160 COOR: using atom subset. COOR: translation vector =( 26.415000 -47.505000 64.092000 ) 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 5160 CNSsolve> ! all new 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 5160 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 5160 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5160 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5160 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4512(MAXA= 200000) NBOND= 3687(MAXB= 200000) -> NTHETA= 4464(MAXT= 400000) NGRP= 972(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W315" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4512 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -28.6490 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5160(MAXA= 200000) NBOND= 4119(MAXB= 200000) -> NTHETA= 4680(MAXT= 400000) NGRP= 1188(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5160 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5160 COOR: using atom subset. COOR: translation vector =( 26.415000 -28.649000 -11.332000 ) 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 5160 CNSsolve> ! all new 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 5160 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 5160 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5160 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5160 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4512(MAXA= 200000) NBOND= 3687(MAXB= 200000) -> NTHETA= 4464(MAXT= 400000) NGRP= 972(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4512 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5160(MAXA= 200000) NBOND= 4119(MAXB= 200000) -> NTHETA= 4680(MAXT= 400000) NGRP= 1188(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5160 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5160 COOR: using atom subset. COOR: translation vector =( 26.415000 -28.649000 7.524000 ) 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 5160 CNSsolve> ! all new 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: 23 atoms have been selected out of 5160 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 5160 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 148 atoms have been selected out of 5160 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 513 atoms have been selected out of 5160 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4647(MAXA= 200000) NBOND= 3777(MAXB= 200000) -> NTHETA= 4509(MAXT= 400000) NGRP= 1017(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 135 atoms have been selected out of 4647 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5295(MAXA= 200000) NBOND= 4209(MAXB= 200000) -> NTHETA= 4725(MAXT= 400000) NGRP= 1233(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5295 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5295 COOR: using atom subset. COOR: translation vector =( 26.415000 -28.649000 26.380000 ) 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 5295 CNSsolve> ! all new 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: 81 atoms have been selected out of 5295 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 5295 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 75 atoms have been selected out of 5295 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 468 atoms have been selected out of 5295 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4827(MAXA= 200000) NBOND= 3897(MAXB= 200000) -> NTHETA= 4569(MAXT= 400000) NGRP= 1077(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 180 atoms have been selected out of 4827 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5475(MAXA= 200000) NBOND= 4329(MAXB= 200000) -> NTHETA= 4785(MAXT= 400000) NGRP= 1293(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5475 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5475 COOR: using atom subset. COOR: translation vector =( 26.415000 -28.649000 45.236000 ) 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 5475 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 27 atoms have been selected out of 5475 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 5475 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 140 atoms have been selected out of 5475 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 501 atoms have been selected out of 5475 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4974(MAXA= 200000) NBOND= 3995(MAXB= 200000) -> NTHETA= 4618(MAXT= 400000) NGRP= 1126(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 147 atoms have been selected out of 4974 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5622(MAXA= 200000) NBOND= 4427(MAXB= 200000) -> NTHETA= 4834(MAXT= 400000) NGRP= 1342(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5622 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5622 COOR: using atom subset. COOR: translation vector =( 26.415000 -28.649000 64.092000 ) 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 5622 CNSsolve> ! all new 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 5622 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 5622 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5622 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5622 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4974(MAXA= 200000) NBOND= 3995(MAXB= 200000) -> NTHETA= 4618(MAXT= 400000) NGRP= 1126(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W325" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 4974 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -9.79300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5622(MAXA= 200000) NBOND= 4427(MAXB= 200000) -> NTHETA= 4834(MAXT= 400000) NGRP= 1342(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5622 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5622 COOR: using atom subset. COOR: translation vector =( 26.415000 -9.793000 -11.332000 ) 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 5622 CNSsolve> ! all new 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 5622 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 5622 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 157 atoms have been selected out of 5622 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 510 atoms have been selected out of 5622 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5112(MAXA= 200000) NBOND= 4087(MAXB= 200000) -> NTHETA= 4664(MAXT= 400000) NGRP= 1172(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 138 atoms have been selected out of 5112 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 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> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5760 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5760 COOR: using atom subset. COOR: translation vector =( 26.415000 -9.793000 7.524000 ) 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 5760 CNSsolve> ! all new 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 5760 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 5760 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 83 atoms have been selected out of 5760 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 435 atoms have been selected out of 5760 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5325(MAXA= 200000) NBOND= 4229(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1243(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 213 atoms have been selected out of 5325 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 5973(MAXA= 200000) NBOND= 4661(MAXB= 200000) -> NTHETA= 4951(MAXT= 400000) NGRP= 1459(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5973 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5973 COOR: using atom subset. COOR: translation vector =( 26.415000 -9.793000 26.380000 ) 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 5973 CNSsolve> ! all new 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: 52 atoms have been selected out of 5973 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 5973 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 101 atoms have been selected out of 5973 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 459 atoms have been selected out of 5973 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5514(MAXA= 200000) NBOND= 4355(MAXB= 200000) -> NTHETA= 4798(MAXT= 400000) NGRP= 1306(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 189 atoms have been selected out of 5514 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6162(MAXA= 200000) NBOND= 4787(MAXB= 200000) -> NTHETA= 5014(MAXT= 400000) NGRP= 1522(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6162 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6162 COOR: using atom subset. COOR: translation vector =( 26.415000 -9.793000 45.236000 ) 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 6162 CNSsolve> ! all new 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 6162 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 6162 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 201 atoms have been selected out of 6162 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 603 atoms have been selected out of 6162 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5559(MAXA= 200000) NBOND= 4385(MAXB= 200000) -> NTHETA= 4813(MAXT= 400000) NGRP= 1321(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 45 atoms have been selected out of 5559 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6207(MAXA= 200000) NBOND= 4817(MAXB= 200000) -> NTHETA= 5029(MAXT= 400000) NGRP= 1537(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6207 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6207 COOR: using atom subset. COOR: translation vector =( 26.415000 -9.793000 64.092000 ) 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 6207 CNSsolve> ! all new 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 6207 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 6207 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6207 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6207 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5559(MAXA= 200000) NBOND= 4385(MAXB= 200000) -> NTHETA= 4813(MAXT= 400000) NGRP= 1321(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W335" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5559 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 9.06300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6207(MAXA= 200000) NBOND= 4817(MAXB= 200000) -> NTHETA= 5029(MAXT= 400000) NGRP= 1537(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6207 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6207 COOR: using atom subset. COOR: translation vector =( 26.415000 9.063000 -11.332000 ) 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 6207 CNSsolve> ! all new 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 6207 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 6207 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 6207 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 6207 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5574(MAXA= 200000) NBOND= 4395(MAXB= 200000) -> NTHETA= 4818(MAXT= 400000) NGRP= 1326(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 5574 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6222(MAXA= 200000) NBOND= 4827(MAXB= 200000) -> NTHETA= 5034(MAXT= 400000) NGRP= 1542(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6222 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6222 COOR: using atom subset. COOR: translation vector =( 26.415000 9.063000 7.524000 ) 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 6222 CNSsolve> ! all new 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 6222 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 6222 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 186 atoms have been selected out of 6222 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 579 atoms have been selected out of 6222 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 69 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 26.415000 9.063000 26.380000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 26.415000 9.063000 45.236000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 26.415000 9.063000 64.092000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W345" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 45.2710 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -66.3610 (real) CNSsolve> while ($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 $YTRANS set to -47.5050 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -47.505000 -11.332000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -47.505000 7.524000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -47.505000 26.380000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -47.505000 45.236000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -47.505000 64.092000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W415" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -28.6490 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -28.649000 -11.332000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -28.649000 7.524000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -28.649000 26.380000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -28.649000 45.236000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -28.649000 64.092000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W425" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -9.79300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -9.793000 -11.332000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -9.793000 7.524000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -9.793000 26.380000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -9.793000 45.236000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 -9.793000 64.092000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W435" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 9.06300 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -30.1880 (real) CNSsolve> while ($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 $ZTRANS set to -11.3320 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 9.063000 -11.332000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 7.52400 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 9.063000 7.524000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 26.3800 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 9.063000 26.380000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 45.2360 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 9.063000 45.236000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 64.0920 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$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= 6291(MAXA= 200000) NBOND= 4873(MAXB= 200000) -> NTHETA= 5057(MAXT= 400000) NGRP= 1565(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6291 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6291 COOR: using atom subset. COOR: translation vector =( 45.271000 9.063000 64.092000 ) 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 6291 CNSsolve> ! all new 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 6291 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 6291 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6291 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6291 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W445" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5643 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5643 atoms have been selected out of 5643 CNSsolve>show min (store1) (segid w*) SELRPN: 3663 atoms have been selected out of 5643 SHOW: minimum of selected elements = 1981.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3663 atoms have been selected out of 5643 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3663 atoms have been selected out of 5643 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3663 atoms have been selected out of 5643 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5643 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5643(MAXA= 200000) NBOND= 4441(MAXB= 200000) -> NTHETA= 4841(MAXT= 400000) NGRP= 1349(MAXGRP= 200000) -> NPHI= 3098(MAXP= 400000) NIMPHI= 1021(MAXIMP= 200000) -> NNB= 852(MAXNB= 200000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") CNSsolve>! write coordinates sele= (all) output =$filename end CNSsolve> CNSsolve>set echo on message on end CNSsolve> do (segid = " ") (segid "PROT") SELRPN: 1980 atoms have been selected out of 5643 CNSsolve> CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec end CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_11_waterIni.pdb" (string) CNSsolve> write coordinates output = $waternam0 end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB_w/resa_11_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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 3 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 2 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 17 and name C ) (resid 18 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 18 and name N ) (resid 18 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 18 and name C ) (resid 19 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 19 and name N ) (resid 19 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 22 and name C ) (resid 23 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 23 and name N ) (resid 23 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 23 and name C ) (resid 24 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 24 and name N ) (resid 24 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 31 and name C ) (resid 32 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 32 and name N ) (resid 32 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 37 and name C ) (resid 38 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 38 and name N ) (resid 38 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 38 and name C ) (resid 39 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 39 and name N ) (resid 39 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 41 and name C ) (resid 42 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 42 and name N ) (resid 42 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 42 and name C ) (resid 43 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 43 and name N ) (resid 43 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 43 and name C ) (resid 44 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 44 and name N ) (resid 44 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 44 and name C ) (resid 45 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 45 and name N ) (resid 45 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 48 and name C ) (resid 49 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 49 and name N ) (resid 49 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 49 and name C ) (resid 50 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 50 and name N ) (resid 50 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 50 and name C ) (resid 51 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 51 and name N ) (resid 51 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 51 and name C ) (resid 52 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 52 and name N ) (resid 52 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 52 and name C ) (resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 53 and name N ) (resid 53 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 73 and name C ) (resid 74 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 74 and name N ) (resid 74 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 74 and name C ) (resid 75 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 75 and name N ) (resid 75 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 75 and name C ) (resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 76 and name N ) (resid 76 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 83 and name C ) (resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 84 and name N ) (resid 84 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 84 and name C ) (resid 85 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 85 and name N ) (resid 85 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 85 and name C ) (resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 86 and name N ) (resid 86 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 87 and name C ) (resid 88 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 88 and name N ) (resid 88 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 88 and name C ) (resid 89 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 89 and name N ) (resid 89 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 89 and name C ) (resid 90 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 90 and name N ) (resid 90 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 90 and name C ) (resid 91 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 91 and name N ) (resid 91 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 98 and name C ) (resid 99 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 99 and name N ) (resid 99 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 99 and name C ) (resid 100 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 100 and name N ) (resid 100 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 100 and name C ) (resid 101 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 101 and name N ) (resid 101 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 101 and name C ) (resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 102 and name N ) (resid 102 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 106 and name C ) (resid 107 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 107 and name N ) (resid 107 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 107 and name C ) (resid 108 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 108 and name N ) (resid 108 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 108 and name C ) (resid 109 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 109 and name N ) (resid 109 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 109 and name C ) (resid 110 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 110 and name N ) (resid 110 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 110 and name C ) (resid 111 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 111 and name N ) (resid 111 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 111 and name C ) (resid 112 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 112 and name N ) (resid 112 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 112 and name C ) (resid 113 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 113 and name N ) (resid 113 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 113 and name C ) (resid 114 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 114 and name N ) (resid 114 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 114 and name C ) (resid 115 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 115 and name N ) (resid 115 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 115 and name C ) (resid 116 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 116 and name N ) (resid 116 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 116 and name C ) (resid 117 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 117 and name N ) (resid 117 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 117 and name C ) (resid 118 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 118 and name N ) (resid 118 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 118 and name C ) (resid 119 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 119 and name N ) (resid 119 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 119 and name C ) (resid 120 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 120 and name N ) (resid 120 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 120 and name C ) (resid 121 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 121 and name N ) (resid 121 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 121 and name C ) (resid 122 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 122 and name N ) (resid 122 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 122 and name C ) (resid 123 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 123 and name N ) (resid 123 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 123 and name C ) (resid 124 and name N ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 DIHEDRAL> assign (resid 124 and name N ) (resid 124 and name CA ) SELRPN: 1 atoms have been selected out of 5643 SELRPN: 1 atoms have been selected out of 5643 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 5643 SELRPN: 1 atoms have been selected out of 5643 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: 3663 atoms have been selected out of 5643 SELRPN: 3663 atoms have been selected out of 5643 SELRPN: 3663 atoms have been selected out of 5643 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 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 5643 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10989 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9765 exclusions and 5057 interactions(1-4) NBONDS: found 559873 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7696.985 grad(E)=10.354 E(BOND)=17.190 E(ANGL)=14.159 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=759.392 E(ELEC)=-9249.708 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7785.928 grad(E)=8.736 E(BOND)=21.567 E(ANGL)=20.690 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=751.148 E(ELEC)=-9341.315 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7924.091 grad(E)=7.947 E(BOND)=109.304 E(ANGL)=148.460 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=723.232 E(ELEC)=-9667.069 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8091.850 grad(E)=6.386 E(BOND)=232.723 E(ANGL)=72.398 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=702.621 E(ELEC)=-9861.573 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8168.412 grad(E)=6.892 E(BOND)=474.746 E(ANGL)=23.615 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=678.988 E(ELEC)=-10107.744 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8411.863 grad(E)=6.310 E(BOND)=518.197 E(ANGL)=26.627 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=679.857 E(ELEC)=-10398.526 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8567.166 grad(E)=8.891 E(BOND)=838.571 E(ANGL)=51.246 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=696.618 E(ELEC)=-10915.582 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-8947.406 grad(E)=12.005 E(BOND)=703.734 E(ANGL)=115.940 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=747.568 E(ELEC)=-11276.631 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8948.456 grad(E)=11.513 E(BOND)=703.123 E(ANGL)=101.814 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=743.586 E(ELEC)=-11258.962 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9364.388 grad(E)=9.341 E(BOND)=666.286 E(ANGL)=92.310 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=788.054 E(ELEC)=-11673.020 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9364.727 grad(E)=9.156 E(BOND)=663.388 E(ANGL)=85.830 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=786.032 E(ELEC)=-11661.960 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9532.790 grad(E)=7.477 E(BOND)=394.941 E(ANGL)=63.559 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=776.257 E(ELEC)=-11529.529 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9540.065 grad(E)=6.469 E(BOND)=427.157 E(ANGL)=45.390 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=777.554 E(ELEC)=-11552.148 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9618.327 grad(E)=5.565 E(BOND)=332.120 E(ANGL)=27.051 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=774.931 E(ELEC)=-11514.411 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9634.814 grad(E)=6.164 E(BOND)=283.755 E(ANGL)=33.379 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=773.504 E(ELEC)=-11487.432 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9696.676 grad(E)=6.639 E(BOND)=213.753 E(ANGL)=112.911 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=760.406 E(ELEC)=-11545.728 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9698.973 grad(E)=6.118 E(BOND)=222.663 E(ANGL)=90.605 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=762.241 E(ELEC)=-11536.463 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9796.725 grad(E)=5.843 E(BOND)=178.197 E(ANGL)=84.491 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=755.689 E(ELEC)=-11577.084 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-9883.456 grad(E)=7.343 E(BOND)=184.895 E(ANGL)=81.937 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=751.833 E(ELEC)=-11664.103 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- NBONDS: found 560207 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10099.022 grad(E)=7.763 E(BOND)=317.038 E(ANGL)=57.220 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=725.218 E(ELEC)=-11960.480 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10105.209 grad(E)=8.495 E(BOND)=360.305 E(ANGL)=69.951 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=722.942 E(ELEC)=-12020.388 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10195.155 grad(E)=8.025 E(BOND)=714.786 E(ANGL)=71.444 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=691.385 E(ELEC)=-12434.752 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10245.222 grad(E)=5.741 E(BOND)=542.941 E(ANGL)=30.499 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=700.107 E(ELEC)=-12280.751 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10292.949 grad(E)=5.356 E(BOND)=477.530 E(ANGL)=28.386 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=697.542 E(ELEC)=-12258.388 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10328.778 grad(E)=6.105 E(BOND)=396.785 E(ANGL)=35.702 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=693.608 E(ELEC)=-12216.855 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10378.227 grad(E)=7.475 E(BOND)=334.939 E(ANGL)=91.736 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=706.506 E(ELEC)=-12273.390 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10389.484 grad(E)=6.144 E(BOND)=347.484 E(ANGL)=55.907 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=701.969 E(ELEC)=-12256.826 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10457.579 grad(E)=6.319 E(BOND)=327.266 E(ANGL)=72.412 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=723.307 E(ELEC)=-12342.546 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10464.491 grad(E)=6.909 E(BOND)=332.305 E(ANGL)=87.581 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=735.523 E(ELEC)=-12381.883 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10529.173 grad(E)=5.759 E(BOND)=299.203 E(ANGL)=41.451 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=750.407 E(ELEC)=-12382.216 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10529.802 grad(E)=5.556 E(BOND)=301.005 E(ANGL)=40.441 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=748.956 E(ELEC)=-12382.187 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10570.119 grad(E)=5.324 E(BOND)=300.222 E(ANGL)=35.148 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=752.263 E(ELEC)=-12419.734 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-10643.291 grad(E)=6.643 E(BOND)=348.718 E(ANGL)=51.630 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=769.611 E(ELEC)=-12575.232 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- NBONDS: found 560666 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-10687.624 grad(E)=8.948 E(BOND)=525.341 E(ANGL)=135.224 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=796.687 E(ELEC)=-12906.859 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-10716.219 grad(E)=6.657 E(BOND)=445.111 E(ANGL)=73.938 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=784.761 E(ELEC)=-12782.011 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10820.023 grad(E)=6.012 E(BOND)=408.986 E(ANGL)=55.766 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=802.602 E(ELEC)=-12849.359 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-10853.754 grad(E)=7.399 E(BOND)=399.583 E(ANGL)=73.581 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=822.736 E(ELEC)=-12911.635 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10919.260 grad(E)=8.194 E(BOND)=465.284 E(ANGL)=109.798 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=902.352 E(ELEC)=-13158.675 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-10954.518 grad(E)=6.256 E(BOND)=419.434 E(ANGL)=66.840 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=872.059 E(ELEC)=-13074.833 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-11004.273 grad(E)=5.437 E(BOND)=360.987 E(ANGL)=41.179 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=883.735 E(ELEC)=-13052.156 | | E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- 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 5643 CNSsolve> do (refx=x) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refy=y) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refz=z) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2208 atoms have been selected out of 5643 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16929 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9765 exclusions and 5057 interactions(1-4) NBONDS: found 560872 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.273 grad(E)=5.437 E(BOND)=360.987 E(ANGL)=41.179 | | E(DIHE)=755.483 E(IMPR)=0.185 E(VDW )=883.735 E(ELEC)=-13052.156 | | E(HARM)=0.000 E(CDIH)=0.004 E(NOE )=6.310 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11013.965 grad(E)=5.108 E(BOND)=357.772 E(ANGL)=40.431 | | E(DIHE)=755.247 E(IMPR)=0.185 E(VDW )=881.636 E(ELEC)=-13055.445 | | E(HARM)=0.001 E(CDIH)=0.004 E(NOE )=6.205 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11073.491 grad(E)=3.252 E(BOND)=349.176 E(ANGL)=40.421 | | E(DIHE)=753.141 E(IMPR)=0.209 E(VDW )=863.124 E(ELEC)=-13085.040 | | E(HARM)=0.141 E(CDIH)=0.017 E(NOE )=5.319 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-11085.495 grad(E)=4.048 E(BOND)=364.715 E(ANGL)=47.536 | | E(DIHE)=751.704 E(IMPR)=0.255 E(VDW )=850.677 E(ELEC)=-13105.571 | | E(HARM)=0.373 E(CDIH)=0.042 E(NOE )=4.771 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-11162.167 grad(E)=3.221 E(BOND)=345.504 E(ANGL)=50.379 | | E(DIHE)=749.118 E(IMPR)=0.616 E(VDW )=823.559 E(ELEC)=-13136.091 | | E(HARM)=1.047 E(CDIH)=0.144 E(NOE )=3.557 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-11236.966 grad(E)=5.121 E(BOND)=375.030 E(ANGL)=76.383 | | E(DIHE)=743.218 E(IMPR)=2.772 E(VDW )=766.193 E(ELEC)=-13208.092 | | E(HARM)=4.918 E(CDIH)=0.993 E(NOE )=1.620 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-11365.723 grad(E)=6.108 E(BOND)=383.470 E(ANGL)=139.635 | | E(DIHE)=734.635 E(IMPR)=10.638 E(VDW )=689.744 E(ELEC)=-13342.724 | | E(HARM)=16.865 E(CDIH)=1.270 E(NOE )=0.744 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-11368.594 grad(E)=5.277 E(BOND)=368.992 E(ANGL)=127.748 | | E(DIHE)=735.666 E(IMPR)=9.327 E(VDW )=698.366 E(ELEC)=-13325.517 | | E(HARM)=14.836 E(CDIH)=1.196 E(NOE )=0.794 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-11491.464 grad(E)=4.572 E(BOND)=351.176 E(ANGL)=212.282 | | E(DIHE)=727.320 E(IMPR)=21.114 E(VDW )=647.690 E(ELEC)=-13485.899 | | E(HARM)=32.688 E(CDIH)=1.430 E(NOE )=0.735 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11492.101 grad(E)=4.252 E(BOND)=346.411 E(ANGL)=204.780 | | E(DIHE)=727.831 E(IMPR)=20.175 E(VDW )=650.564 E(ELEC)=-13475.198 | | E(HARM)=31.228 E(CDIH)=1.372 E(NOE )=0.737 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11566.161 grad(E)=3.734 E(BOND)=360.621 E(ANGL)=244.309 | | E(DIHE)=723.914 E(IMPR)=28.729 E(VDW )=623.398 E(ELEC)=-13593.376 | | E(HARM)=45.016 E(CDIH)=0.451 E(NOE )=0.776 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11566.530 grad(E)=3.483 E(BOND)=355.756 E(ANGL)=240.798 | | E(DIHE)=724.161 E(IMPR)=28.118 E(VDW )=625.015 E(ELEC)=-13585.629 | | E(HARM)=44.007 E(CDIH)=0.470 E(NOE )=0.773 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-11623.887 grad(E)=2.952 E(BOND)=375.874 E(ANGL)=246.168 | | E(DIHE)=722.705 E(IMPR)=32.241 E(VDW )=606.489 E(ELEC)=-13660.519 | | E(HARM)=52.203 E(CDIH)=0.080 E(NOE )=0.872 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-11625.462 grad(E)=3.443 E(BOND)=387.399 E(ANGL)=248.770 | | E(DIHE)=722.424 E(IMPR)=33.098 E(VDW )=603.096 E(ELEC)=-13675.176 | | E(HARM)=53.966 E(CDIH)=0.062 E(NOE )=0.900 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-11679.815 grad(E)=3.469 E(BOND)=425.468 E(ANGL)=249.429 | | E(DIHE)=720.462 E(IMPR)=36.213 E(VDW )=584.576 E(ELEC)=-13761.085 | | E(HARM)=63.824 E(CDIH)=0.004 E(NOE )=1.294 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11679.946 grad(E)=3.308 E(BOND)=421.602 E(ANGL)=248.945 | | E(DIHE)=720.554 E(IMPR)=36.055 E(VDW )=585.376 E(ELEC)=-13757.067 | | E(HARM)=63.315 E(CDIH)=0.004 E(NOE )=1.271 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-11745.268 grad(E)=3.063 E(BOND)=425.165 E(ANGL)=231.494 | | E(DIHE)=719.347 E(IMPR)=36.841 E(VDW )=569.979 E(ELEC)=-13801.442 | | E(HARM)=71.778 E(CDIH)=0.057 E(NOE )=1.513 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-11752.254 grad(E)=4.134 E(BOND)=440.771 E(ANGL)=230.291 | | E(DIHE)=718.855 E(IMPR)=37.375 E(VDW )=563.914 E(ELEC)=-13821.449 | | E(HARM)=76.210 E(CDIH)=0.111 E(NOE )=1.667 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-11828.590 grad(E)=3.294 E(BOND)=409.324 E(ANGL)=223.717 | | E(DIHE)=718.094 E(IMPR)=37.804 E(VDW )=551.662 E(ELEC)=-13862.193 | | E(HARM)=91.011 E(CDIH)=0.119 E(NOE )=1.872 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11828.829 grad(E)=3.469 E(BOND)=410.153 E(ANGL)=224.525 | | E(DIHE)=718.071 E(IMPR)=37.871 E(VDW )=551.124 E(ELEC)=-13864.598 | | E(HARM)=92.015 E(CDIH)=0.123 E(NOE )=1.887 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-11876.770 grad(E)=3.377 E(BOND)=376.762 E(ANGL)=224.477 | | E(DIHE)=716.667 E(IMPR)=37.165 E(VDW )=544.148 E(ELEC)=-13881.861 | | E(HARM)=104.033 E(CDIH)=0.161 E(NOE )=1.679 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11877.152 grad(E)=3.107 E(BOND)=376.102 E(ANGL)=223.856 | | E(DIHE)=716.768 E(IMPR)=37.193 E(VDW )=544.582 E(ELEC)=-13880.453 | | E(HARM)=102.961 E(CDIH)=0.146 E(NOE )=1.694 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11923.154 grad(E)=2.771 E(BOND)=355.203 E(ANGL)=211.202 | | E(DIHE)=715.206 E(IMPR)=35.719 E(VDW )=540.278 E(ELEC)=-13893.890 | | E(HARM)=111.676 E(CDIH)=0.126 E(NOE )=1.325 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11925.264 grad(E)=3.347 E(BOND)=357.074 E(ANGL)=209.774 | | E(DIHE)=714.814 E(IMPR)=35.413 E(VDW )=539.488 E(ELEC)=-13897.448 | | E(HARM)=114.226 E(CDIH)=0.155 E(NOE )=1.238 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11978.127 grad(E)=3.055 E(BOND)=359.242 E(ANGL)=195.356 | | E(DIHE)=712.202 E(IMPR)=33.214 E(VDW )=537.093 E(ELEC)=-13942.303 | | E(HARM)=126.081 E(CDIH)=0.104 E(NOE )=0.882 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-11978.635 grad(E)=3.340 E(BOND)=362.951 E(ANGL)=195.114 | | E(DIHE)=711.934 E(IMPR)=33.035 E(VDW )=537.026 E(ELEC)=-13947.168 | | E(HARM)=127.516 E(CDIH)=0.102 E(NOE )=0.855 | ------------------------------------------------------------------------------- NBONDS: found 561098 intra-atom interactions --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12029.760 grad(E)=3.203 E(BOND)=376.652 E(ANGL)=191.562 | | E(DIHE)=707.788 E(IMPR)=31.309 E(VDW )=535.083 E(ELEC)=-14015.176 | | E(HARM)=142.054 E(CDIH)=0.125 E(NOE )=0.842 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12029.812 grad(E)=3.111 E(BOND)=375.144 E(ANGL)=191.257 | | E(DIHE)=707.911 E(IMPR)=31.342 E(VDW )=535.087 E(ELEC)=-14013.070 | | E(HARM)=141.557 E(CDIH)=0.124 E(NOE )=0.838 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12063.921 grad(E)=3.269 E(BOND)=398.486 E(ANGL)=192.737 | | E(DIHE)=704.043 E(IMPR)=30.416 E(VDW )=537.136 E(ELEC)=-14081.977 | | E(HARM)=154.133 E(CDIH)=0.021 E(NOE )=1.084 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12065.579 grad(E)=2.695 E(BOND)=388.636 E(ANGL)=190.942 | | E(DIHE)=704.711 E(IMPR)=30.518 E(VDW )=536.577 E(ELEC)=-14069.745 | | E(HARM)=151.736 E(CDIH)=0.018 E(NOE )=1.028 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12095.916 grad(E)=2.410 E(BOND)=401.234 E(ANGL)=190.534 | | E(DIHE)=702.347 E(IMPR)=30.090 E(VDW )=540.258 E(ELEC)=-14120.482 | | E(HARM)=158.748 E(CDIH)=0.101 E(NOE )=1.254 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12096.887 grad(E)=2.795 E(BOND)=408.248 E(ANGL)=191.339 | | E(DIHE)=701.853 E(IMPR)=30.040 E(VDW )=541.168 E(ELEC)=-14131.351 | | E(HARM)=160.364 E(CDIH)=0.145 E(NOE )=1.306 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12137.894 grad(E)=2.558 E(BOND)=405.270 E(ANGL)=189.660 | | E(DIHE)=698.603 E(IMPR)=29.876 E(VDW )=546.734 E(ELEC)=-14179.074 | | E(HARM)=169.161 E(CDIH)=0.183 E(NOE )=1.693 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0002 ----------------------- | Etotal =-12142.293 grad(E)=3.356 E(BOND)=413.718 E(ANGL)=192.056 | | E(DIHE)=697.215 E(IMPR)=29.965 E(VDW )=549.760 E(ELEC)=-14200.726 | | E(HARM)=173.613 E(CDIH)=0.204 E(NOE )=1.901 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12192.686 grad(E)=2.885 E(BOND)=396.266 E(ANGL)=193.628 | | E(DIHE)=693.099 E(IMPR)=30.882 E(VDW )=560.811 E(ELEC)=-14258.817 | | E(HARM)=188.597 E(CDIH)=0.253 E(NOE )=2.595 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12193.313 grad(E)=3.174 E(BOND)=397.681 E(ANGL)=195.322 | | E(DIHE)=692.640 E(IMPR)=31.064 E(VDW )=562.428 E(ELEC)=-14266.093 | | E(HARM)=190.687 E(CDIH)=0.261 E(NOE )=2.697 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12228.136 grad(E)=3.240 E(BOND)=394.183 E(ANGL)=202.729 | | E(DIHE)=689.932 E(IMPR)=32.827 E(VDW )=576.767 E(ELEC)=-14335.041 | | E(HARM)=207.362 E(CDIH)=0.042 E(NOE )=3.064 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12229.842 grad(E)=2.688 E(BOND)=388.930 E(ANGL)=199.972 | | E(DIHE)=690.375 E(IMPR)=32.456 E(VDW )=573.961 E(ELEC)=-14322.750 | | E(HARM)=204.169 E(CDIH)=0.051 E(NOE )=2.994 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12259.580 grad(E)=2.340 E(BOND)=379.653 E(ANGL)=197.358 | | E(DIHE)=688.873 E(IMPR)=33.286 E(VDW )=581.134 E(ELEC)=-14356.009 | | E(HARM)=213.363 E(CDIH)=0.002 E(NOE )=2.761 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12261.200 grad(E)=2.776 E(BOND)=382.291 E(ANGL)=197.887 | | E(DIHE)=688.448 E(IMPR)=33.575 E(VDW )=583.466 E(ELEC)=-14365.829 | | E(HARM)=216.266 E(CDIH)=0.001 E(NOE )=2.697 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refy=y) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refz=z) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16929 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12477.465 grad(E)=2.898 E(BOND)=382.291 E(ANGL)=197.887 | | E(DIHE)=688.448 E(IMPR)=33.575 E(VDW )=583.466 E(ELEC)=-14365.829 | | E(HARM)=0.000 E(CDIH)=0.001 E(NOE )=2.697 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12486.372 grad(E)=2.315 E(BOND)=379.464 E(ANGL)=196.341 | | E(DIHE)=688.248 E(IMPR)=33.639 E(VDW )=582.528 E(ELEC)=-14369.242 | | E(HARM)=0.005 E(CDIH)=0.002 E(NOE )=2.644 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-12500.329 grad(E)=2.208 E(BOND)=384.507 E(ANGL)=193.288 | | E(DIHE)=687.550 E(IMPR)=33.885 E(VDW )=579.292 E(ELEC)=-14381.434 | | E(HARM)=0.106 E(CDIH)=0.015 E(NOE )=2.461 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12521.407 grad(E)=1.710 E(BOND)=386.036 E(ANGL)=190.733 | | E(DIHE)=686.952 E(IMPR)=34.487 E(VDW )=576.361 E(ELEC)=-14398.448 | | E(HARM)=0.282 E(CDIH)=0.028 E(NOE )=2.162 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-12532.572 grad(E)=2.699 E(BOND)=401.701 E(ANGL)=191.487 | | E(DIHE)=686.180 E(IMPR)=35.477 E(VDW )=572.610 E(ELEC)=-14422.783 | | E(HARM)=0.815 E(CDIH)=0.142 E(NOE )=1.799 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12568.825 grad(E)=2.359 E(BOND)=405.505 E(ANGL)=202.711 | | E(DIHE)=685.478 E(IMPR)=38.284 E(VDW )=567.056 E(ELEC)=-14471.914 | | E(HARM)=2.573 E(CDIH)=0.211 E(NOE )=1.270 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12569.397 grad(E)=2.667 E(BOND)=408.879 E(ANGL)=205.691 | | E(DIHE)=685.408 E(IMPR)=38.741 E(VDW )=566.421 E(ELEC)=-14478.906 | | E(HARM)=2.927 E(CDIH)=0.226 E(NOE )=1.216 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12599.890 grad(E)=2.580 E(BOND)=413.438 E(ANGL)=235.613 | | E(DIHE)=683.870 E(IMPR)=43.383 E(VDW )=561.290 E(ELEC)=-14545.399 | | E(HARM)=6.779 E(CDIH)=0.194 E(NOE )=0.943 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12600.621 grad(E)=2.211 E(BOND)=409.707 E(ANGL)=230.380 | | E(DIHE)=684.052 E(IMPR)=42.707 E(VDW )=561.801 E(ELEC)=-14536.580 | | E(HARM)=6.151 E(CDIH)=0.194 E(NOE )=0.968 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12624.227 grad(E)=1.910 E(BOND)=405.061 E(ANGL)=248.015 | | E(DIHE)=683.040 E(IMPR)=46.124 E(VDW )=562.959 E(ELEC)=-14579.589 | | E(HARM)=9.198 E(CDIH)=0.060 E(NOE )=0.904 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-12624.470 grad(E)=2.109 E(BOND)=406.359 E(ANGL)=250.423 | | E(DIHE)=682.931 E(IMPR)=46.532 E(VDW )=563.158 E(ELEC)=-14584.418 | | E(HARM)=9.596 E(CDIH)=0.050 E(NOE )=0.899 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-12647.698 grad(E)=2.146 E(BOND)=401.874 E(ANGL)=265.419 | | E(DIHE)=681.901 E(IMPR)=50.118 E(VDW )=566.470 E(ELEC)=-14627.992 | | E(HARM)=13.542 E(CDIH)=0.057 E(NOE )=0.914 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12647.818 grad(E)=2.306 E(BOND)=402.745 E(ANGL)=266.922 | | E(DIHE)=681.824 E(IMPR)=50.409 E(VDW )=566.774 E(ELEC)=-14631.369 | | E(HARM)=13.893 E(CDIH)=0.065 E(NOE )=0.918 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12674.164 grad(E)=1.968 E(BOND)=399.340 E(ANGL)=282.982 | | E(DIHE)=680.000 E(IMPR)=54.057 E(VDW )=571.060 E(ELEC)=-14682.056 | | E(HARM)=19.420 E(CDIH)=0.000 E(NOE )=1.031 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-12674.598 grad(E)=2.229 E(BOND)=401.008 E(ANGL)=286.293 | | E(DIHE)=679.753 E(IMPR)=54.615 E(VDW )=571.793 E(ELEC)=-14689.467 | | E(HARM)=20.351 E(CDIH)=0.000 E(NOE )=1.056 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12700.134 grad(E)=2.219 E(BOND)=407.881 E(ANGL)=301.628 | | E(DIHE)=677.675 E(IMPR)=58.174 E(VDW )=576.110 E(ELEC)=-14750.568 | | E(HARM)=27.734 E(CDIH)=0.067 E(NOE )=1.166 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12700.145 grad(E)=2.266 E(BOND)=408.382 E(ANGL)=302.097 | | E(DIHE)=677.635 E(IMPR)=58.254 E(VDW )=576.216 E(ELEC)=-14751.881 | | E(HARM)=27.912 E(CDIH)=0.071 E(NOE )=1.169 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12723.454 grad(E)=2.311 E(BOND)=423.154 E(ANGL)=311.752 | | E(DIHE)=676.116 E(IMPR)=61.078 E(VDW )=580.701 E(ELEC)=-14814.099 | | E(HARM)=36.618 E(CDIH)=0.075 E(NOE )=1.150 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12723.623 grad(E)=2.124 E(BOND)=420.443 E(ANGL)=310.677 | | E(DIHE)=676.223 E(IMPR)=60.847 E(VDW )=580.309 E(ELEC)=-14809.210 | | E(HARM)=35.870 E(CDIH)=0.068 E(NOE )=1.150 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-12752.843 grad(E)=2.154 E(BOND)=427.346 E(ANGL)=308.663 | | E(DIHE)=674.604 E(IMPR)=62.289 E(VDW )=583.234 E(ELEC)=-14853.720 | | E(HARM)=43.618 E(CDIH)=0.161 E(NOE )=0.961 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-12758.824 grad(E)=3.346 E(BOND)=443.066 E(ANGL)=309.719 | | E(DIHE)=673.540 E(IMPR)=63.427 E(VDW )=585.669 E(ELEC)=-14885.249 | | E(HARM)=49.825 E(CDIH)=0.329 E(NOE )=0.849 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-12810.477 grad(E)=2.499 E(BOND)=445.232 E(ANGL)=309.025 | | E(DIHE)=671.018 E(IMPR)=65.883 E(VDW )=593.186 E(ELEC)=-14962.736 | | E(HARM)=66.845 E(CDIH)=0.497 E(NOE )=0.574 | ------------------------------------------------------------------------------- NBONDS: found 561810 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-12824.231 grad(E)=3.583 E(BOND)=465.209 E(ANGL)=316.553 | | E(DIHE)=669.109 E(IMPR)=68.507 E(VDW )=601.160 E(ELEC)=-15030.411 | | E(HARM)=84.459 E(CDIH)=0.752 E(NOE )=0.430 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12877.482 grad(E)=3.333 E(BOND)=463.947 E(ANGL)=327.723 | | E(DIHE)=666.186 E(IMPR)=72.960 E(VDW )=625.455 E(ELEC)=-15162.778 | | E(HARM)=128.592 E(CDIH)=0.151 E(NOE )=0.282 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-12879.469 grad(E)=2.781 E(BOND)=456.823 E(ANGL)=323.997 | | E(DIHE)=666.612 E(IMPR)=72.147 E(VDW )=621.135 E(ELEC)=-15141.420 | | E(HARM)=120.740 E(CDIH)=0.200 E(NOE )=0.298 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-12917.476 grad(E)=2.505 E(BOND)=441.756 E(ANGL)=321.354 | | E(DIHE)=664.916 E(IMPR)=72.345 E(VDW )=631.779 E(ELEC)=-15192.678 | | E(HARM)=142.670 E(CDIH)=0.088 E(NOE )=0.294 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-12918.259 grad(E)=2.878 E(BOND)=443.533 E(ANGL)=321.739 | | E(DIHE)=664.645 E(IMPR)=72.404 E(VDW )=633.698 E(ELEC)=-15201.230 | | E(HARM)=146.559 E(CDIH)=0.100 E(NOE )=0.294 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12957.474 grad(E)=2.616 E(BOND)=431.165 E(ANGL)=318.234 | | E(DIHE)=662.781 E(IMPR)=70.788 E(VDW )=647.549 E(ELEC)=-15261.356 | | E(HARM)=173.024 E(CDIH)=0.001 E(NOE )=0.341 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12957.477 grad(E)=2.640 E(BOND)=431.306 E(ANGL)=318.272 | | E(DIHE)=662.765 E(IMPR)=70.775 E(VDW )=647.683 E(ELEC)=-15261.900 | | E(HARM)=173.278 E(CDIH)=0.001 E(NOE )=0.342 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-12989.547 grad(E)=2.523 E(BOND)=428.062 E(ANGL)=307.999 | | E(DIHE)=661.489 E(IMPR)=68.450 E(VDW )=656.733 E(ELEC)=-15308.537 | | E(HARM)=195.845 E(CDIH)=0.000 E(NOE )=0.411 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12989.570 grad(E)=2.457 E(BOND)=427.520 E(ANGL)=308.099 | | E(DIHE)=661.519 E(IMPR)=68.504 E(VDW )=656.476 E(ELEC)=-15307.326 | | E(HARM)=195.229 E(CDIH)=0.000 E(NOE )=0.408 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13020.163 grad(E)=2.123 E(BOND)=419.133 E(ANGL)=300.251 | | E(DIHE)=660.248 E(IMPR)=67.409 E(VDW )=662.260 E(ELEC)=-15344.262 | | E(HARM)=214.275 E(CDIH)=0.060 E(NOE )=0.464 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13020.464 grad(E)=2.338 E(BOND)=420.325 E(ANGL)=300.074 | | E(DIHE)=660.129 E(IMPR)=67.316 E(VDW )=662.985 E(ELEC)=-15348.314 | | E(HARM)=216.473 E(CDIH)=0.076 E(NOE )=0.473 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13042.710 grad(E)=2.535 E(BOND)=423.567 E(ANGL)=288.794 | | E(DIHE)=659.080 E(IMPR)=66.675 E(VDW )=669.021 E(ELEC)=-15386.243 | | E(HARM)=235.730 E(CDIH)=0.082 E(NOE )=0.584 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13043.695 grad(E)=2.069 E(BOND)=419.555 E(ANGL)=289.712 | | E(DIHE)=659.241 E(IMPR)=66.747 E(VDW )=667.865 E(ELEC)=-15379.759 | | E(HARM)=232.304 E(CDIH)=0.077 E(NOE )=0.562 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13065.145 grad(E)=1.651 E(BOND)=427.323 E(ANGL)=277.532 | | E(DIHE)=658.604 E(IMPR)=66.219 E(VDW )=671.076 E(ELEC)=-15410.845 | | E(HARM)=244.098 E(CDIH)=0.186 E(NOE )=0.661 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13065.843 grad(E)=1.949 E(BOND)=431.899 E(ANGL)=275.639 | | E(DIHE)=658.478 E(IMPR)=66.140 E(VDW )=671.889 E(ELEC)=-15417.571 | | E(HARM)=246.765 E(CDIH)=0.232 E(NOE )=0.686 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13083.451 grad(E)=2.102 E(BOND)=439.100 E(ANGL)=269.835 | | E(DIHE)=657.666 E(IMPR)=66.274 E(VDW )=674.638 E(ELEC)=-15450.027 | | E(HARM)=258.231 E(CDIH)=0.054 E(NOE )=0.780 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0001 ----------------------- | Etotal =-13083.637 grad(E)=1.902 E(BOND)=437.097 E(ANGL)=270.009 | | E(DIHE)=657.738 E(IMPR)=66.248 E(VDW )=674.330 E(ELEC)=-15447.009 | | E(HARM)=257.118 E(CDIH)=0.062 E(NOE )=0.769 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13101.658 grad(E)=1.718 E(BOND)=444.477 E(ANGL)=271.000 | | E(DIHE)=656.645 E(IMPR)=66.354 E(VDW )=673.833 E(ELEC)=-15479.979 | | E(HARM)=265.127 E(CDIH)=0.088 E(NOE )=0.798 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refy=y) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refz=z) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (mass = 100) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (fbeta = 0) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5643 atoms have been selected out of 5643 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 = $kharm) (not name h* ) SELRPN: 2208 atoms have been selected out of 5643 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.84910 -26.36601 22.40267 velocity [A/ps] : 0.02007 0.01864 0.00722 ang. mom. [amu A/ps] : -35145.24933 68642.28995 103804.24945 kin. ener. [Kcal/mol] : 0.54115 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.84910 -26.36601 22.40267 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)=-11679.558 E(kin)=1687.227 temperature=100.307 | | Etotal =-13366.785 grad(E)=1.819 E(BOND)=444.477 E(ANGL)=271.000 | | E(DIHE)=656.645 E(IMPR)=66.354 E(VDW )=673.833 E(ELEC)=-15479.979 | | E(HARM)=0.000 E(CDIH)=0.088 E(NOE )=0.798 | ------------------------------------------------------------------------------- NBONDS: found 562722 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-10508.764 E(kin)=1421.621 temperature=84.517 | | Etotal =-11930.384 grad(E)=13.622 E(BOND)=835.852 E(ANGL)=539.960 | | E(DIHE)=655.064 E(IMPR)=84.447 E(VDW )=691.713 E(ELEC)=-15282.975 | | E(HARM)=543.294 E(CDIH)=0.310 E(NOE )=1.951 | ------------------------------------------------------------------------------- NBONDS: found 563161 intra-atom interactions NBONDS: found 563439 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-10284.944 E(kin)=1622.472 temperature=96.458 | | Etotal =-11907.415 grad(E)=15.091 E(BOND)=780.606 E(ANGL)=718.580 | | E(DIHE)=651.004 E(IMPR)=108.652 E(VDW )=693.506 E(ELEC)=-15428.548 | | E(HARM)=565.683 E(CDIH)=0.088 E(NOE )=3.013 | ------------------------------------------------------------------------------- NBONDS: found 563490 intra-atom interactions NBONDS: found 563187 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-10447.519 E(kin)=1535.747 temperature=91.302 | | Etotal =-11983.266 grad(E)=15.629 E(BOND)=866.785 E(ANGL)=649.462 | | E(DIHE)=648.725 E(IMPR)=102.254 E(VDW )=787.849 E(ELEC)=-15514.687 | | E(HARM)=474.863 E(CDIH)=0.002 E(NOE )=1.481 | ------------------------------------------------------------------------------- NBONDS: found 562880 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-10451.853 E(kin)=1806.661 temperature=107.408 | | Etotal =-12258.514 grad(E)=12.586 E(BOND)=683.338 E(ANGL)=614.123 | | E(DIHE)=653.997 E(IMPR)=96.927 E(VDW )=654.501 E(ELEC)=-15456.949 | | E(HARM)=491.491 E(CDIH)=0.085 E(NOE )=3.973 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.84953 -26.36784 22.39972 velocity [A/ps] : -0.00485 -0.00706 0.00698 ang. mom. [amu A/ps] : 86545.12590 -56330.91413-114197.39304 kin. ener. [Kcal/mol] : 0.08230 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refy=y) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refz=z) (all) SELRPN: 5643 atoms have been selected out of 5643 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 = $kharm) (not name h* ) SELRPN: 2208 atoms have been selected out of 5643 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.84953 -26.36784 22.39972 velocity [A/ps] : -0.00216 0.01856 0.00242 ang. mom. [amu A/ps] : 252692.62744 -48388.90423 284231.23802 kin. ener. [Kcal/mol] : 0.23935 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.84953 -26.36784 22.39972 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)=-9402.944 E(kin)=3347.061 temperature=198.986 | | Etotal =-12750.005 grad(E)=12.365 E(BOND)=683.338 E(ANGL)=614.123 | | E(DIHE)=653.997 E(IMPR)=96.927 E(VDW )=654.501 E(ELEC)=-15456.949 | | E(HARM)=0.000 E(CDIH)=0.085 E(NOE )=3.973 | ------------------------------------------------------------------------------- NBONDS: found 563381 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7541.156 E(kin)=2953.283 temperature=175.576 | | Etotal =-10494.438 grad(E)=20.798 E(BOND)=1258.287 E(ANGL)=907.626 | | E(DIHE)=661.062 E(IMPR)=109.152 E(VDW )=734.123 E(ELEC)=-15222.700 | | E(HARM)=1055.410 E(CDIH)=0.560 E(NOE )=2.040 | ------------------------------------------------------------------------------- NBONDS: found 563652 intra-atom interactions NBONDS: found 563677 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-7066.802 E(kin)=3196.024 temperature=190.007 | | Etotal =-10262.827 grad(E)=22.756 E(BOND)=1282.316 E(ANGL)=1125.481 | | E(DIHE)=664.074 E(IMPR)=113.029 E(VDW )=706.906 E(ELEC)=-15142.699 | | E(HARM)=982.987 E(CDIH)=0.789 E(NOE )=4.290 | ------------------------------------------------------------------------------- NBONDS: found 563199 intra-atom interactions NBONDS: found 562732 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-7211.360 E(kin)=3173.123 temperature=188.645 | | Etotal =-10384.483 grad(E)=23.144 E(BOND)=1403.375 E(ANGL)=1036.441 | | E(DIHE)=661.558 E(IMPR)=106.210 E(VDW )=791.290 E(ELEC)=-15259.792 | | E(HARM)=869.219 E(CDIH)=2.527 E(NOE )=4.689 | ------------------------------------------------------------------------------- NBONDS: found 562375 intra-atom interactions NBONDS: found 562384 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-7213.308 E(kin)=3651.577 temperature=217.090 | | Etotal =-10864.885 grad(E)=19.708 E(BOND)=980.243 E(ANGL)=871.241 | | E(DIHE)=659.471 E(IMPR)=99.936 E(VDW )=743.006 E(ELEC)=-15071.861 | | E(HARM)=851.025 E(CDIH)=0.985 E(NOE )=1.069 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.84695 -26.36747 22.40277 velocity [A/ps] : -0.01934 -0.00499 0.01908 ang. mom. [amu A/ps] :-143487.82781 179161.36841 -37960.93120 kin. ener. [Kcal/mol] : 0.51437 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refy=y) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refz=z) (all) SELRPN: 5643 atoms have been selected out of 5643 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 = $kharm) (not name h* ) SELRPN: 2208 atoms have been selected out of 5643 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.84695 -26.36747 22.40277 velocity [A/ps] : -0.01567 0.03053 0.00977 ang. mom. [amu A/ps] :-357453.89319 383331.25308 -42853.98265 kin. ener. [Kcal/mol] : 0.85858 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.84695 -26.36747 22.40277 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)=-6707.939 E(kin)=5007.971 temperature=297.729 | | Etotal =-11715.910 grad(E)=19.355 E(BOND)=980.243 E(ANGL)=871.241 | | E(DIHE)=659.471 E(IMPR)=99.936 E(VDW )=743.006 E(ELEC)=-15071.861 | | E(HARM)=0.000 E(CDIH)=0.985 E(NOE )=1.069 | ------------------------------------------------------------------------------- NBONDS: found 562766 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-4321.023 E(kin)=4542.266 temperature=270.042 | | Etotal =-8863.289 grad(E)=26.830 E(BOND)=1766.327 E(ANGL)=1347.672 | | E(DIHE)=661.403 E(IMPR)=129.033 E(VDW )=700.406 E(ELEC)=-14851.571 | | E(HARM)=1374.903 E(CDIH)=2.366 E(NOE )=6.172 | ------------------------------------------------------------------------------- NBONDS: found 563038 intra-atom interactions NBONDS: found 563422 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-3706.141 E(kin)=4837.542 temperature=287.597 | | Etotal =-8543.683 grad(E)=28.447 E(BOND)=1672.123 E(ANGL)=1571.920 | | E(DIHE)=656.093 E(IMPR)=143.430 E(VDW )=761.251 E(ELEC)=-14692.558 | | E(HARM)=1334.976 E(CDIH)=1.839 E(NOE )=7.243 | ------------------------------------------------------------------------------- NBONDS: found 563756 intra-atom interactions NBONDS: found 563384 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-3727.796 E(kin)=4885.601 temperature=290.454 | | Etotal =-8613.397 grad(E)=29.149 E(BOND)=1877.542 E(ANGL)=1424.924 | | E(DIHE)=658.810 E(IMPR)=128.083 E(VDW )=854.101 E(ELEC)=-14859.339 | | E(HARM)=1295.984 E(CDIH)=1.272 E(NOE )=5.226 | ------------------------------------------------------------------------------- NBONDS: found 563017 intra-atom interactions NBONDS: found 562903 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-3815.942 E(kin)=5501.203 temperature=327.052 | | Etotal =-9317.145 grad(E)=25.344 E(BOND)=1348.043 E(ANGL)=1316.286 | | E(DIHE)=654.411 E(IMPR)=121.329 E(VDW )=780.259 E(ELEC)=-14731.962 | | E(HARM)=1186.913 E(CDIH)=2.210 E(NOE )=5.365 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85373 -26.36460 22.40511 velocity [A/ps] : -0.01235 0.00199 -0.00186 ang. mom. [amu A/ps] : -53549.21429 -57477.58267-123007.29174 kin. ener. [Kcal/mol] : 0.10788 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refy=y) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refz=z) (all) SELRPN: 5643 atoms have been selected out of 5643 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 = $kharm) (not name h* ) SELRPN: 2208 atoms have been selected out of 5643 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85373 -26.36460 22.40511 velocity [A/ps] : -0.01229 0.02880 0.02499 ang. mom. [amu A/ps] : -87057.13415-342211.14938 -20601.83771 kin. ener. [Kcal/mol] : 1.08227 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85373 -26.36460 22.40511 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)=-3664.271 E(kin)=6839.787 temperature=406.632 | | Etotal =-10504.058 grad(E)=24.833 E(BOND)=1348.043 E(ANGL)=1316.286 | | E(DIHE)=654.411 E(IMPR)=121.329 E(VDW )=780.259 E(ELEC)=-14731.962 | | E(HARM)=0.000 E(CDIH)=2.210 E(NOE )=5.365 | ------------------------------------------------------------------------------- NBONDS: found 562909 intra-atom interactions NBONDS: found 563302 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-980.205 E(kin)=6054.707 temperature=359.958 | | Etotal =-7034.912 grad(E)=31.474 E(BOND)=2191.039 E(ANGL)=1693.163 | | E(DIHE)=664.762 E(IMPR)=138.970 E(VDW )=698.390 E(ELEC)=-14332.595 | | E(HARM)=1902.281 E(CDIH)=0.693 E(NOE )=8.385 | ------------------------------------------------------------------------------- NBONDS: found 563572 intra-atom interactions NBONDS: found 563364 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-217.050 E(kin)=6528.422 temperature=388.121 | | Etotal =-6745.471 grad(E)=33.083 E(BOND)=2236.146 E(ANGL)=2004.812 | | E(DIHE)=662.697 E(IMPR)=150.616 E(VDW )=752.294 E(ELEC)=-14212.983 | | E(HARM)=1649.669 E(CDIH)=1.332 E(NOE )=9.946 | ------------------------------------------------------------------------------- NBONDS: found 563330 intra-atom interactions %atoms "WAT1-206 -TIP3-H2 " and "WAT1-489 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-764 -TIP3-H1 " and "WAT1-804 -TIP3-H2 " only 1.37 A apart NBONDS: found 563113 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-316.839 E(kin)=6555.284 temperature=389.718 | | Etotal =-6872.124 grad(E)=33.758 E(BOND)=2369.759 E(ANGL)=1874.662 | | E(DIHE)=659.397 E(IMPR)=140.871 E(VDW )=819.976 E(ELEC)=-14398.842 | | E(HARM)=1657.250 E(CDIH)=1.638 E(NOE )=3.165 | ------------------------------------------------------------------------------- %atoms "WAT1-764 -TIP3-H1 " and "WAT1-804 -TIP3-H2 " only 1.33 A apart NBONDS: found 562988 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-655 -TIP3-H2 " and "WAT1-660 -TIP3-H2 " only 1.39 A apart NBONDS: found 562388 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-414.430 E(kin)=7259.582 temperature=431.589 | | Etotal =-7674.012 grad(E)=30.360 E(BOND)=1767.446 E(ANGL)=1693.977 | | E(DIHE)=672.386 E(IMPR)=135.414 E(VDW )=767.492 E(ELEC)=-14173.970 | | E(HARM)=1458.817 E(CDIH)=0.670 E(NOE )=3.754 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.84619 -26.36484 22.39895 velocity [A/ps] : 0.00590 -0.03553 0.00994 ang. mom. [amu A/ps] :-130164.62759 569413.07936 -21268.76645 kin. ener. [Kcal/mol] : 0.94136 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refy=y) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refz=z) (all) SELRPN: 5643 atoms have been selected out of 5643 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 = $kharm) (not name h* ) SELRPN: 2208 atoms have been selected out of 5643 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$heatingc timest=0.003 {ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.84619 -26.36484 22.39895 velocity [A/ps] : -0.00462 0.02356 -0.00324 ang. mom. [amu A/ps] : 188138.73447-249084.77742-299208.71285 kin. ener. [Kcal/mol] : 0.39593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.84619 -26.36484 22.39895 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)=-617.794 E(kin)=8515.036 temperature=506.227 | | Etotal =-9132.829 grad(E)=29.907 E(BOND)=1767.446 E(ANGL)=1693.977 | | E(DIHE)=672.386 E(IMPR)=135.414 E(VDW )=767.492 E(ELEC)=-14173.970 | | E(HARM)=0.000 E(CDIH)=0.670 E(NOE )=3.754 | ------------------------------------------------------------------------------- %atoms "WAT1-720 -TIP3-H1 " and "WAT1-1027-TIP3-H1 " only 1.50 A apart NBONDS: found 562490 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-659 -TIP3-H1 " and "WAT1-688 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-1209-TIP3-H1 " and "WAT1-1216-TIP3-H2 " only 1.47 A apart NBONDS: found 562826 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=2275.112 E(kin)=7651.531 temperature=454.891 | | Etotal =-5376.420 grad(E)=35.653 E(BOND)=2694.939 E(ANGL)=2135.210 | | E(DIHE)=678.812 E(IMPR)=151.416 E(VDW )=783.100 E(ELEC)=-14103.219 | | E(HARM)=2273.658 E(CDIH)=3.433 E(NOE )=6.231 | ------------------------------------------------------------------------------- %atoms "WAT1-461 -TIP3-H2 " and "WAT1-467 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-659 -TIP3-H1 " and "WAT1-688 -TIP3-H2 " only 1.48 A apart NBONDS: found 563051 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 563399 intra-atom interactions %atoms "WAT1-1156-TIP3-H1 " and "WAT1-1158-TIP3-H1 " only 1.39 A apart NBONDS: found 563701 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=3157.708 E(kin)=8198.465 temperature=487.407 | | Etotal =-5040.756 grad(E)=37.032 E(BOND)=2649.836 E(ANGL)=2367.076 | | E(DIHE)=678.691 E(IMPR)=158.700 E(VDW )=685.467 E(ELEC)=-13664.135 | | E(HARM)=2073.536 E(CDIH)=5.340 E(NOE )=4.732 | ------------------------------------------------------------------------------- %atoms "WAT1-80 -TIP3-H1 " and "WAT1-110 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-1156-TIP3-H1 " and "WAT1-1158-TIP3-H1 " only 1.12 A apart NBONDS: found 563492 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-508 -TIP3-H2 " and "WAT1-519 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1156-TIP3-H1 " and "WAT1-1158-TIP3-H1 " only 1.24 A apart NBONDS: found 563233 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=3272.172 E(kin)=8265.625 temperature=491.400 | | Etotal =-4993.453 grad(E)=38.039 E(BOND)=2860.943 E(ANGL)=2283.019 | | E(DIHE)=676.148 E(IMPR)=156.962 E(VDW )=785.903 E(ELEC)=-13805.605 | | E(HARM)=2033.978 E(CDIH)=6.206 E(NOE )=8.994 | ------------------------------------------------------------------------------- %atoms " -57 -ARG -HE " and " -57 -ARG -HH21" only 1.49 A apart %atoms "WAT1-508 -TIP3-H2 " and "WAT1-519 -TIP3-H1 " only 1.48 A apart NBONDS: found 562688 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -87 -CYS -HG " and " -117 -LEU -HD11" only 1.36 A apart %atoms "WAT1-486 -TIP3-H1 " and "WAT1-503 -TIP3-H1 " only 1.36 A apart NBONDS: found 562766 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -87 -CYS -HG " and " -117 -LEU -HD11" only 1.41 A apart %atoms "WAT1-463 -TIP3-H2 " and "WAT1-488 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-486 -TIP3-H1 " and "WAT1-503 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-928 -TIP3-H2 " and "WAT1-931 -TIP3-H2 " only 1.47 A apart NBONDS: found 562599 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=3094.567 E(kin)=8943.543 temperature=531.702 | | Etotal =-5848.976 grad(E)=35.652 E(BOND)=2265.030 E(ANGL)=2146.651 | | E(DIHE)=678.750 E(IMPR)=149.993 E(VDW )=797.052 E(ELEC)=-13815.260 | | E(HARM)=1909.584 E(CDIH)=1.910 E(NOE )=17.315 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.00593 -0.01075 0.01381 ang. mom. [amu A/ps] : -2927.83443-186887.94674 376175.28674 kin. ener. [Kcal/mol] : 0.23018 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refy=y) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (refz=z) (all) SELRPN: 5643 atoms have been selected out of 5643 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, $kharm - 4)) CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* -- refinement at high T: -- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 IGROup> end CNSsolve> CNSsolve> do (harm = 0) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$hotcycle timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.03025 0.00099 0.02215 ang. mom. [amu A/ps] : 330181.96172 85432.26954 166451.88950 kin. ener. [Kcal/mol] : 0.94868 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 9765 exclusions and 5057 interactions(1-4) %atoms " -87 -CYS -HG " and " -117 -LEU -HD11" only 1.39 A apart %atoms "WAT1-928 -TIP3-H2 " and "WAT1-931 -TIP3-H2 " only 1.48 A apart NBONDS: found 562667 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1307.167 E(kin)=8386.976 temperature=498.614 | | Etotal =-7079.810 grad(E)=35.163 E(BOND)=2265.030 E(ANGL)=2146.651 | | E(DIHE)=1357.500 E(IMPR)=149.993 E(VDW )=797.052 E(ELEC)=-13815.260 | | E(HARM)=0.000 E(CDIH)=1.910 E(NOE )=17.315 | ------------------------------------------------------------------------------- %atoms " -87 -CYS -HG " and " -117 -LEU -HD11" only 1.34 A apart %atoms "WAT1-30 -TIP3-H2 " and "WAT1-58 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-126 -TIP3-OH2 " and "WAT1-176 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-249 -TIP3-H2 " and "WAT1-265 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-656 -TIP3-H1 " and "WAT1-681 -TIP3-H1 " only 1.45 A apart NBONDS: found 562928 intra-atom interactions NBONDS: found 5 nonbonded violations NBONDS: found 563473 intra-atom interactions %atoms " -126 -LEU -OT2 " and "WAT1-235 -TIP3-H2 " only 1.49 A apart NBONDS: found 563673 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1979.999 E(kin)=8488.192 temperature=504.631 | | Etotal =-6508.193 grad(E)=36.141 E(BOND)=2469.952 E(ANGL)=2341.960 | | E(DIHE)=1278.975 E(IMPR)=175.042 E(VDW )=724.012 E(ELEC)=-13511.343 | | E(HARM)=0.000 E(CDIH)=1.759 E(NOE )=11.451 | ------------------------------------------------------------------------------- %atoms "WAT1-690 -TIP3-H1 " and "WAT1-707 -TIP3-H1 " only 1.47 A apart NBONDS: found 563840 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -81 -ARG -HE " and " -81 -ARG -HH21" only 1.50 A apart %atoms "WAT1-913 -TIP3-H1 " and "WAT1-914 -TIP3-H2 " only 1.34 A apart NBONDS: found 564456 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -28 -GLU -OE1 " and "WAT1-706 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-913 -TIP3-H1 " and "WAT1-914 -TIP3-H2 " only 1.26 A apart NBONDS: found 565030 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-214 -TIP3-H2 " and "WAT1-232 -TIP3-H1 " only 1.33 A apart %atoms "WAT1-466 -TIP3-H1 " and "WAT1-499 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-757 -TIP3-H2 " and "WAT1-758 -TIP3-H1 " only 1.49 A apart NBONDS: found 565456 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=1864.340 E(kin)=8359.719 temperature=496.994 | | Etotal =-6495.379 grad(E)=35.697 E(BOND)=2590.705 E(ANGL)=2287.559 | | E(DIHE)=1280.753 E(IMPR)=169.406 E(VDW )=432.640 E(ELEC)=-13275.663 | | E(HARM)=0.000 E(CDIH)=4.144 E(NOE )=15.078 | ------------------------------------------------------------------------------- %atoms "WAT1-214 -TIP3-H2 " and "WAT1-232 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-757 -TIP3-H2 " and "WAT1-758 -TIP3-H1 " only 1.36 A apart NBONDS: found 565875 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -75 -GLU -OE1 " and "WAT1-836 -TIP3-H1 " only 1.36 A apart %atoms "WAT1-670 -TIP3-H2 " and "WAT1-680 -TIP3-H1 " only 1.45 A apart NBONDS: found 566557 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-670 -TIP3-H2 " and "WAT1-680 -TIP3-H1 " only 1.49 A apart NBONDS: found 567344 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=1762.550 E(kin)=8575.071 temperature=509.796 | | Etotal =-6812.521 grad(E)=36.155 E(BOND)=2440.140 E(ANGL)=2286.563 | | E(DIHE)=1275.228 E(IMPR)=183.179 E(VDW )=304.450 E(ELEC)=-13338.949 | | E(HARM)=0.000 E(CDIH)=7.039 E(NOE )=29.829 | ------------------------------------------------------------------------------- %atoms " -85 -ARG -HE " and " -85 -ARG -HH21" only 1.29 A apart %atoms "WAT1-385 -TIP3-H1 " and "WAT1-387 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-839 -TIP3-OH2 " and "WAT1-988 -TIP3-H2 " only 1.48 A apart NBONDS: found 568509 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 569255 intra-atom interactions %atoms "WAT1-460 -TIP3-OH2 " and "WAT1-490 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1003-TIP3-H1 " and "WAT1-1005-TIP3-H2 " only 1.43 A apart NBONDS: found 570163 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=1641.061 E(kin)=8334.086 temperature=495.470 | | Etotal =-6693.025 grad(E)=36.444 E(BOND)=2642.419 E(ANGL)=2262.628 | | E(DIHE)=1270.804 E(IMPR)=179.059 E(VDW )=455.852 E(ELEC)=-13549.633 | | E(HARM)=0.000 E(CDIH)=6.447 E(NOE )=39.398 | ------------------------------------------------------------------------------- NBONDS: found 571364 intra-atom interactions %atoms "WAT1-352 -TIP3-H2 " and "WAT1-374 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-569 -TIP3-OH2 " and "WAT1-601 -TIP3-H1 " only 1.46 A apart NBONDS: found 572524 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-231 -TIP3-H1 " and "WAT1-235 -TIP3-H2 " only 1.47 A apart NBONDS: found 573633 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=1432.949 E(kin)=8276.597 temperature=492.052 | | Etotal =-6843.648 grad(E)=36.220 E(BOND)=2665.688 E(ANGL)=2351.632 | | E(DIHE)=1286.340 E(IMPR)=191.841 E(VDW )=499.002 E(ELEC)=-13865.945 | | E(HARM)=0.000 E(CDIH)=2.353 E(NOE )=25.442 | ------------------------------------------------------------------------------- %atoms "WAT1-812 -TIP3-H2 " and "WAT1-822 -TIP3-H2 " only 1.50 A apart NBONDS: found 574971 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -71 -ARG -O " and "WAT1-829 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-216 -TIP3-H1 " and "WAT1-238 -TIP3-H2 " only 1.48 A apart NBONDS: found 576237 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -32 -LYS -HB1 " and "WAT1-1147-TIP3-H2 " only 1.40 A apart %atoms " -71 -ARG -O " and "WAT1-829 -TIP3-H2 " only 1.44 A apart NBONDS: found 577440 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -32 -LYS -HB1 " and "WAT1-1147-TIP3-H2 " only 1.39 A apart NBONDS: found 578511 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=1276.694 E(kin)=8560.938 temperature=508.956 | | Etotal =-7284.244 grad(E)=35.213 E(BOND)=2448.127 E(ANGL)=2253.305 | | E(DIHE)=1277.817 E(IMPR)=203.571 E(VDW )=456.034 E(ELEC)=-13944.749 | | E(HARM)=0.000 E(CDIH)=3.192 E(NOE )=18.460 | ------------------------------------------------------------------------------- %atoms " -71 -ARG -HB2 " and "WAT1-836 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-184 -TIP3-H1 " and "WAT1-190 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-725 -TIP3-OH2 " and "WAT1-1218-TIP3-H2 " only 1.49 A apart %atoms "WAT1-807 -TIP3-H2 " and "WAT1-948 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-896 -TIP3-H1 " and "WAT1-901 -TIP3-H2 " only 1.49 A apart NBONDS: found 580202 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -36 -ASP -OD2 " and "WAT1-1175-TIP3-H1 " only 1.49 A apart %atoms "WAT1-807 -TIP3-H2 " and "WAT1-948 -TIP3-H2 " only 1.48 A apart NBONDS: found 581382 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -23 -THR -OG1 " and "WAT1-648 -TIP3-H2 " only 1.48 A apart %atoms " -85 -ARG -HE " and " -85 -ARG -HH21" only 1.35 A apart %atoms "WAT1-200 -TIP3-H2 " and "WAT1-201 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-213 -TIP3-H1 " and "WAT1-215 -TIP3-OH2 " only 1.46 A apart %atoms "WAT1-425 -TIP3-H2 " and "WAT1-426 -TIP3-OH2 " only 1.48 A apart NBONDS: found 582957 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=1142.429 E(kin)=8331.727 temperature=495.329 | | Etotal =-7189.298 grad(E)=35.916 E(BOND)=2521.755 E(ANGL)=2316.581 | | E(DIHE)=1244.419 E(IMPR)=214.545 E(VDW )=452.241 E(ELEC)=-13971.370 | | E(HARM)=0.000 E(CDIH)=2.964 E(NOE )=29.566 | ------------------------------------------------------------------------------- %atoms " -9 -SER -OG " and "WAT1-583 -TIP3-H1 " only 1.37 A apart %atoms " -124 -ILE -HG23" and "WAT1-149 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-556 -TIP3-H2 " and "WAT1-1044-TIP3-OH2 " only 1.49 A apart %atoms "WAT1-642 -TIP3-H1 " and "WAT1-654 -TIP3-H2 " only 1.49 A apart NBONDS: found 584529 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ2 " only 1.32 A apart %atoms " -92 -ARG -O " and "WAT1-277 -TIP3-H2 " only 1.46 A apart %atoms " -124 -ILE -HG23" and "WAT1-149 -TIP3-H1 " only 1.32 A apart NBONDS: found 586030 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ2 " only 1.39 A apart %atoms " -124 -ILE -HG23" and "WAT1-149 -TIP3-H1 " only 1.36 A apart NBONDS: found 587681 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=998.474 E(kin)=8355.772 temperature=496.759 | | Etotal =-7357.298 grad(E)=35.326 E(BOND)=2476.990 E(ANGL)=2248.302 | | E(DIHE)=1231.992 E(IMPR)=209.082 E(VDW )=407.995 E(ELEC)=-13974.721 | | E(HARM)=0.000 E(CDIH)=8.032 E(NOE )=35.029 | ------------------------------------------------------------------------------- %atoms " -59 -LEU -HD11" and " -90 -SER -HG " only 1.50 A apart %atoms " -95 -THR -HG21" and " -113 -SER -HG " only 1.41 A apart %atoms " -103 -GLN -OE1 " and "WAT1-947 -TIP3-H1 " only 1.50 A apart %atoms " -124 -ILE -HG23" and "WAT1-149 -TIP3-H1 " only 1.34 A apart %atoms "WAT1-649 -TIP3-H1 " and "WAT1-696 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1013-TIP3-H1 " and "WAT1-1028-TIP3-H1 " only 1.50 A apart %atoms "WAT1-1072-TIP3-H2 " and "WAT1-1093-TIP3-OH2 " only 1.50 A apart NBONDS: found 589636 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ2 " only 1.47 A apart %atoms " -95 -THR -HG21" and " -113 -SER -HG " only 1.42 A apart %atoms " -124 -ILE -HG23" and "WAT1-149 -TIP3-H1 " only 1.42 A apart NBONDS: found 591288 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -59 -LEU -HD11" and " -90 -SER -HG " only 1.47 A apart %atoms " -95 -THR -HG21" and " -113 -SER -HG " only 1.42 A apart %atoms " -95 -THR -O " and "WAT1-329 -TIP3-H1 " only 1.48 A apart %atoms " -100 -ASP -OD1 " and "WAT1-274 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-749 -TIP3-H2 " and "WAT1-753 -TIP3-H1 " only 1.46 A apart NBONDS: found 593072 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -73 -GLU -OE2 " and "WAT1-774 -TIP3-H2 " only 1.44 A apart %atoms " -81 -ARG -HD1 " and " -84 -LEU -HD11" only 1.46 A apart %atoms " -95 -THR -HG21" and " -113 -SER -HG " only 1.44 A apart %atoms " -106 -ASN -HB1 " and " -109 -LYS -HZ1 " only 1.49 A apart %atoms " -124 -ILE -HG23" and "WAT1-149 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-218 -TIP3-OH2 " and "WAT1-237 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-1115-TIP3-H1 " and "WAT1-1177-TIP3-H2 " only 1.44 A apart NBONDS: found 595036 intra-atom interactions NBONDS: found 7 nonbonded violations ----------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=943.203 E(kin)=8446.644 temperature=502.161 | | Etotal =-7503.441 grad(E)=35.145 E(BOND)=2392.742 E(ANGL)=2263.780 | | E(DIHE)=1237.726 E(IMPR)=211.904 E(VDW )=536.880 E(ELEC)=-14174.665 | | E(HARM)=0.000 E(CDIH)=4.043 E(NOE )=24.149 | ------------------------------------------------------------------------------- %atoms " -15 -GLU -OE1 " and "WAT1-1082-TIP3-H1 " only 1.50 A apart %atoms " -71 -ARG -O " and "WAT1-829 -TIP3-H2 " only 1.46 A apart %atoms " -95 -THR -HG21" and " -113 -SER -HG " only 1.44 A apart %atoms " -124 -ILE -HG23" and "WAT1-149 -TIP3-H1 " only 1.37 A apart %atoms "WAT1-654 -TIP3-H2 " and "WAT1-661 -TIP3-H2 " only 1.50 A apart NBONDS: found 597177 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -42 -GLN -OE1 " and "WAT1-936 -TIP3-H2 " only 1.50 A apart %atoms " -95 -THR -HG21" and " -113 -SER -HG " only 1.49 A apart %atoms " -124 -ILE -O " and "WAT1-149 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-51 -TIP3-H1 " and "WAT1-52 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-753 -TIP3-OH2 " and "WAT1-756 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-853 -TIP3-OH2 " and "WAT1-873 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-1118-TIP3-H1 " and "WAT1-1131-TIP3-H1 " only 1.31 A apart NBONDS: found 598929 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -109 -LYS -HG2 " and "WAT1-280 -TIP3-H2 " only 1.30 A apart %atoms "WAT1-1118-TIP3-H1 " and "WAT1-1131-TIP3-H1 " only 1.36 A apart NBONDS: found 600778 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=872.384 E(kin)=8412.155 temperature=500.111 | | Etotal =-7539.771 grad(E)=35.198 E(BOND)=2490.128 E(ANGL)=2223.998 | | E(DIHE)=1238.680 E(IMPR)=193.482 E(VDW )=489.384 E(ELEC)=-14197.408 | | E(HARM)=0.000 E(CDIH)=2.219 E(NOE )=19.745 | ------------------------------------------------------------------------------- %atoms " -11 -MET -HE2 " and "WAT1-611 -TIP3-H2 " only 1.32 A apart %atoms " -23 -THR -OG1 " and "WAT1-647 -TIP3-H1 " only 1.48 A apart %atoms " -109 -LYS -HG2 " and "WAT1-280 -TIP3-H2 " only 1.27 A apart %atoms "WAT1-238 -TIP3-H2 " and "WAT1-665 -TIP3-H2 " only 1.42 A apart NBONDS: found 602800 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -11 -MET -HE2 " and "WAT1-611 -TIP3-H2 " only 1.32 A apart %atoms " -23 -THR -OG1 " and "WAT1-647 -TIP3-H1 " only 1.45 A apart %atoms " -109 -LYS -HG2 " and "WAT1-280 -TIP3-H2 " only 1.45 A apart %atoms " -124 -ILE -O " and "WAT1-149 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-238 -TIP3-H2 " and "WAT1-665 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-533 -TIP3-OH2 " and "WAT1-545 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-687 -TIP3-H1 " and "WAT1-714 -TIP3-OH2 " only 1.49 A apart NBONDS: found 604606 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -11 -MET -HE2 " and "WAT1-611 -TIP3-H2 " only 1.41 A apart NBONDS: found 606744 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=775.927 E(kin)=8296.525 temperature=493.237 | | Etotal =-7520.598 grad(E)=35.200 E(BOND)=2471.685 E(ANGL)=2333.240 | | E(DIHE)=1237.200 E(IMPR)=205.401 E(VDW )=396.528 E(ELEC)=-14183.635 | | E(HARM)=0.000 E(CDIH)=1.311 E(NOE )=17.673 | ------------------------------------------------------------------------------- %atoms "WAT1-875 -TIP3-H1 " and "WAT1-877 -TIP3-H2 " only 1.37 A apart %atoms "WAT1-1125-TIP3-H1 " and "WAT1-1126-TIP3-OH2 " only 1.43 A apart NBONDS: found 608846 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -5 -HIS -O " and "WAT1-568 -TIP3-H2 " only 1.49 A apart %atoms " -69 -GLU -OE2 " and "WAT1-459 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-777 -TIP3-H1 " and "WAT1-931 -TIP3-H2 " only 1.48 A apart NBONDS: found 610808 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -28 -GLU -HB2 " and "WAT1-714 -TIP3-H2 " only 1.35 A apart %atoms " -33 -THR -OG1 " and "WAT1-695 -TIP3-H1 " only 1.49 A apart %atoms " -75 -GLU -OE2 " and "WAT1-470 -TIP3-H2 " only 1.45 A apart NBONDS: found 612730 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -28 -GLU -HB2 " and "WAT1-714 -TIP3-H2 " only 1.33 A apart %atoms " -44 -SER -O " and "WAT1-926 -TIP3-H1 " only 1.47 A apart %atoms " -64 -GLU -HB1 " and "WAT1-392 -TIP3-H1 " only 1.46 A apart %atoms " -69 -GLU -HA " and "WAT1-971 -TIP3-H2 " only 1.49 A apart NBONDS: found 614773 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=777.153 E(kin)=8521.072 temperature=506.586 | | Etotal =-7743.919 grad(E)=34.585 E(BOND)=2360.957 E(ANGL)=2204.578 | | E(DIHE)=1223.417 E(IMPR)=198.114 E(VDW )=570.868 E(ELEC)=-14327.480 | | E(HARM)=0.000 E(CDIH)=5.284 E(NOE )=20.343 | ------------------------------------------------------------------------------- %atoms " -28 -GLU -HB2 " and "WAT1-714 -TIP3-H2 " only 1.39 A apart %atoms " -69 -GLU -HA " and "WAT1-971 -TIP3-H2 " only 1.49 A apart %atoms " -99 -ASN -OD1 " and "WAT1-291 -TIP3-H1 " only 1.49 A apart %atoms " -124 -ILE -HG22" and "WAT1-129 -TIP3-H2 " only 1.31 A apart %atoms "WAT1-211 -TIP3-OH2 " and "WAT1-439 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-878 -TIP3-H1 " and "WAT1-931 -TIP3-H2 " only 1.40 A apart NBONDS: found 617033 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -31 -LYS -O " and "WAT1-1147-TIP3-H2 " only 1.50 A apart %atoms " -69 -GLU -HG2 " and "WAT1-971 -TIP3-H2 " only 1.43 A apart %atoms " -70 -PRO -O " and "WAT1-996 -TIP3-H2 " only 1.43 A apart %atoms " -124 -ILE -HG22" and "WAT1-129 -TIP3-H2 " only 1.43 A apart NBONDS: found 619236 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -69 -GLU -HG2 " and "WAT1-971 -TIP3-H2 " only 1.27 A apart NBONDS: found 621030 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=691.725 E(kin)=8366.370 temperature=497.389 | | Etotal =-7674.645 grad(E)=35.039 E(BOND)=2370.525 E(ANGL)=2307.802 | | E(DIHE)=1236.362 E(IMPR)=201.288 E(VDW )=390.449 E(ELEC)=-14205.421 | | E(HARM)=0.000 E(CDIH)=1.957 E(NOE )=22.394 | ------------------------------------------------------------------------------- %atoms " -69 -GLU -HG2 " and "WAT1-971 -TIP3-H2 " only 1.47 A apart %atoms " -123 -ASP -HA " and "WAT1-96 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-692 -TIP3-H1 " and "WAT1-718 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-711 -TIP3-H2 " and "WAT1-719 -TIP3-H1 " only 1.48 A apart NBONDS: found 622895 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -2 -GLY -O " and "WAT1-584 -TIP3-H1 " only 1.46 A apart %atoms " -60 -PRO -HG2 " and "WAT1-166 -TIP3-H1 " only 1.48 A apart %atoms " -64 -GLU -OE2 " and "WAT1-61 -TIP3-H2 " only 1.45 A apart %atoms " -72 -SER -HB1 " and "WAT1-827 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-288 -TIP3-H1 " and "WAT1-290 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-839 -TIP3-H2 " and "WAT1-841 -TIP3-H1 " only 1.43 A apart NBONDS: found 625315 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -2 -GLY -O " and "WAT1-584 -TIP3-H1 " only 1.49 A apart %atoms " -78 -SER -HB2 " and "WAT1-361 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-337 -TIP3-OH2 " and "WAT1-767 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-839 -TIP3-H2 " and "WAT1-841 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-850 -TIP3-H1 " and "WAT1-859 -TIP3-H1 " only 1.42 A apart NBONDS: found 627558 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=738.142 E(kin)=8404.016 temperature=499.627 | | Etotal =-7665.874 grad(E)=34.804 E(BOND)=2400.223 E(ANGL)=2283.891 | | E(DIHE)=1237.751 E(IMPR)=212.875 E(VDW )=450.710 E(ELEC)=-14273.329 | | E(HARM)=0.000 E(CDIH)=3.361 E(NOE )=18.645 | ------------------------------------------------------------------------------- %atoms " -43 -ALA -HB1 " and "WAT1-922 -TIP3-H2 " only 1.39 A apart %atoms " -53 -ARG -HH12" and " -53 -ARG -HH22" only 1.48 A apart %atoms " -123 -ASP -HA " and "WAT1-96 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-850 -TIP3-H1 " and "WAT1-859 -TIP3-H1 " only 1.28 A apart NBONDS: found 629724 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -43 -ALA -HB1 " and "WAT1-922 -TIP3-H2 " only 1.37 A apart NBONDS: found 631494 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -43 -ALA -HB1 " and "WAT1-922 -TIP3-H2 " only 1.44 A apart %atoms " -47 -ASP -OD2 " and "WAT1-906 -TIP3-H2 " only 1.47 A apart %atoms " -73 -GLU -OE1 " and "WAT1-831 -TIP3-H1 " only 1.49 A apart NBONDS: found 633382 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=637.856 E(kin)=8480.392 temperature=504.168 | | Etotal =-7842.536 grad(E)=34.454 E(BOND)=2313.628 E(ANGL)=2248.326 | | E(DIHE)=1247.565 E(IMPR)=202.829 E(VDW )=481.636 E(ELEC)=-14363.908 | | E(HARM)=0.000 E(CDIH)=0.859 E(NOE )=26.530 | ------------------------------------------------------------------------------- %atoms " -31 -LYS -O " and "WAT1-1118-TIP3-H2 " only 1.50 A apart %atoms " -123 -ASP -HA " and "WAT1-96 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-462 -TIP3-H2 " and "WAT1-488 -TIP3-OH2 " only 1.49 A apart NBONDS: found 635491 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -61 -GLY -O " and "WAT1-65 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-1028-TIP3-H1 " and "WAT1-1031-TIP3-H1 " only 1.39 A apart %atoms "WAT1-1119-TIP3-H1 " and "WAT1-1143-TIP3-H1 " only 1.42 A apart %atoms "WAT1-1145-TIP3-OH2 " and "WAT1-1157-TIP3-H2 " only 1.45 A apart NBONDS: found 637583 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -9 -SER -OG " and "WAT1-583 -TIP3-H1 " only 1.49 A apart %atoms " -30 -PRO -HG1 " and " -40 -PHE -HZ " only 1.46 A apart %atoms "WAT1-768 -TIP3-H1 " and "WAT1-769 -TIP3-H1 " only 1.42 A apart %atoms "WAT1-1015-TIP3-H1 " and "WAT1-1036-TIP3-H2 " only 1.44 A apart %atoms "WAT1-1119-TIP3-H1 " and "WAT1-1143-TIP3-H1 " only 1.41 A apart NBONDS: found 639482 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=586.313 E(kin)=8435.009 temperature=501.470 | | Etotal =-7848.696 grad(E)=34.687 E(BOND)=2394.532 E(ANGL)=2276.069 | | E(DIHE)=1244.746 E(IMPR)=207.128 E(VDW )=417.542 E(ELEC)=-14412.955 | | E(HARM)=0.000 E(CDIH)=3.762 E(NOE )=20.479 | ------------------------------------------------------------------------------- %atoms " -30 -PRO -HG1 " and " -40 -PHE -HZ " only 1.49 A apart %atoms "WAT1-22 -TIP3-H1 " and "WAT1-42 -TIP3-H2 " only 1.46 A apart NBONDS: found 641602 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-206 -TIP3-H2 " and "WAT1-489 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-476 -TIP3-H2 " and "WAT1-495 -TIP3-OH2 " only 1.49 A apart NBONDS: found 643492 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -60 -PRO -O " and "WAT1-185 -TIP3-H2 " only 1.50 A apart %atoms " -123 -ASP -OD2 " and "WAT1-74 -TIP3-H1 " only 1.42 A apart %atoms " -124 -ILE -HG23" and "WAT1-149 -TIP3-H2 " only 1.38 A apart %atoms "WAT1-371 -TIP3-H1 " and "WAT1-375 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-596 -TIP3-H2 " and "WAT1-598 -TIP3-OH2 " only 1.48 A apart NBONDS: found 645371 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=579.071 E(kin)=8422.679 temperature=500.737 | | Etotal =-7843.608 grad(E)=34.576 E(BOND)=2353.992 E(ANGL)=2208.436 | | E(DIHE)=1231.795 E(IMPR)=192.292 E(VDW )=444.444 E(ELEC)=-14303.193 | | E(HARM)=0.000 E(CDIH)=2.219 E(NOE )=26.407 | ------------------------------------------------------------------------------- %atoms " -45 -LEU -HD11" and " -51 -LEU -HD21" only 1.45 A apart %atoms " -103 -GLN -OE1 " and "WAT1-807 -TIP3-H2 " only 1.50 A apart %atoms " -116 -THR -OG1 " and "WAT1-406 -TIP3-H1 " only 1.48 A apart %atoms " -124 -ILE -HG23" and "WAT1-149 -TIP3-H2 " only 1.40 A apart NBONDS: found 647147 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -29 -SER -OG " and "WAT1-659 -TIP3-H2 " only 1.49 A apart %atoms " -102 -TYR -OH " and "WAT1-940 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-1021-TIP3-H2 " and "WAT1-1030-TIP3-H1 " only 1.41 A apart NBONDS: found 648913 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -9 -SER -OG " and "WAT1-583 -TIP3-H1 " only 1.43 A apart %atoms " -60 -PRO -O " and "WAT1-185 -TIP3-H2 " only 1.43 A apart %atoms " -71 -ARG -HE " and " -71 -ARG -HH21" only 1.44 A apart %atoms "WAT1-358 -TIP3-H1 " and "WAT1-384 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-561 -TIP3-H1 " and "WAT1-627 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1021-TIP3-H2 " and "WAT1-1030-TIP3-H1 " only 1.44 A apart %atoms "WAT1-1071-TIP3-H2 " and "WAT1-1080-TIP3-H2 " only 1.49 A apart %atoms "WAT1-1086-TIP3-H2 " and "WAT1-1088-TIP3-H2 " only 1.36 A apart NBONDS: found 650324 intra-atom interactions NBONDS: found 8 nonbonded violations %atoms " -57 -ARG -O " and "WAT1-175 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-84 -TIP3-H2 " and "WAT1-110 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-205 -TIP3-H2 " and "WAT1-377 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-358 -TIP3-H1 " and "WAT1-384 -TIP3-H1 " only 1.30 A apart %atoms "WAT1-418 -TIP3-H1 " and "WAT1-419 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-1086-TIP3-H2 " and "WAT1-1088-TIP3-H2 " only 1.36 A apart NBONDS: found 651619 intra-atom interactions NBONDS: found 6 nonbonded violations ----------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=438.867 E(kin)=8468.100 temperature=503.437 | | Etotal =-8029.233 grad(E)=34.386 E(BOND)=2321.924 E(ANGL)=2269.882 | | E(DIHE)=1232.891 E(IMPR)=210.142 E(VDW )=370.689 E(ELEC)=-14462.965 | | E(HARM)=0.000 E(CDIH)=2.250 E(NOE )=25.953 | ------------------------------------------------------------------------------- %atoms " -105 -GLN -OE1 " and "WAT1-777 -TIP3-H1 " only 1.35 A apart %atoms "WAT1-205 -TIP3-H2 " and "WAT1-377 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-970 -TIP3-OH2 " and "WAT1-992 -TIP3-H1 " only 1.46 A apart NBONDS: found 653426 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -23 -THR -OG1 " and "WAT1-647 -TIP3-H1 " only 1.45 A apart NBONDS: found 655276 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -38 -GLU -OE2 " and "WAT1-854 -TIP3-H2 " only 1.47 A apart %atoms " -77 -LEU -HB1 " and "WAT1-291 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-1047-TIP3-OH2 " and "WAT1-1108-TIP3-H1 " only 1.48 A apart %atoms "WAT1-1149-TIP3-OH2 " and "WAT1-1153-TIP3-H1 " only 1.48 A apart NBONDS: found 656727 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=366.188 E(kin)=8380.773 temperature=498.245 | | Etotal =-8014.585 grad(E)=34.203 E(BOND)=2323.102 E(ANGL)=2221.690 | | E(DIHE)=1255.592 E(IMPR)=185.328 E(VDW )=511.964 E(ELEC)=-14534.501 | | E(HARM)=0.000 E(CDIH)=3.211 E(NOE )=19.029 | ------------------------------------------------------------------------------- %atoms " -41 -LEU -HA " and " -44 -SER -HG " only 1.48 A apart %atoms " -77 -LEU -HB1 " and "WAT1-291 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-1126-TIP3-H1 " and "WAT1-1130-TIP3-OH2 " only 1.43 A apart NBONDS: found 658321 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -92 -ARG -O " and "WAT1-324 -TIP3-H1 " only 1.50 A apart NBONDS: found 660142 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-112 -TIP3-H2 " and "WAT1-443 -TIP3-H2 " only 1.48 A apart NBONDS: found 661777 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 1000 at 4.00000 ps --------------------- | E(kin)+E(total)=304.491 E(kin)=8398.899 temperature=499.323 | | Etotal =-8094.408 grad(E)=34.481 E(BOND)=2347.217 E(ANGL)=2292.987 | | E(DIHE)=1255.850 E(IMPR)=190.395 E(VDW )=415.193 E(ELEC)=-14622.573 | | E(HARM)=0.000 E(CDIH)=2.591 E(NOE )=23.931 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.02446 0.01039 0.01432 ang. mom. [amu A/ps] : 624003.74785 -19697.57354 -30783.81129 kin. ener. [Kcal/mol] : 0.61444 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 9765 exclusions and 5057 interactions(1-4) %atoms "WAT1-112 -TIP3-H2 " and "WAT1-443 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-896 -TIP3-OH2 " and "WAT1-903 -TIP3-H2 " only 1.48 A apart NBONDS: found 662165 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1486.153 E(kin)=8542.223 temperature=507.844 | | Etotal =-7056.070 grad(E)=34.954 E(BOND)=2347.217 E(ANGL)=2608.202 | | E(DIHE)=1883.774 E(IMPR)=285.593 E(VDW )=415.193 E(ELEC)=-14622.573 | | E(HARM)=0.000 E(CDIH)=2.591 E(NOE )=23.931 | ------------------------------------------------------------------------------- %atoms " -47 -ASP -OD2 " and "WAT1-906 -TIP3-H2 " only 1.47 A apart %atoms " -71 -ARG -O " and "WAT1-829 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-940 -TIP3-OH2 " and "WAT1-942 -TIP3-H1 " only 1.45 A apart NBONDS: found 662013 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -91 -LEU -O " and "WAT1-133 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-93 -TIP3-H2 " and "WAT1-94 -TIP3-OH2 " only 1.45 A apart %atoms "WAT1-104 -TIP3-OH2 " and "WAT1-140 -TIP3-H2 " only 1.50 A apart NBONDS: found 661928 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -65 -LYS -HA " and "WAT1-461 -TIP3-H2 " only 1.44 A apart NBONDS: found 661422 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1302.382 E(kin)=8506.313 temperature=505.709 | | Etotal =-7203.932 grad(E)=36.340 E(BOND)=2396.401 E(ANGL)=2405.417 | | E(DIHE)=1815.119 E(IMPR)=239.662 E(VDW )=389.664 E(ELEC)=-14467.395 | | E(HARM)=0.000 E(CDIH)=1.977 E(NOE )=15.223 | ------------------------------------------------------------------------------- %atoms " -9 -SER -OG " and "WAT1-583 -TIP3-H1 " only 1.46 A apart %atoms " -65 -LYS -HA " and "WAT1-461 -TIP3-H2 " only 1.50 A apart %atoms " -83 -PHE -HE1 " and " -113 -SER -HG " only 1.38 A apart %atoms " -126 -LEU -OT1 " and "WAT1-91 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-435 -TIP3-H2 " and "WAT1-452 -TIP3-H2 " only 1.50 A apart NBONDS: found 660857 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -53 -ARG -HA " and "WAT1-506 -TIP3-H2 " only 1.32 A apart %atoms " -92 -ARG -O " and "WAT1-324 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-435 -TIP3-H2 " and "WAT1-452 -TIP3-H2 " only 1.31 A apart %atoms "WAT1-615 -TIP3-H2 " and "WAT1-650 -TIP3-OH2 " only 1.49 A apart NBONDS: found 660373 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -53 -ARG -HA " and "WAT1-506 -TIP3-H2 " only 1.45 A apart %atoms " -65 -LYS -O " and "WAT1-372 -TIP3-H2 " only 1.45 A apart %atoms " -90 -SER -OG " and "WAT1-20 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-813 -TIP3-H1 " and "WAT1-976 -TIP3-H1 " only 1.49 A apart NBONDS: found 660107 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=967.917 E(kin)=8504.450 temperature=505.598 | | Etotal =-7536.534 grad(E)=34.310 E(BOND)=2518.103 E(ANGL)=2034.062 | | E(DIHE)=1797.500 E(IMPR)=238.278 E(VDW )=341.394 E(ELEC)=-14488.563 | | E(HARM)=0.000 E(CDIH)=3.543 E(NOE )=19.150 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.02059 0.02226 0.02067 ang. mom. [amu A/ps] :-307306.48675 534204.70319 296263.74667 kin. ener. [Kcal/mol] : 0.90840 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=880.199 E(kin)=8007.842 temperature=476.074 | | Etotal =-7127.643 grad(E)=34.896 E(BOND)=2518.103 E(ANGL)=2323.814 | | E(DIHE)=1797.500 E(IMPR)=357.416 E(VDW )=341.394 E(ELEC)=-14488.563 | | E(HARM)=0.000 E(CDIH)=3.543 E(NOE )=19.150 | ------------------------------------------------------------------------------- %atoms " -53 -ARG -HA " and "WAT1-506 -TIP3-H2 " only 1.36 A apart %atoms " -58 -LEU -HB1 " and " -121 -THR -HG22" only 1.48 A apart %atoms " -60 -PRO -O " and "WAT1-185 -TIP3-H2 " only 1.49 A apart %atoms " -77 -LEU -HB1 " and "WAT1-291 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-608 -TIP3-OH2 " and "WAT1-637 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-813 -TIP3-H1 " and "WAT1-976 -TIP3-H1 " only 1.46 A apart NBONDS: found 660128 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -53 -ARG -HA " and "WAT1-506 -TIP3-H2 " only 1.45 A apart %atoms " -77 -LEU -HB1 " and "WAT1-291 -TIP3-H2 " only 1.35 A apart %atoms "WAT1-76 -TIP3-H1 " and "WAT1-111 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-288 -TIP3-H2 " and "WAT1-290 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-950 -TIP3-H1 " and "WAT1-955 -TIP3-H2 " only 1.50 A apart NBONDS: found 660362 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -77 -LEU -HB1 " and "WAT1-291 -TIP3-H2 " only 1.44 A apart NBONDS: found 660715 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=473.399 E(kin)=8107.816 temperature=482.018 | | Etotal =-7634.417 grad(E)=36.042 E(BOND)=2408.529 E(ANGL)=2214.459 | | E(DIHE)=1786.309 E(IMPR)=281.581 E(VDW )=339.056 E(ELEC)=-14678.004 | | E(HARM)=0.000 E(CDIH)=1.927 E(NOE )=11.727 | ------------------------------------------------------------------------------- %atoms " -67 -TYR -HB1 " and "WAT1-470 -TIP3-H2 " only 1.41 A apart %atoms " -77 -LEU -HB1 " and "WAT1-291 -TIP3-H2 " only 1.38 A apart %atoms "WAT1-193 -TIP3-OH2 " and "WAT1-194 -TIP3-H2 " only 1.47 A apart NBONDS: found 660893 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -9 -SER -OG " and "WAT1-583 -TIP3-H1 " only 1.46 A apart %atoms " -35 -SER -O " and "WAT1-1098-TIP3-H2 " only 1.47 A apart %atoms " -44 -SER -HA " and "WAT1-944 -TIP3-H1 " only 1.50 A apart %atoms " -67 -TYR -HB1 " and "WAT1-470 -TIP3-H2 " only 1.46 A apart %atoms " -123 -ASP -HB2 " and "WAT1-74 -TIP3-H2 " only 1.46 A apart NBONDS: found 661256 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -44 -SER -HA " and "WAT1-944 -TIP3-H1 " only 1.37 A apart %atoms "WAT1-645 -TIP3-H1 " and "WAT1-646 -TIP3-OH2 " only 1.49 A apart NBONDS: found 661343 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=272.230 E(kin)=7946.377 temperature=472.420 | | Etotal =-7674.146 grad(E)=34.319 E(BOND)=2647.102 E(ANGL)=2045.020 | | E(DIHE)=1780.726 E(IMPR)=264.951 E(VDW )=437.598 E(ELEC)=-14871.317 | | E(HARM)=0.000 E(CDIH)=1.296 E(NOE )=20.478 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.00656 -0.03350 0.06784 ang. mom. [amu A/ps] :-108690.43335 314153.46585-480350.73700 kin. ener. [Kcal/mol] : 3.88882 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=318.689 E(kin)=7556.733 temperature=449.255 | | Etotal =-7238.043 grad(E)=35.063 E(BOND)=2647.102 E(ANGL)=2348.648 | | E(DIHE)=1780.726 E(IMPR)=397.426 E(VDW )=437.598 E(ELEC)=-14871.317 | | E(HARM)=0.000 E(CDIH)=1.296 E(NOE )=20.478 | ------------------------------------------------------------------------------- NBONDS: found 661276 intra-atom interactions NBONDS: found 661151 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-201.760 E(kin)=7572.631 temperature=450.200 | | Etotal =-7774.391 grad(E)=35.694 E(BOND)=2429.825 E(ANGL)=2084.556 | | E(DIHE)=1780.412 E(IMPR)=317.640 E(VDW )=366.947 E(ELEC)=-14775.090 | | E(HARM)=0.000 E(CDIH)=1.820 E(NOE )=19.498 | ------------------------------------------------------------------------------- %atoms " -11 -MET -HB1 " and "WAT1-606 -TIP3-H1 " only 1.50 A apart %atoms " -100 -ASP -OD1 " and "WAT1-274 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-337 -TIP3-H2 " and "WAT1-775 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-567 -TIP3-OH2 " and "WAT1-605 -TIP3-H1 " only 1.49 A apart NBONDS: found 660904 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -58 -LEU -HB1 " and " -121 -THR -HG22" only 1.47 A apart %atoms " -105 -GLN -O " and "WAT1-857 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-842 -TIP3-OH2 " and "WAT1-953 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-954 -TIP3-OH2 " and "WAT1-957 -TIP3-H1 " only 1.48 A apart NBONDS: found 661050 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -19 -THR -OG1 " and "WAT1-698 -TIP3-H1 " only 1.43 A apart %atoms " -58 -LEU -HB1 " and " -121 -THR -HG22" only 1.36 A apart %atoms "WAT1-128 -TIP3-H1 " and "WAT1-151 -TIP3-OH2 " only 1.50 A apart NBONDS: found 660926 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-397.828 E(kin)=7558.447 temperature=449.357 | | Etotal =-7956.275 grad(E)=34.314 E(BOND)=2572.571 E(ANGL)=1883.785 | | E(DIHE)=1781.657 E(IMPR)=299.800 E(VDW )=317.500 E(ELEC)=-14832.713 | | E(HARM)=0.000 E(CDIH)=2.693 E(NOE )=18.432 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.00097 -0.02620 -0.01294 ang. mom. [amu A/ps] : 268670.39280 119629.48844 105191.86563 kin. ener. [Kcal/mol] : 0.57658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-441.086 E(kin)=7078.986 temperature=420.853 | | Etotal =-7520.071 grad(E)=35.184 E(BOND)=2572.571 E(ANGL)=2170.090 | | E(DIHE)=1781.657 E(IMPR)=449.700 E(VDW )=317.500 E(ELEC)=-14832.713 | | E(HARM)=0.000 E(CDIH)=2.693 E(NOE )=18.432 | ------------------------------------------------------------------------------- %atoms " -58 -LEU -HB1 " and " -121 -THR -HG22" only 1.39 A apart %atoms " -90 -SER -OG " and "WAT1-20 -TIP3-H1 " only 1.46 A apart NBONDS: found 660899 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-954 -TIP3-OH2 " and "WAT1-957 -TIP3-H1 " only 1.49 A apart NBONDS: found 661269 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1078.787 E(kin)=7249.371 temperature=430.982 | | Etotal =-8328.158 grad(E)=34.450 E(BOND)=2360.430 E(ANGL)=1859.792 | | E(DIHE)=1769.359 E(IMPR)=333.257 E(VDW )=352.829 E(ELEC)=-15021.063 | | E(HARM)=0.000 E(CDIH)=0.663 E(NOE )=16.576 | ------------------------------------------------------------------------------- %atoms " -67 -TYR -OH " and "WAT1-369 -TIP3-H1 " only 1.49 A apart %atoms " -81 -ARG -HD1 " and " -84 -LEU -HD11" only 1.47 A apart NBONDS: found 661464 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-832 -TIP3-H1 " and "WAT1-834 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-847 -TIP3-OH2 " and "WAT1-859 -TIP3-H2 " only 1.50 A apart NBONDS: found 661628 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 662081 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1215.927 E(kin)=7205.893 temperature=428.397 | | Etotal =-8421.820 grad(E)=32.992 E(BOND)=2478.766 E(ANGL)=1777.751 | | E(DIHE)=1745.479 E(IMPR)=336.403 E(VDW )=396.387 E(ELEC)=-15177.622 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=20.911 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.02465 0.01438 -0.01258 ang. mom. [amu A/ps] : 77727.43521-172096.24382-301818.14220 kin. ener. [Kcal/mol] : 0.65591 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-1220.265 E(kin)=6762.664 temperature=402.047 | | Etotal =-7982.929 grad(E)=34.031 E(BOND)=2478.766 E(ANGL)=2048.440 | | E(DIHE)=1745.479 E(IMPR)=504.606 E(VDW )=396.387 E(ELEC)=-15177.622 | | E(HARM)=0.000 E(CDIH)=0.104 E(NOE )=20.911 | ------------------------------------------------------------------------------- %atoms " -11 -MET -O " and "WAT1-571 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-89 -TIP3-OH2 " and "WAT1-112 -TIP3-H1 " only 1.49 A apart NBONDS: found 662186 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -11 -MET -O " and "WAT1-571 -TIP3-H1 " only 1.50 A apart %atoms " -23 -THR -O " and "WAT1-213 -TIP3-H1 " only 1.48 A apart %atoms " -59 -LEU -HB1 " and " -62 -THR -HG1 " only 1.49 A apart NBONDS: found 661985 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1842.586 E(kin)=6767.704 temperature=402.347 | | Etotal =-8610.290 grad(E)=33.418 E(BOND)=2239.544 E(ANGL)=1797.142 | | E(DIHE)=1759.069 E(IMPR)=335.745 E(VDW )=405.881 E(ELEC)=-15163.057 | | E(HARM)=0.000 E(CDIH)=0.179 E(NOE )=15.207 | ------------------------------------------------------------------------------- %atoms " -5 -HIS -O " and "WAT1-568 -TIP3-H2 " only 1.47 A apart %atoms " -107 -PHE -HD2 " and "WAT1-853 -TIP3-H2 " only 1.46 A apart %atoms " -112 -SER -OG " and "WAT1-426 -TIP3-H1 " only 1.48 A apart NBONDS: found 662172 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -83 -PHE -HE1 " and " -96 -PHE -HE1 " only 1.48 A apart %atoms " -107 -PHE -HD2 " and "WAT1-853 -TIP3-H2 " only 1.43 A apart %atoms " -112 -SER -OG " and "WAT1-426 -TIP3-H1 " only 1.43 A apart NBONDS: found 662077 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -9 -SER -OG " and "WAT1-583 -TIP3-H1 " only 1.49 A apart %atoms " -35 -SER -OG " and "WAT1-1125-TIP3-H1 " only 1.37 A apart %atoms " -58 -LEU -HB1 " and " -121 -THR -HG22" only 1.47 A apart %atoms " -107 -PHE -HD2 " and "WAT1-853 -TIP3-H2 " only 1.49 A apart %atoms " -116 -THR -OG1 " and "WAT1-406 -TIP3-H1 " only 1.46 A apart NBONDS: found 662140 intra-atom interactions NBONDS: found 5 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2042.940 E(kin)=6817.086 temperature=405.283 | | Etotal =-8860.026 grad(E)=31.853 E(BOND)=2343.439 E(ANGL)=1621.004 | | E(DIHE)=1767.905 E(IMPR)=310.367 E(VDW )=497.316 E(ELEC)=-15412.495 | | E(HARM)=0.000 E(CDIH)=0.139 E(NOE )=12.299 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.01586 -0.03319 0.01839 ang. mom. [amu A/ps] : 11628.69791 216123.99203 273575.05784 kin. ener. [Kcal/mol] : 1.14054 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-2201.391 E(kin)=6258.491 temperature=372.073 | | Etotal =-8459.883 grad(E)=32.979 E(BOND)=2343.439 E(ANGL)=1865.964 | | E(DIHE)=1767.905 E(IMPR)=465.550 E(VDW )=497.316 E(ELEC)=-15412.495 | | E(HARM)=0.000 E(CDIH)=0.139 E(NOE )=12.299 | ------------------------------------------------------------------------------- %atoms " -35 -SER -OG " and "WAT1-1125-TIP3-H1 " only 1.40 A apart %atoms " -58 -LEU -HB1 " and " -121 -THR -HG22" only 1.38 A apart NBONDS: found 662385 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -112 -SER -OG " and "WAT1-426 -TIP3-H1 " only 1.45 A apart NBONDS: found 662354 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2682.538 E(kin)=6283.924 temperature=373.586 | | Etotal =-8966.462 grad(E)=33.457 E(BOND)=2212.216 E(ANGL)=1725.935 | | E(DIHE)=1771.618 E(IMPR)=319.983 E(VDW )=483.476 E(ELEC)=-15496.462 | | E(HARM)=0.000 E(CDIH)=0.675 E(NOE )=16.098 | ------------------------------------------------------------------------------- %atoms " -5 -HIS -O " and "WAT1-568 -TIP3-H2 " only 1.47 A apart %atoms " -106 -ASN -OD1 " and "WAT1-272 -TIP3-H1 " only 1.48 A apart %atoms " -123 -ASP -O " and "WAT1-95 -TIP3-H2 " only 1.49 A apart NBONDS: found 662660 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -7 -HIS -O " and "WAT1-600 -TIP3-H2 " only 1.46 A apart NBONDS: found 662899 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -47 -ASP -OD2 " and "WAT1-906 -TIP3-H2 " only 1.46 A apart NBONDS: found 663459 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2953.112 E(kin)=6324.597 temperature=376.004 | | Etotal =-9277.709 grad(E)=31.508 E(BOND)=2246.705 E(ANGL)=1597.870 | | E(DIHE)=1768.765 E(IMPR)=331.293 E(VDW )=481.850 E(ELEC)=-15722.111 | | E(HARM)=0.000 E(CDIH)=1.185 E(NOE )=16.734 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.00534 0.02757 0.00867 ang. mom. [amu A/ps] :-152341.17082-132078.09551-129697.94294 kin. ener. [Kcal/mol] : 0.58250 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-3061.097 E(kin)=5813.762 temperature=345.634 | | Etotal =-8874.860 grad(E)=32.890 E(BOND)=2246.705 E(ANGL)=1835.072 | | E(DIHE)=1768.765 E(IMPR)=496.939 E(VDW )=481.850 E(ELEC)=-15722.111 | | E(HARM)=0.000 E(CDIH)=1.185 E(NOE )=16.734 | ------------------------------------------------------------------------------- %atoms " -108 -ASN -OD1 " and "WAT1-399 -TIP3-H2 " only 1.50 A apart NBONDS: found 663671 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -73 -GLU -HB1 " and "WAT1-796 -TIP3-H2 " only 1.45 A apart %atoms " -73 -GLU -OE1 " and "WAT1-759 -TIP3-H2 " only 1.50 A apart NBONDS: found 664077 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3581.435 E(kin)=5819.882 temperature=345.998 | | Etotal =-9401.318 grad(E)=33.323 E(BOND)=2101.509 E(ANGL)=1648.785 | | E(DIHE)=1771.685 E(IMPR)=337.721 E(VDW )=538.264 E(ELEC)=-15814.826 | | E(HARM)=0.000 E(CDIH)=0.658 E(NOE )=14.887 | ------------------------------------------------------------------------------- %atoms " -33 -THR -OG1 " and "WAT1-695 -TIP3-H1 " only 1.47 A apart %atoms " -60 -PRO -HG1 " and "WAT1-148 -TIP3-H1 " only 1.44 A apart %atoms " -73 -GLU -HB1 " and "WAT1-796 -TIP3-H2 " only 1.40 A apart NBONDS: found 664327 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -25 -GLY -O " and "WAT1-525 -TIP3-H2 " only 1.46 A apart %atoms " -60 -PRO -HG1 " and "WAT1-148 -TIP3-H1 " only 1.39 A apart %atoms " -65 -LYS -O " and "WAT1-372 -TIP3-H2 " only 1.49 A apart NBONDS: found 664960 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3840.652 E(kin)=5980.271 temperature=355.533 | | Etotal =-9820.923 grad(E)=30.880 E(BOND)=2151.342 E(ANGL)=1447.568 | | E(DIHE)=1765.057 E(IMPR)=330.062 E(VDW )=597.109 E(ELEC)=-16126.588 | | E(HARM)=0.000 E(CDIH)=3.651 E(NOE )=10.876 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.02941 -0.03347 0.02407 ang. mom. [amu A/ps] :-108867.69246-185773.26034 219504.02791 kin. ener. [Kcal/mol] : 1.72912 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-4077.305 E(kin)=5390.585 temperature=320.476 | | Etotal =-9467.890 grad(E)=32.438 E(BOND)=2151.342 E(ANGL)=1666.585 | | E(DIHE)=1765.057 E(IMPR)=464.078 E(VDW )=597.109 E(ELEC)=-16126.588 | | E(HARM)=0.000 E(CDIH)=3.651 E(NOE )=10.876 | ------------------------------------------------------------------------------- %atoms " -102 -TYR -OH " and "WAT1-940 -TIP3-H2 " only 1.48 A apart %atoms " -107 -PHE -HD2 " and "WAT1-853 -TIP3-H2 " only 1.46 A apart NBONDS: found 665495 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -10 -HIS -O " and "WAT1-571 -TIP3-H2 " only 1.47 A apart NBONDS: found 665444 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4573.247 E(kin)=5449.412 temperature=323.973 | | Etotal =-10022.659 grad(E)=32.109 E(BOND)=1974.471 E(ANGL)=1555.529 | | E(DIHE)=1756.080 E(IMPR)=284.413 E(VDW )=571.103 E(ELEC)=-16178.203 | | E(HARM)=0.000 E(CDIH)=0.966 E(NOE )=12.983 | ------------------------------------------------------------------------------- %atoms " -72 -SER -OG " and "WAT1-820 -TIP3-H2 " only 1.48 A apart NBONDS: found 665765 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -23 -THR -O " and "WAT1-213 -TIP3-H1 " only 1.47 A apart NBONDS: found 666190 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ2 " only 1.50 A apart NBONDS: found 666499 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-4802.133 E(kin)=5527.661 temperature=328.625 | | Etotal =-10329.793 grad(E)=30.414 E(BOND)=2093.112 E(ANGL)=1330.068 | | E(DIHE)=1761.967 E(IMPR)=311.536 E(VDW )=663.895 E(ELEC)=-16509.377 | | E(HARM)=0.000 E(CDIH)=0.799 E(NOE )=18.207 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.00320 -0.01685 -0.00185 ang. mom. [amu A/ps] : 73249.10276 242948.88862 122604.30221 kin. ener. [Kcal/mol] : 0.20056 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-5040.014 E(kin)=4980.619 temperature=296.103 | | Etotal =-10020.633 grad(E)=32.280 E(BOND)=2093.112 E(ANGL)=1533.217 | | E(DIHE)=1761.967 E(IMPR)=417.547 E(VDW )=663.895 E(ELEC)=-16509.377 | | E(HARM)=0.000 E(CDIH)=0.799 E(NOE )=18.207 | ------------------------------------------------------------------------------- NBONDS: found 666948 intra-atom interactions %atoms " -102 -TYR -OH " and "WAT1-940 -TIP3-H2 " only 1.50 A apart NBONDS: found 667358 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-5501.870 E(kin)=5099.863 temperature=303.192 | | Etotal =-10601.733 grad(E)=32.157 E(BOND)=1885.369 E(ANGL)=1414.177 | | E(DIHE)=1771.876 E(IMPR)=281.656 E(VDW )=615.926 E(ELEC)=-16583.868 | | E(HARM)=0.000 E(CDIH)=0.000 E(NOE )=13.130 | ------------------------------------------------------------------------------- %atoms " -22 -ILE -O " and "WAT1-686 -TIP3-H2 " only 1.49 A apart %atoms " -96 -PHE -O " and "WAT1-329 -TIP3-H1 " only 1.48 A apart NBONDS: found 668094 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -95 -THR -O " and "WAT1-260 -TIP3-H2 " only 1.45 A apart NBONDS: found 668867 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5636.241 E(kin)=5096.365 temperature=302.984 | | Etotal =-10732.607 grad(E)=30.226 E(BOND)=1876.748 E(ANGL)=1243.892 | | E(DIHE)=1770.274 E(IMPR)=280.887 E(VDW )=682.213 E(ELEC)=-16602.929 | | E(HARM)=0.000 E(CDIH)=1.619 E(NOE )=14.689 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.01937 0.01690 0.02754 ang. mom. [amu A/ps] : 340428.15000-198913.59369 -41998.63402 kin. ener. [Kcal/mol] : 0.95692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-5798.999 E(kin)=4639.023 temperature=275.795 | | Etotal =-10438.023 grad(E)=32.534 E(BOND)=1876.748 E(ANGL)=1436.259 | | E(DIHE)=1770.274 E(IMPR)=383.104 E(VDW )=682.213 E(ELEC)=-16602.929 | | E(HARM)=0.000 E(CDIH)=1.619 E(NOE )=14.689 | ------------------------------------------------------------------------------- %atoms " -61 -GLY -O " and "WAT1-65 -TIP3-H1 " only 1.50 A apart %atoms " -91 -LEU -O " and "WAT1-133 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-1175-TIP3-H1 " and "WAT1-1177-TIP3-H2 " only 1.48 A apart NBONDS: found 669464 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 669931 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6388.887 E(kin)=4676.631 temperature=278.030 | | Etotal =-11065.518 grad(E)=31.609 E(BOND)=1812.725 E(ANGL)=1265.532 | | E(DIHE)=1756.644 E(IMPR)=277.148 E(VDW )=655.837 E(ELEC)=-16844.686 | | E(HARM)=0.000 E(CDIH)=0.802 E(NOE )=10.480 | ------------------------------------------------------------------------------- NBONDS: found 670346 intra-atom interactions NBONDS: found 671085 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6588.814 E(kin)=4667.093 temperature=277.463 | | Etotal =-11255.908 grad(E)=30.590 E(BOND)=1807.576 E(ANGL)=1209.569 | | E(DIHE)=1759.087 E(IMPR)=287.178 E(VDW )=732.151 E(ELEC)=-17063.670 | | E(HARM)=0.000 E(CDIH)=0.085 E(NOE )=12.115 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.02451 0.00023 -0.01223 ang. mom. [amu A/ps] : 30705.30295-233853.30972-106143.92947 kin. ener. [Kcal/mol] : 0.50607 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-6847.220 E(kin)=4119.326 temperature=244.898 | | Etotal =-10966.545 grad(E)=33.636 E(BOND)=1807.576 E(ANGL)=1398.408 | | E(DIHE)=1759.087 E(IMPR)=387.702 E(VDW )=732.151 E(ELEC)=-17063.670 | | E(HARM)=0.000 E(CDIH)=0.085 E(NOE )=12.115 | ------------------------------------------------------------------------------- %atoms " -35 -SER -OG " and "WAT1-1125-TIP3-H1 " only 1.49 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ2 " only 1.48 A apart NBONDS: found 671742 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ2 " only 1.47 A apart NBONDS: found 672038 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7314.503 E(kin)=4179.793 temperature=248.493 | | Etotal =-11494.296 grad(E)=32.216 E(BOND)=1668.290 E(ANGL)=1249.482 | | E(DIHE)=1760.504 E(IMPR)=287.681 E(VDW )=691.291 E(ELEC)=-17163.387 | | E(HARM)=0.000 E(CDIH)=0.000 E(NOE )=11.843 | ------------------------------------------------------------------------------- %atoms " -43 -ALA -O " and "WAT1-906 -TIP3-H1 " only 1.48 A apart NBONDS: found 672416 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -31 -LYS -O " and "WAT1-1118-TIP3-H1 " only 1.48 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ2 " only 1.47 A apart NBONDS: found 673246 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7562.974 E(kin)=4233.749 temperature=251.701 | | Etotal =-11796.723 grad(E)=30.765 E(BOND)=1702.916 E(ANGL)=1045.301 | | E(DIHE)=1760.627 E(IMPR)=276.476 E(VDW )=788.791 E(ELEC)=-17383.710 | | E(HARM)=0.000 E(CDIH)=0.945 E(NOE )=11.932 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.03206 0.02037 0.02242 ang. mom. [amu A/ps] : -59453.17600 153743.02202-239036.63304 kin. ener. [Kcal/mol] : 1.31209 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-7832.659 E(kin)=3773.593 temperature=224.344 | | Etotal =-11606.252 grad(E)=33.214 E(BOND)=1702.916 E(ANGL)=1205.356 | | E(DIHE)=1760.627 E(IMPR)=306.892 E(VDW )=788.791 E(ELEC)=-17383.710 | | E(HARM)=0.000 E(CDIH)=0.945 E(NOE )=11.932 | ------------------------------------------------------------------------------- %atoms " -43 -ALA -O " and "WAT1-906 -TIP3-H1 " only 1.50 A apart %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ2 " only 1.47 A apart NBONDS: found 673543 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8293.276 E(kin)=3760.339 temperature=223.556 | | Etotal =-12053.615 grad(E)=32.751 E(BOND)=1600.036 E(ANGL)=1138.665 | | E(DIHE)=1752.417 E(IMPR)=257.704 E(VDW )=778.160 E(ELEC)=-17591.352 | | E(HARM)=0.000 E(CDIH)=0.522 E(NOE )=10.233 | ------------------------------------------------------------------------------- NBONDS: found 673951 intra-atom interactions NBONDS: found 674722 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-8562.193 E(kin)=3862.955 temperature=229.657 | | Etotal =-12425.149 grad(E)=30.362 E(BOND)=1566.267 E(ANGL)=989.944 | | E(DIHE)=1739.523 E(IMPR)=244.909 E(VDW )=861.724 E(ELEC)=-17836.680 | | E(HARM)=0.000 E(CDIH)=0.591 E(NOE )=8.574 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.01540 0.02406 -0.00799 ang. mom. [amu A/ps] :-224773.18462 37094.11193 -47953.22241 kin. ener. [Kcal/mol] : 0.59337 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-9033.489 E(kin)=3299.105 temperature=196.135 | | Etotal =-12332.595 grad(E)=31.721 E(BOND)=1566.267 E(ANGL)=1082.498 | | E(DIHE)=1739.523 E(IMPR)=244.909 E(VDW )=861.724 E(ELEC)=-17836.680 | | E(HARM)=0.000 E(CDIH)=0.591 E(NOE )=8.574 | ------------------------------------------------------------------------------- NBONDS: found 675441 intra-atom interactions NBONDS: found 675843 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9327.424 E(kin)=3409.303 temperature=202.686 | | Etotal =-12736.727 grad(E)=31.000 E(BOND)=1431.490 E(ANGL)=1003.728 | | E(DIHE)=1731.262 E(IMPR)=216.542 E(VDW )=824.675 E(ELEC)=-17957.434 | | E(HARM)=0.000 E(CDIH)=0.000 E(NOE )=13.011 | ------------------------------------------------------------------------------- NBONDS: found 676251 intra-atom interactions NBONDS: found 676942 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-9478.353 E(kin)=3389.699 temperature=201.521 | | Etotal =-12868.052 grad(E)=30.809 E(BOND)=1455.559 E(ANGL)=926.861 | | E(DIHE)=1739.957 E(IMPR)=224.580 E(VDW )=908.102 E(ELEC)=-18134.329 | | E(HARM)=0.000 E(CDIH)=2.051 E(NOE )=9.168 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.00001 -0.00766 0.00925 ang. mom. [amu A/ps] : -68869.68846 247604.03622 128685.59707 kin. ener. [Kcal/mol] : 0.09731 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-9910.384 E(kin)=2957.668 temperature=175.836 | | Etotal =-12868.052 grad(E)=30.809 E(BOND)=1455.559 E(ANGL)=926.861 | | E(DIHE)=1739.957 E(IMPR)=224.580 E(VDW )=908.102 E(ELEC)=-18134.329 | | E(HARM)=0.000 E(CDIH)=2.051 E(NOE )=9.168 | ------------------------------------------------------------------------------- NBONDS: found 677561 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10296.738 E(kin)=3005.230 temperature=178.664 | | Etotal =-13301.967 grad(E)=28.992 E(BOND)=1333.545 E(ANGL)=885.828 | | E(DIHE)=1726.843 E(IMPR)=195.809 E(VDW )=965.518 E(ELEC)=-18416.541 | | E(HARM)=0.000 E(CDIH)=0.255 E(NOE )=6.776 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ2 " only 1.46 A apart NBONDS: found 677864 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 678641 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10423.568 E(kin)=2969.057 temperature=176.513 | | Etotal =-13392.625 grad(E)=29.181 E(BOND)=1419.731 E(ANGL)=839.047 | | E(DIHE)=1729.127 E(IMPR)=209.157 E(VDW )=995.449 E(ELEC)=-18594.741 | | E(HARM)=0.000 E(CDIH)=0.000 E(NOE )=9.604 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.01916 -0.02102 0.01037 ang. mom. [amu A/ps] :-124272.65718 -36603.30789 94216.65459 kin. ener. [Kcal/mol] : 0.61805 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-10859.540 E(kin)=2533.085 temperature=150.594 | | Etotal =-13392.625 grad(E)=29.181 E(BOND)=1419.731 E(ANGL)=839.047 | | E(DIHE)=1729.127 E(IMPR)=209.157 E(VDW )=995.449 E(ELEC)=-18594.741 | | E(HARM)=0.000 E(CDIH)=0.000 E(NOE )=9.604 | ------------------------------------------------------------------------------- NBONDS: found 679290 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11206.198 E(kin)=2566.540 temperature=152.583 | | Etotal =-13772.738 grad(E)=27.674 E(BOND)=1285.862 E(ANGL)=813.593 | | E(DIHE)=1724.846 E(IMPR)=180.699 E(VDW )=1036.794 E(ELEC)=-18821.108 | | E(HARM)=0.000 E(CDIH)=1.169 E(NOE )=5.407 | ------------------------------------------------------------------------------- NBONDS: found 679963 intra-atom interactions NBONDS: found 680998 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-11334.041 E(kin)=2543.550 temperature=151.217 | | Etotal =-13877.590 grad(E)=28.159 E(BOND)=1301.857 E(ANGL)=726.207 | | E(DIHE)=1721.126 E(IMPR)=180.571 E(VDW )=1020.610 E(ELEC)=-18838.370 | | E(HARM)=0.000 E(CDIH)=0.536 E(NOE )=9.874 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.01168 -0.02378 -0.02377 ang. mom. [amu A/ps] :-136684.58743 61141.74571 -97421.43516 kin. ener. [Kcal/mol] : 0.85443 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-11803.886 E(kin)=2073.704 temperature=123.284 | | Etotal =-13877.590 grad(E)=28.159 E(BOND)=1301.857 E(ANGL)=726.207 | | E(DIHE)=1721.126 E(IMPR)=180.571 E(VDW )=1020.610 E(ELEC)=-18838.370 | | E(HARM)=0.000 E(CDIH)=0.536 E(NOE )=9.874 | ------------------------------------------------------------------------------- %atoms " -107 -PHE -HD2 " and "WAT1-853 -TIP3-H2 " only 1.47 A apart NBONDS: found 681758 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12184.505 E(kin)=2159.348 temperature=128.375 | | Etotal =-14343.853 grad(E)=25.141 E(BOND)=1139.438 E(ANGL)=669.654 | | E(DIHE)=1720.332 E(IMPR)=162.456 E(VDW )=1042.083 E(ELEC)=-19083.349 | | E(HARM)=0.000 E(CDIH)=0.187 E(NOE )=5.345 | ------------------------------------------------------------------------------- %atoms " -46 -LYS -HB1 " and " -46 -LYS -HZ2 " only 1.46 A apart %atoms " -107 -PHE -HD2 " and "WAT1-853 -TIP3-H2 " only 1.32 A apart NBONDS: found 682292 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -107 -PHE -HD2 " and "WAT1-853 -TIP3-H2 " only 1.27 A apart NBONDS: found 683497 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12270.258 E(kin)=2114.840 temperature=125.729 | | Etotal =-14385.098 grad(E)=26.400 E(BOND)=1186.907 E(ANGL)=678.922 | | E(DIHE)=1715.967 E(IMPR)=175.982 E(VDW )=1094.996 E(ELEC)=-19246.113 | | E(HARM)=0.000 E(CDIH)=0.855 E(NOE )=7.387 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.01917 0.00740 0.00250 ang. mom. [amu A/ps] :-134389.41020 184042.72675 -30888.48359 kin. ener. [Kcal/mol] : 0.28903 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-12717.620 E(kin)=1667.477 temperature=99.133 | | Etotal =-14385.098 grad(E)=26.400 E(BOND)=1186.907 E(ANGL)=678.922 | | E(DIHE)=1715.967 E(IMPR)=175.982 E(VDW )=1094.996 E(ELEC)=-19246.113 | | E(HARM)=0.000 E(CDIH)=0.855 E(NOE )=7.387 | ------------------------------------------------------------------------------- %atoms " -107 -PHE -HD2 " and "WAT1-853 -TIP3-H2 " only 1.40 A apart NBONDS: found 684197 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13096.241 E(kin)=1734.615 temperature=103.125 | | Etotal =-14830.856 grad(E)=23.671 E(BOND)=1062.665 E(ANGL)=564.242 | | E(DIHE)=1708.308 E(IMPR)=151.968 E(VDW )=1093.611 E(ELEC)=-19419.751 | | E(HARM)=0.000 E(CDIH)=0.205 E(NOE )=7.895 | ------------------------------------------------------------------------------- %atoms " -9 -SER -OG " and "WAT1-583 -TIP3-H1 " only 1.49 A apart NBONDS: found 685176 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-13190.295 E(kin)=1687.036 temperature=100.296 | | Etotal =-14877.332 grad(E)=24.719 E(BOND)=1095.629 E(ANGL)=554.709 | | E(DIHE)=1709.922 E(IMPR)=151.250 E(VDW )=1238.349 E(ELEC)=-19633.486 | | E(HARM)=0.000 E(CDIH)=0.226 E(NOE )=6.068 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : 0.00565 -0.00443 -0.02191 ang. mom. [amu A/ps] : 106440.52721 114680.32802 137575.55196 kin. ener. [Kcal/mol] : 0.35834 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-13602.732 E(kin)=1274.600 temperature=75.776 | | Etotal =-14877.332 grad(E)=24.719 E(BOND)=1095.629 E(ANGL)=554.709 | | E(DIHE)=1709.922 E(IMPR)=151.250 E(VDW )=1238.349 E(ELEC)=-19633.486 | | E(HARM)=0.000 E(CDIH)=0.226 E(NOE )=6.068 | ------------------------------------------------------------------------------- NBONDS: found 686653 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14034.390 E(kin)=1308.477 temperature=77.790 | | Etotal =-15342.867 grad(E)=21.018 E(BOND)=965.075 E(ANGL)=467.668 | | E(DIHE)=1704.193 E(IMPR)=129.096 E(VDW )=1198.697 E(ELEC)=-19814.698 | | E(HARM)=0.000 E(CDIH)=0.069 E(NOE )=7.034 | ------------------------------------------------------------------------------- NBONDS: found 688138 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14133.279 E(kin)=1256.539 temperature=74.702 | | Etotal =-15389.818 grad(E)=21.859 E(BOND)=985.068 E(ANGL)=483.820 | | E(DIHE)=1698.519 E(IMPR)=128.293 E(VDW )=1255.099 E(ELEC)=-19947.368 | | E(HARM)=0.000 E(CDIH)=1.177 E(NOE )=5.575 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.00710 -0.01132 0.01410 ang. mom. [amu A/ps] : -24455.00249 86965.52513 23030.59077 kin. ener. [Kcal/mol] : 0.25437 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-14575.103 E(kin)=814.715 temperature=48.436 | | Etotal =-15389.818 grad(E)=21.859 E(BOND)=985.068 E(ANGL)=483.820 | | E(DIHE)=1698.519 E(IMPR)=128.293 E(VDW )=1255.099 E(ELEC)=-19947.368 | | E(HARM)=0.000 E(CDIH)=1.177 E(NOE )=5.575 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14965.083 E(kin)=897.899 temperature=53.381 | | Etotal =-15862.982 grad(E)=17.669 E(BOND)=849.083 E(ANGL)=365.694 | | E(DIHE)=1695.537 E(IMPR)=108.925 E(VDW )=1287.233 E(ELEC)=-20175.455 | | E(HARM)=0.000 E(CDIH)=0.185 E(NOE )=5.818 | ------------------------------------------------------------------------------- NBONDS: found 689804 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-15040.265 E(kin)=834.984 temperature=49.641 | | Etotal =-15875.249 grad(E)=19.183 E(BOND)=860.715 E(ANGL)=372.573 | | E(DIHE)=1693.523 E(IMPR)=108.930 E(VDW )=1353.252 E(ELEC)=-20270.617 | | E(HARM)=0.000 E(CDIH)=0.603 E(NOE )=5.770 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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 5643 SELRPN: 1980 atoms have been selected out of 5643 SELRPN: 1980 atoms have been selected out of 5643 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 SELRPN: 5643 atoms have been selected out of 5643 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 SELRPN: 126 atoms have been selected out of 5643 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5643 atoms have been selected out of 5643 CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$coolcycl timest=0.004{ps} Cartesian Dynamics> temperature=$bath tcoupling = true DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=50 Cartesian Dynamics> end CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 velocity [A/ps] : -0.00051 0.00836 0.00136 ang. mom. [amu A/ps] : 109404.61683 -25805.85371 61456.94464 kin. ener. [Kcal/mol] : 0.04859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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)=-15452.571 E(kin)=422.678 temperature=25.129 | | Etotal =-15875.249 grad(E)=19.183 E(BOND)=860.715 E(ANGL)=372.573 | | E(DIHE)=1693.523 E(IMPR)=108.930 E(VDW )=1353.252 E(ELEC)=-20270.617 | | E(HARM)=0.000 E(CDIH)=0.603 E(NOE )=5.770 | ------------------------------------------------------------------------------- NBONDS: found 691661 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-15862.142 E(kin)=477.145 temperature=28.367 | | Etotal =-16339.288 grad(E)=13.464 E(BOND)=741.659 E(ANGL)=256.482 | | E(DIHE)=1689.454 E(IMPR)=83.766 E(VDW )=1317.488 E(ELEC)=-20433.336 | | E(HARM)=0.000 E(CDIH)=0.468 E(NOE )=4.733 | ------------------------------------------------------------------------------- -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-15945.304 E(kin)=421.058 temperature=25.032 | | Etotal =-16366.362 grad(E)=14.414 E(BOND)=746.299 E(ANGL)=279.779 | | E(DIHE)=1688.852 E(IMPR)=82.946 E(VDW )=1366.038 E(ELEC)=-20534.749 | | E(HARM)=0.000 E(CDIH)=0.709 E(NOE )=3.764 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 10.85084 -26.36459 22.39720 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= 16929 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16366.362 grad(E)=14.414 E(BOND)=746.299 E(ANGL)=279.779 | | E(DIHE)=1688.852 E(IMPR)=82.946 E(VDW )=1366.038 E(ELEC)=-20534.749 | | E(HARM)=0.000 E(CDIH)=0.709 E(NOE )=3.764 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16380.449 grad(E)=13.767 E(BOND)=741.357 E(ANGL)=273.493 | | E(DIHE)=1688.854 E(IMPR)=80.061 E(VDW )=1365.977 E(ELEC)=-20534.654 | | E(HARM)=0.000 E(CDIH)=0.700 E(NOE )=3.762 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-16477.837 grad(E)=8.853 E(BOND)=703.827 E(ANGL)=228.010 | | E(DIHE)=1688.935 E(IMPR)=65.324 E(VDW )=1365.489 E(ELEC)=-20533.798 | | E(HARM)=0.000 E(CDIH)=0.628 E(NOE )=3.749 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-16525.374 grad(E)=8.895 E(BOND)=673.143 E(ANGL)=198.348 | | E(DIHE)=1689.216 E(IMPR)=77.293 E(VDW )=1364.995 E(ELEC)=-20532.649 | | E(HARM)=0.000 E(CDIH)=0.547 E(NOE )=3.732 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-16571.151 grad(E)=7.280 E(BOND)=646.579 E(ANGL)=187.700 | | E(DIHE)=1689.296 E(IMPR)=67.845 E(VDW )=1363.972 E(ELEC)=-20530.705 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=3.703 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-16574.062 grad(E)=5.582 E(BOND)=649.927 E(ANGL)=187.436 | | E(DIHE)=1689.270 E(IMPR)=62.059 E(VDW )=1364.148 E(ELEC)=-20531.086 | | E(HARM)=0.000 E(CDIH)=0.475 E(NOE )=3.709 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16604.145 grad(E)=3.677 E(BOND)=633.252 E(ANGL)=177.679 | | E(DIHE)=1689.026 E(IMPR)=58.750 E(VDW )=1363.263 E(ELEC)=-20530.263 | | E(HARM)=0.000 E(CDIH)=0.457 E(NOE )=3.691 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16618.644 grad(E)=4.282 E(BOND)=621.371 E(ANGL)=173.852 | | E(DIHE)=1688.754 E(IMPR)=60.200 E(VDW )=1362.243 E(ELEC)=-20529.174 | | E(HARM)=0.000 E(CDIH)=0.439 E(NOE )=3.670 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16629.661 grad(E)=7.049 E(BOND)=611.698 E(ANGL)=167.042 | | E(DIHE)=1688.636 E(IMPR)=70.269 E(VDW )=1360.353 E(ELEC)=-20531.769 | | E(HARM)=0.000 E(CDIH)=0.458 E(NOE )=3.653 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16635.248 grad(E)=4.178 E(BOND)=613.033 E(ANGL)=168.181 | | E(DIHE)=1688.666 E(IMPR)=60.569 E(VDW )=1361.007 E(ELEC)=-20530.814 | | E(HARM)=0.000 E(CDIH)=0.450 E(NOE )=3.659 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-16648.633 grad(E)=2.962 E(BOND)=610.532 E(ANGL)=165.552 | | E(DIHE)=1688.746 E(IMPR)=57.976 E(VDW )=1359.364 E(ELEC)=-20534.936 | | E(HARM)=0.000 E(CDIH)=0.473 E(NOE )=3.660 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-16648.955 grad(E)=2.507 E(BOND)=610.247 E(ANGL)=165.391 | | E(DIHE)=1688.732 E(IMPR)=57.363 E(VDW )=1359.571 E(ELEC)=-20534.387 | | E(HARM)=0.000 E(CDIH)=0.470 E(NOE )=3.660 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-16656.141 grad(E)=1.571 E(BOND)=609.251 E(ANGL)=163.779 | | E(DIHE)=1688.682 E(IMPR)=56.139 E(VDW )=1358.800 E(ELEC)=-20536.939 | | E(HARM)=0.000 E(CDIH)=0.475 E(NOE )=3.673 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16658.024 grad(E)=1.980 E(BOND)=609.650 E(ANGL)=163.957 | | E(DIHE)=1688.655 E(IMPR)=56.442 E(VDW )=1358.187 E(ELEC)=-20539.078 | | E(HARM)=0.000 E(CDIH)=0.479 E(NOE )=3.684 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16664.144 grad(E)=2.112 E(BOND)=609.098 E(ANGL)=163.142 | | E(DIHE)=1688.706 E(IMPR)=55.771 E(VDW )=1356.790 E(ELEC)=-20541.851 | | E(HARM)=0.000 E(CDIH)=0.493 E(NOE )=3.707 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16664.186 grad(E)=2.294 E(BOND)=609.163 E(ANGL)=163.204 | | E(DIHE)=1688.712 E(IMPR)=55.962 E(VDW )=1356.669 E(ELEC)=-20542.098 | | E(HARM)=0.000 E(CDIH)=0.494 E(NOE )=3.709 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-16671.259 grad(E)=2.093 E(BOND)=608.410 E(ANGL)=162.583 | | E(DIHE)=1688.862 E(IMPR)=55.136 E(VDW )=1354.804 E(ELEC)=-20545.290 | | E(HARM)=0.000 E(CDIH)=0.501 E(NOE )=3.736 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-16671.417 grad(E)=2.424 E(BOND)=608.527 E(ANGL)=162.699 | | E(DIHE)=1688.891 E(IMPR)=55.570 E(VDW )=1354.496 E(ELEC)=-20545.841 | | E(HARM)=0.000 E(CDIH)=0.502 E(NOE )=3.741 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-16680.092 grad(E)=1.728 E(BOND)=607.925 E(ANGL)=161.818 | | E(DIHE)=1688.835 E(IMPR)=54.104 E(VDW )=1352.199 E(ELEC)=-20549.228 | | E(HARM)=0.000 E(CDIH)=0.481 E(NOE )=3.775 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16680.453 grad(E)=2.073 E(BOND)=608.355 E(ANGL)=162.135 | | E(DIHE)=1688.825 E(IMPR)=54.372 E(VDW )=1351.668 E(ELEC)=-20550.068 | | E(HARM)=0.000 E(CDIH)=0.476 E(NOE )=3.784 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-16686.358 grad(E)=2.691 E(BOND)=609.142 E(ANGL)=161.082 | | E(DIHE)=1688.654 E(IMPR)=55.107 E(VDW )=1349.749 E(ELEC)=-20554.333 | | E(HARM)=0.000 E(CDIH)=0.442 E(NOE )=3.800 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-16686.427 grad(E)=2.422 E(BOND)=608.917 E(ANGL)=161.022 | | E(DIHE)=1688.670 E(IMPR)=54.721 E(VDW )=1349.923 E(ELEC)=-20553.922 | | E(HARM)=0.000 E(CDIH)=0.445 E(NOE )=3.798 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-16692.592 grad(E)=2.384 E(BOND)=610.313 E(ANGL)=160.576 | | E(DIHE)=1688.603 E(IMPR)=54.502 E(VDW )=1348.281 E(ELEC)=-20559.102 | | E(HARM)=0.000 E(CDIH)=0.430 E(NOE )=3.804 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16692.598 grad(E)=2.461 E(BOND)=610.394 E(ANGL)=160.599 | | E(DIHE)=1688.601 E(IMPR)=54.614 E(VDW )=1348.231 E(ELEC)=-20559.273 | | E(HARM)=0.000 E(CDIH)=0.430 E(NOE )=3.805 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-16701.804 grad(E)=1.769 E(BOND)=610.831 E(ANGL)=159.838 | | E(DIHE)=1688.435 E(IMPR)=53.825 E(VDW )=1346.865 E(ELEC)=-20565.848 | | E(HARM)=0.000 E(CDIH)=0.440 E(NOE )=3.809 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16704.741 grad(E)=2.540 E(BOND)=612.927 E(ANGL)=161.194 | | E(DIHE)=1688.286 E(IMPR)=54.924 E(VDW )=1345.830 E(ELEC)=-20572.168 | | E(HARM)=0.000 E(CDIH)=0.450 E(NOE )=3.817 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16717.346 grad(E)=2.413 E(BOND)=613.914 E(ANGL)=162.181 | | E(DIHE)=1688.056 E(IMPR)=55.209 E(VDW )=1344.299 E(ELEC)=-20585.303 | | E(HARM)=0.000 E(CDIH)=0.456 E(NOE )=3.843 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16717.364 grad(E)=2.506 E(BOND)=614.098 E(ANGL)=162.373 | | E(DIHE)=1688.049 E(IMPR)=55.370 E(VDW )=1344.264 E(ELEC)=-20585.819 | | E(HARM)=0.000 E(CDIH)=0.457 E(NOE )=3.844 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16720.444 grad(E)=4.920 E(BOND)=617.487 E(ANGL)=161.880 | | E(DIHE)=1688.031 E(IMPR)=59.983 E(VDW )=1343.643 E(ELEC)=-20595.770 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=3.854 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-16724.390 grad(E)=2.601 E(BOND)=614.866 E(ANGL)=161.113 | | E(DIHE)=1688.028 E(IMPR)=55.084 E(VDW )=1343.745 E(ELEC)=-20591.526 | | E(HARM)=0.000 E(CDIH)=0.451 E(NOE )=3.848 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-16728.567 grad(E)=2.756 E(BOND)=616.533 E(ANGL)=159.491 | | E(DIHE)=1688.010 E(IMPR)=55.145 E(VDW )=1343.665 E(ELEC)=-20595.697 | | E(HARM)=0.000 E(CDIH)=0.447 E(NOE )=3.841 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16729.389 grad(E)=1.811 E(BOND)=615.667 E(ANGL)=159.590 | | E(DIHE)=1688.012 E(IMPR)=53.910 E(VDW )=1343.641 E(ELEC)=-20594.499 | | E(HARM)=0.000 E(CDIH)=0.448 E(NOE )=3.842 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-16732.897 grad(E)=1.219 E(BOND)=615.039 E(ANGL)=158.224 | | E(DIHE)=1687.962 E(IMPR)=53.335 E(VDW )=1343.667 E(ELEC)=-20595.411 | | E(HARM)=0.000 E(CDIH)=0.454 E(NOE )=3.833 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16733.777 grad(E)=1.648 E(BOND)=614.997 E(ANGL)=157.742 | | E(DIHE)=1687.928 E(IMPR)=53.686 E(VDW )=1343.731 E(ELEC)=-20596.147 | | E(HARM)=0.000 E(CDIH)=0.460 E(NOE )=3.826 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16737.160 grad(E)=2.006 E(BOND)=613.595 E(ANGL)=156.850 | | E(DIHE)=1687.866 E(IMPR)=53.928 E(VDW )=1343.966 E(ELEC)=-20597.640 | | E(HARM)=0.000 E(CDIH)=0.470 E(NOE )=3.805 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16737.176 grad(E)=1.874 E(BOND)=613.649 E(ANGL)=156.861 | | E(DIHE)=1687.870 E(IMPR)=53.767 E(VDW )=1343.947 E(ELEC)=-20597.544 | | E(HARM)=0.000 E(CDIH)=0.469 E(NOE )=3.806 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-16741.845 grad(E)=1.382 E(BOND)=612.318 E(ANGL)=156.279 | | E(DIHE)=1687.832 E(IMPR)=53.103 E(VDW )=1344.248 E(ELEC)=-20599.881 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=3.785 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-16742.602 grad(E)=1.902 E(BOND)=612.041 E(ANGL)=156.549 | | E(DIHE)=1687.815 E(IMPR)=53.525 E(VDW )=1344.493 E(ELEC)=-20601.271 | | E(HARM)=0.000 E(CDIH)=0.473 E(NOE )=3.773 | ------------------------------------------------------------------------------- NBONDS: found 693028 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16747.384 grad(E)=2.323 E(BOND)=611.185 E(ANGL)=156.441 | | E(DIHE)=1687.600 E(IMPR)=54.356 E(VDW )=1345.384 E(ELEC)=-20606.568 | | E(HARM)=0.000 E(CDIH)=0.472 E(NOE )=3.746 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16747.453 grad(E)=2.066 E(BOND)=611.147 E(ANGL)=156.301 | | E(DIHE)=1687.621 E(IMPR)=53.991 E(VDW )=1345.272 E(ELEC)=-20606.006 | | E(HARM)=0.000 E(CDIH)=0.472 E(NOE )=3.748 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0001 ----------------------- | Etotal =-16750.561 grad(E)=2.136 E(BOND)=611.297 E(ANGL)=157.457 | | E(DIHE)=1687.324 E(IMPR)=53.949 E(VDW )=1346.242 E(ELEC)=-20611.038 | | E(HARM)=0.000 E(CDIH)=0.479 E(NOE )=3.728 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-16751.022 grad(E)=1.474 E(BOND)=611.023 E(ANGL)=156.864 | | E(DIHE)=1687.399 E(IMPR)=53.234 E(VDW )=1345.957 E(ELEC)=-20609.710 | | E(HARM)=0.000 E(CDIH)=0.477 E(NOE )=3.732 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-16753.880 grad(E)=1.026 E(BOND)=610.192 E(ANGL)=156.648 | | E(DIHE)=1687.385 E(IMPR)=52.823 E(VDW )=1346.312 E(ELEC)=-20611.448 | | E(HARM)=0.000 E(CDIH)=0.486 E(NOE )=3.722 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-16755.282 grad(E)=1.362 E(BOND)=609.869 E(ANGL)=157.359 | | E(DIHE)=1687.373 E(IMPR)=52.836 E(VDW )=1346.858 E(ELEC)=-20613.784 | | E(HARM)=0.000 E(CDIH)=0.499 E(NOE )=3.709 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16759.398 grad(E)=1.257 E(BOND)=608.864 E(ANGL)=156.420 | | E(DIHE)=1687.280 E(IMPR)=52.667 E(VDW )=1347.741 E(ELEC)=-20616.571 | | E(HARM)=0.000 E(CDIH)=0.501 E(NOE )=3.699 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-16759.471 grad(E)=1.433 E(BOND)=608.897 E(ANGL)=156.510 | | E(DIHE)=1687.268 E(IMPR)=52.756 E(VDW )=1347.892 E(ELEC)=-20616.993 | | E(HARM)=0.000 E(CDIH)=0.501 E(NOE )=3.698 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-16763.953 grad(E)=1.562 E(BOND)=608.635 E(ANGL)=156.122 | | E(DIHE)=1686.956 E(IMPR)=52.643 E(VDW )=1349.054 E(ELEC)=-20621.550 | | E(HARM)=0.000 E(CDIH)=0.480 E(NOE )=3.707 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-16763.975 grad(E)=1.676 E(BOND)=608.708 E(ANGL)=156.206 | | E(DIHE)=1686.934 E(IMPR)=52.730 E(VDW )=1349.152 E(ELEC)=-20621.891 | | E(HARM)=0.000 E(CDIH)=0.479 E(NOE )=3.708 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16766.506 grad(E)=2.520 E(BOND)=609.930 E(ANGL)=157.185 | | E(DIHE)=1686.822 E(IMPR)=53.947 E(VDW )=1350.555 E(ELEC)=-20629.121 | | E(HARM)=0.000 E(CDIH)=0.444 E(NOE )=3.732 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-16767.107 grad(E)=1.676 E(BOND)=609.342 E(ANGL)=156.634 | | E(DIHE)=1686.854 E(IMPR)=52.714 E(VDW )=1350.094 E(ELEC)=-20626.923 | | E(HARM)=0.000 E(CDIH)=0.454 E(NOE )=3.723 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0001 ----------------------- | Etotal =-16770.503 grad(E)=1.358 E(BOND)=610.691 E(ANGL)=157.081 | | E(DIHE)=1686.764 E(IMPR)=52.303 E(VDW )=1351.254 E(ELEC)=-20632.767 | | E(HARM)=0.000 E(CDIH)=0.429 E(NOE )=3.743 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16770.528 grad(E)=1.476 E(BOND)=610.887 E(ANGL)=157.211 | | E(DIHE)=1686.757 E(IMPR)=52.386 E(VDW )=1351.370 E(ELEC)=-20633.310 | | E(HARM)=0.000 E(CDIH)=0.427 E(NOE )=3.745 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-16772.877 grad(E)=1.847 E(BOND)=612.273 E(ANGL)=157.042 | | E(DIHE)=1686.686 E(IMPR)=52.941 E(VDW )=1352.484 E(ELEC)=-20638.471 | | E(HARM)=0.000 E(CDIH)=0.410 E(NOE )=3.759 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16772.908 grad(E)=1.651 E(BOND)=612.088 E(ANGL)=157.008 | | E(DIHE)=1686.692 E(IMPR)=52.713 E(VDW )=1352.364 E(ELEC)=-20637.943 | | E(HARM)=0.000 E(CDIH)=0.412 E(NOE )=3.757 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-16775.854 grad(E)=1.202 E(BOND)=613.105 E(ANGL)=156.764 | | E(DIHE)=1686.625 E(IMPR)=52.435 E(VDW )=1353.448 E(ELEC)=-20642.392 | | E(HARM)=0.000 E(CDIH)=0.399 E(NOE )=3.763 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16776.030 grad(E)=1.491 E(BOND)=613.598 E(ANGL)=156.891 | | E(DIHE)=1686.606 E(IMPR)=52.685 E(VDW )=1353.805 E(ELEC)=-20643.775 | | E(HARM)=0.000 E(CDIH)=0.395 E(NOE )=3.766 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0001 ----------------------- | Etotal =-16779.375 grad(E)=1.296 E(BOND)=613.663 E(ANGL)=156.464 | | E(DIHE)=1686.460 E(IMPR)=52.553 E(VDW )=1354.910 E(ELEC)=-20647.589 | | E(HARM)=0.000 E(CDIH)=0.395 E(NOE )=3.768 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16779.743 grad(E)=1.763 E(BOND)=613.991 E(ANGL)=156.602 | | E(DIHE)=1686.397 E(IMPR)=52.980 E(VDW )=1355.457 E(ELEC)=-20649.334 | | E(HARM)=0.000 E(CDIH)=0.396 E(NOE )=3.769 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-16781.288 grad(E)=2.381 E(BOND)=614.753 E(ANGL)=156.839 | | E(DIHE)=1686.175 E(IMPR)=53.544 E(VDW )=1357.210 E(ELEC)=-20653.995 | | E(HARM)=0.000 E(CDIH)=0.406 E(NOE )=3.780 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-16782.087 grad(E)=1.356 E(BOND)=614.261 E(ANGL)=156.518 | | E(DIHE)=1686.255 E(IMPR)=52.449 E(VDW )=1356.534 E(ELEC)=-20652.282 | | E(HARM)=0.000 E(CDIH)=0.402 E(NOE )=3.775 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-16784.199 grad(E)=0.913 E(BOND)=614.080 E(ANGL)=155.863 | | E(DIHE)=1686.178 E(IMPR)=52.107 E(VDW )=1357.187 E(ELEC)=-20653.800 | | E(HARM)=0.000 E(CDIH)=0.403 E(NOE )=3.782 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16784.989 grad(E)=1.206 E(BOND)=614.334 E(ANGL)=155.677 | | E(DIHE)=1686.101 E(IMPR)=52.213 E(VDW )=1357.941 E(ELEC)=-20655.449 | | E(HARM)=0.000 E(CDIH)=0.404 E(NOE )=3.789 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16787.440 grad(E)=1.269 E(BOND)=614.399 E(ANGL)=155.188 | | E(DIHE)=1686.095 E(IMPR)=52.063 E(VDW )=1359.026 E(ELEC)=-20658.401 | | E(HARM)=0.000 E(CDIH)=0.394 E(NOE )=3.796 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16787.450 grad(E)=1.357 E(BOND)=614.444 E(ANGL)=155.200 | | E(DIHE)=1686.095 E(IMPR)=52.124 E(VDW )=1359.107 E(ELEC)=-20658.610 | | E(HARM)=0.000 E(CDIH)=0.393 E(NOE )=3.797 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16789.676 grad(E)=1.455 E(BOND)=614.794 E(ANGL)=155.620 | | E(DIHE)=1685.894 E(IMPR)=52.121 E(VDW )=1360.301 E(ELEC)=-20662.610 | | E(HARM)=0.000 E(CDIH)=0.395 E(NOE )=3.808 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16789.697 grad(E)=1.323 E(BOND)=614.716 E(ANGL)=155.519 | | E(DIHE)=1685.911 E(IMPR)=52.024 E(VDW )=1360.192 E(ELEC)=-20662.262 | | E(HARM)=0.000 E(CDIH)=0.394 E(NOE )=3.807 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-16792.373 grad(E)=1.037 E(BOND)=614.422 E(ANGL)=155.958 | | E(DIHE)=1685.693 E(IMPR)=51.789 E(VDW )=1361.246 E(ELEC)=-20665.693 | | E(HARM)=0.000 E(CDIH)=0.392 E(NOE )=3.819 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16792.542 grad(E)=1.304 E(BOND)=614.509 E(ANGL)=156.319 | | E(DIHE)=1685.627 E(IMPR)=51.979 E(VDW )=1361.607 E(ELEC)=-20666.798 | | E(HARM)=0.000 E(CDIH)=0.392 E(NOE )=3.823 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16795.253 grad(E)=1.289 E(BOND)=613.863 E(ANGL)=156.632 | | E(DIHE)=1685.602 E(IMPR)=51.650 E(VDW )=1362.957 E(ELEC)=-20670.194 | | E(HARM)=0.000 E(CDIH)=0.397 E(NOE )=3.840 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16795.254 grad(E)=1.269 E(BOND)=613.862 E(ANGL)=156.615 | | E(DIHE)=1685.602 E(IMPR)=51.638 E(VDW )=1362.935 E(ELEC)=-20670.142 | | E(HARM)=0.000 E(CDIH)=0.397 E(NOE )=3.839 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16796.323 grad(E)=2.179 E(BOND)=612.992 E(ANGL)=156.326 | | E(DIHE)=1685.548 E(IMPR)=52.672 E(VDW )=1364.115 E(ELEC)=-20672.231 | | E(HARM)=0.000 E(CDIH)=0.401 E(NOE )=3.853 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-16796.876 grad(E)=1.294 E(BOND)=613.161 E(ANGL)=156.256 | | E(DIHE)=1685.566 E(IMPR)=51.694 E(VDW )=1363.662 E(ELEC)=-20671.462 | | E(HARM)=0.000 E(CDIH)=0.399 E(NOE )=3.848 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-16798.632 grad(E)=0.895 E(BOND)=612.516 E(ANGL)=155.965 | | E(DIHE)=1685.491 E(IMPR)=51.313 E(VDW )=1364.382 E(ELEC)=-20672.551 | | E(HARM)=0.000 E(CDIH)=0.398 E(NOE )=3.852 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-16798.644 grad(E)=0.969 E(BOND)=612.491 E(ANGL)=155.980 | | E(DIHE)=1685.485 E(IMPR)=51.347 E(VDW )=1364.450 E(ELEC)=-20672.649 | | E(HARM)=0.000 E(CDIH)=0.398 E(NOE )=3.852 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-16800.118 grad(E)=0.735 E(BOND)=612.248 E(ANGL)=155.563 | | E(DIHE)=1685.426 E(IMPR)=51.284 E(VDW )=1364.893 E(ELEC)=-20673.777 | | E(HARM)=0.000 E(CDIH)=0.396 E(NOE )=3.850 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-16800.576 grad(E)=1.098 E(BOND)=612.297 E(ANGL)=155.500 | | E(DIHE)=1685.374 E(IMPR)=51.522 E(VDW )=1365.336 E(ELEC)=-20674.848 | | E(HARM)=0.000 E(CDIH)=0.395 E(NOE )=3.848 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16801.269 grad(E)=2.099 E(BOND)=612.859 E(ANGL)=155.588 | | E(DIHE)=1685.318 E(IMPR)=52.670 E(VDW )=1366.183 E(ELEC)=-20678.115 | | E(HARM)=0.000 E(CDIH)=0.392 E(NOE )=3.835 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-16801.753 grad(E)=1.206 E(BOND)=612.530 E(ANGL)=155.432 | | E(DIHE)=1685.338 E(IMPR)=51.712 E(VDW )=1365.841 E(ELEC)=-20676.839 | | E(HARM)=0.000 E(CDIH)=0.393 E(NOE )=3.840 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-16803.225 grad(E)=0.822 E(BOND)=612.993 E(ANGL)=155.571 | | E(DIHE)=1685.300 E(IMPR)=51.596 E(VDW )=1366.368 E(ELEC)=-20679.274 | | E(HARM)=0.000 E(CDIH)=0.390 E(NOE )=3.831 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16803.325 grad(E)=1.021 E(BOND)=613.240 E(ANGL)=155.725 | | E(DIHE)=1685.288 E(IMPR)=51.744 E(VDW )=1366.553 E(ELEC)=-20680.091 | | E(HARM)=0.000 E(CDIH)=0.389 E(NOE )=3.828 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-16804.841 grad(E)=0.796 E(BOND)=613.877 E(ANGL)=155.922 | | E(DIHE)=1685.164 E(IMPR)=51.661 E(VDW )=1367.085 E(ELEC)=-20682.764 | | E(HARM)=0.000 E(CDIH)=0.389 E(NOE )=3.824 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-16805.049 grad(E)=1.091 E(BOND)=614.361 E(ANGL)=156.212 | | E(DIHE)=1685.102 E(IMPR)=51.866 E(VDW )=1367.384 E(ELEC)=-20684.185 | | E(HARM)=0.000 E(CDIH)=0.389 E(NOE )=3.822 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16806.671 grad(E)=1.262 E(BOND)=615.322 E(ANGL)=156.389 | | E(DIHE)=1684.947 E(IMPR)=52.051 E(VDW )=1368.207 E(ELEC)=-20687.806 | | E(HARM)=0.000 E(CDIH)=0.396 E(NOE )=3.824 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-16806.677 grad(E)=1.190 E(BOND)=615.251 E(ANGL)=156.357 | | E(DIHE)=1684.956 E(IMPR)=51.986 E(VDW )=1368.158 E(ELEC)=-20687.604 | | E(HARM)=0.000 E(CDIH)=0.395 E(NOE )=3.824 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0001 ----------------------- | Etotal =-16808.508 grad(E)=0.892 E(BOND)=615.703 E(ANGL)=156.254 | | E(DIHE)=1684.906 E(IMPR)=51.656 E(VDW )=1368.888 E(ELEC)=-20690.149 | | E(HARM)=0.000 E(CDIH)=0.402 E(NOE )=3.831 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-16808.536 grad(E)=1.005 E(BOND)=615.823 E(ANGL)=156.306 | | E(DIHE)=1684.901 E(IMPR)=51.710 E(VDW )=1368.999 E(ELEC)=-20690.510 | | E(HARM)=0.000 E(CDIH)=0.403 E(NOE )=3.832 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16810.312 grad(E)=0.770 E(BOND)=615.531 E(ANGL)=155.862 | | E(DIHE)=1684.781 E(IMPR)=51.645 E(VDW )=1369.556 E(ELEC)=-20691.934 | | E(HARM)=0.000 E(CDIH)=0.403 E(NOE )=3.846 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-16810.546 grad(E)=1.047 E(BOND)=615.600 E(ANGL)=155.877 | | E(DIHE)=1684.723 E(IMPR)=51.804 E(VDW )=1369.867 E(ELEC)=-20692.672 | | E(HARM)=0.000 E(CDIH)=0.403 E(NOE )=3.853 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16810.734 grad(E)=2.286 E(BOND)=615.873 E(ANGL)=155.902 | | E(DIHE)=1684.674 E(IMPR)=53.097 E(VDW )=1370.775 E(ELEC)=-20695.317 | | E(HARM)=0.000 E(CDIH)=0.391 E(NOE )=3.872 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-16811.600 grad(E)=1.091 E(BOND)=615.614 E(ANGL)=155.745 | | E(DIHE)=1684.695 E(IMPR)=51.821 E(VDW )=1370.326 E(ELEC)=-20694.060 | | E(HARM)=0.000 E(CDIH)=0.397 E(NOE )=3.862 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-16813.002 grad(E)=0.739 E(BOND)=615.753 E(ANGL)=155.689 | | E(DIHE)=1684.678 E(IMPR)=51.530 E(VDW )=1370.884 E(ELEC)=-20695.796 | | E(HARM)=0.000 E(CDIH)=0.391 E(NOE )=3.869 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-16813.174 grad(E)=0.963 E(BOND)=615.956 E(ANGL)=155.826 | | E(DIHE)=1684.672 E(IMPR)=51.589 E(VDW )=1371.174 E(ELEC)=-20696.652 | | E(HARM)=0.000 E(CDIH)=0.388 E(NOE )=3.873 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16814.706 grad(E)=0.789 E(BOND)=615.975 E(ANGL)=155.879 | | E(DIHE)=1684.602 E(IMPR)=51.430 E(VDW )=1371.967 E(ELEC)=-20698.836 | | E(HARM)=0.000 E(CDIH)=0.394 E(NOE )=3.882 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-16814.809 grad(E)=1.001 E(BOND)=616.095 E(ANGL)=156.050 | | E(DIHE)=1684.582 E(IMPR)=51.504 E(VDW )=1372.244 E(ELEC)=-20699.564 | | E(HARM)=0.000 E(CDIH)=0.396 E(NOE )=3.885 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16815.777 grad(E)=1.721 E(BOND)=615.568 E(ANGL)=156.259 | | E(DIHE)=1684.587 E(IMPR)=51.899 E(VDW )=1373.435 E(ELEC)=-20701.821 | | E(HARM)=0.000 E(CDIH)=0.402 E(NOE )=3.894 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-16815.970 grad(E)=1.188 E(BOND)=615.642 E(ANGL)=156.101 | | E(DIHE)=1684.584 E(IMPR)=51.499 E(VDW )=1373.080 E(ELEC)=-20701.168 | | E(HARM)=0.000 E(CDIH)=0.400 E(NOE )=3.891 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0001 ----------------------- | Etotal =-16817.308 grad(E)=0.799 E(BOND)=615.002 E(ANGL)=156.098 | | E(DIHE)=1684.569 E(IMPR)=51.222 E(VDW )=1373.959 E(ELEC)=-20702.455 | | E(HARM)=0.000 E(CDIH)=0.406 E(NOE )=3.893 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16817.339 grad(E)=0.917 E(BOND)=614.935 E(ANGL)=156.153 | | E(DIHE)=1684.567 E(IMPR)=51.270 E(VDW )=1374.121 E(ELEC)=-20702.685 | | E(HARM)=0.000 E(CDIH)=0.407 E(NOE )=3.893 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0001 ----------------------- | Etotal =-16818.377 grad(E)=0.812 E(BOND)=614.285 E(ANGL)=155.735 | | E(DIHE)=1684.451 E(IMPR)=51.274 E(VDW )=1374.821 E(ELEC)=-20703.238 | | E(HARM)=0.000 E(CDIH)=0.407 E(NOE )=3.888 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-16818.460 grad(E)=1.062 E(BOND)=614.107 E(ANGL)=155.656 | | E(DIHE)=1684.409 E(IMPR)=51.430 E(VDW )=1375.090 E(ELEC)=-20703.446 | | E(HARM)=0.000 E(CDIH)=0.407 E(NOE )=3.886 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-16819.792 grad(E)=0.737 E(BOND)=613.337 E(ANGL)=155.144 | | E(DIHE)=1684.271 E(IMPR)=51.208 E(VDW )=1376.148 E(ELEC)=-20704.177 | | E(HARM)=0.000 E(CDIH)=0.402 E(NOE )=3.875 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-16819.842 grad(E)=0.875 E(BOND)=613.222 E(ANGL)=155.103 | | E(DIHE)=1684.240 E(IMPR)=51.266 E(VDW )=1376.401 E(ELEC)=-20704.347 | | E(HARM)=0.000 E(CDIH)=0.400 E(NOE )=3.873 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0001 ----------------------- | Etotal =-16821.050 grad(E)=0.626 E(BOND)=612.947 E(ANGL)=154.927 | | E(DIHE)=1684.232 E(IMPR)=51.149 E(VDW )=1377.324 E(ELEC)=-20705.902 | | E(HARM)=0.000 E(CDIH)=0.404 E(NOE )=3.869 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16821.162 grad(E)=0.807 E(BOND)=612.949 E(ANGL)=155.004 | | E(DIHE)=1684.231 E(IMPR)=51.210 E(VDW )=1377.715 E(ELEC)=-20706.543 | | E(HARM)=0.000 E(CDIH)=0.406 E(NOE )=3.867 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16822.436 grad(E)=0.762 E(BOND)=613.422 E(ANGL)=155.143 | | E(DIHE)=1684.151 E(IMPR)=51.167 E(VDW )=1378.924 E(ELEC)=-20709.516 | | E(HARM)=0.000 E(CDIH)=0.401 E(NOE )=3.872 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16822.459 grad(E)=0.869 E(BOND)=613.547 E(ANGL)=155.224 | | E(DIHE)=1684.139 E(IMPR)=51.214 E(VDW )=1379.112 E(ELEC)=-20709.969 | | E(HARM)=0.000 E(CDIH)=0.401 E(NOE )=3.872 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16822.866 grad(E)=1.656 E(BOND)=614.592 E(ANGL)=155.371 | | E(DIHE)=1684.085 E(IMPR)=51.938 E(VDW )=1380.562 E(ELEC)=-20713.689 | | E(HARM)=0.000 E(CDIH)=0.386 E(NOE )=3.889 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= -0.0001 ----------------------- | Etotal =-16823.228 grad(E)=0.916 E(BOND)=614.093 E(ANGL)=155.217 | | E(DIHE)=1684.106 E(IMPR)=51.294 E(VDW )=1379.963 E(ELEC)=-20712.176 | | E(HARM)=0.000 E(CDIH)=0.392 E(NOE )=3.882 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0001 ----------------------- | Etotal =-16824.306 grad(E)=0.692 E(BOND)=614.579 E(ANGL)=155.005 | | E(DIHE)=1684.062 E(IMPR)=51.146 E(VDW )=1380.839 E(ELEC)=-20714.219 | | E(HARM)=0.000 E(CDIH)=0.387 E(NOE )=3.897 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16824.512 grad(E)=0.979 E(BOND)=615.032 E(ANGL)=155.021 | | E(DIHE)=1684.034 E(IMPR)=51.258 E(VDW )=1381.440 E(ELEC)=-20715.587 | | E(HARM)=0.000 E(CDIH)=0.383 E(NOE )=3.907 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16825.791 grad(E)=0.990 E(BOND)=615.647 E(ANGL)=154.444 | | E(DIHE)=1684.000 E(IMPR)=51.379 E(VDW )=1382.904 E(ELEC)=-20718.490 | | E(HARM)=0.000 E(CDIH)=0.387 E(NOE )=3.937 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-16825.791 grad(E)=0.986 E(BOND)=615.644 E(ANGL)=154.445 | | E(DIHE)=1684.000 E(IMPR)=51.376 E(VDW )=1382.898 E(ELEC)=-20718.479 | | E(HARM)=0.000 E(CDIH)=0.387 E(NOE )=3.937 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16826.722 grad(E)=1.074 E(BOND)=615.970 E(ANGL)=154.230 | | E(DIHE)=1684.114 E(IMPR)=51.506 E(VDW )=1384.373 E(ELEC)=-20721.275 | | E(HARM)=0.000 E(CDIH)=0.390 E(NOE )=3.970 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16826.797 grad(E)=0.817 E(BOND)=615.845 E(ANGL)=154.205 | | E(DIHE)=1684.089 E(IMPR)=51.338 E(VDW )=1384.051 E(ELEC)=-20720.677 | | E(HARM)=0.000 E(CDIH)=0.389 E(NOE )=3.963 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-16827.813 grad(E)=0.601 E(BOND)=615.748 E(ANGL)=154.074 | | E(DIHE)=1684.085 E(IMPR)=51.229 E(VDW )=1384.862 E(ELEC)=-20722.180 | | E(HARM)=0.000 E(CDIH)=0.387 E(NOE )=3.981 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16828.108 grad(E)=0.873 E(BOND)=615.835 E(ANGL)=154.176 | | E(DIHE)=1684.085 E(IMPR)=51.337 E(VDW )=1385.611 E(ELEC)=-20723.535 | | E(HARM)=0.000 E(CDIH)=0.385 E(NOE )=3.998 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-16828.856 grad(E)=1.507 E(BOND)=616.202 E(ANGL)=154.240 | | E(DIHE)=1683.999 E(IMPR)=52.002 E(VDW )=1387.325 E(ELEC)=-20727.025 | | E(HARM)=0.000 E(CDIH)=0.380 E(NOE )=4.021 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-16829.025 grad(E)=1.021 E(BOND)=616.022 E(ANGL)=154.140 | | E(DIHE)=1684.024 E(IMPR)=51.568 E(VDW )=1386.802 E(ELEC)=-20725.977 | | E(HARM)=0.000 E(CDIH)=0.381 E(NOE )=4.014 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0001 ----------------------- | Etotal =-16829.887 grad(E)=0.856 E(BOND)=616.300 E(ANGL)=154.286 | | E(DIHE)=1683.993 E(IMPR)=51.661 E(VDW )=1388.080 E(ELEC)=-20728.609 | | E(HARM)=0.000 E(CDIH)=0.377 E(NOE )=4.025 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-16829.890 grad(E)=0.805 E(BOND)=616.275 E(ANGL)=154.266 | | E(DIHE)=1683.995 E(IMPR)=51.625 E(VDW )=1388.005 E(ELEC)=-20728.458 | | E(HARM)=0.000 E(CDIH)=0.378 E(NOE )=4.024 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0001 ----------------------- | Etotal =-16830.749 grad(E)=0.598 E(BOND)=616.104 E(ANGL)=154.335 | | E(DIHE)=1684.018 E(IMPR)=51.559 E(VDW )=1388.757 E(ELEC)=-20729.925 | | E(HARM)=0.000 E(CDIH)=0.376 E(NOE )=4.028 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-16831.236 grad(E)=0.880 E(BOND)=616.080 E(ANGL)=154.743 | | E(DIHE)=1684.056 E(IMPR)=51.701 E(VDW )=1389.913 E(ELEC)=-20732.138 | | E(HARM)=0.000 E(CDIH)=0.374 E(NOE )=4.035 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16832.747 grad(E)=0.863 E(BOND)=615.261 E(ANGL)=155.094 | | E(DIHE)=1683.929 E(IMPR)=51.742 E(VDW )=1391.796 E(ELEC)=-20734.969 | | E(HARM)=0.000 E(CDIH)=0.362 E(NOE )=4.037 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-16832.770 grad(E)=0.976 E(BOND)=615.197 E(ANGL)=155.207 | | E(DIHE)=1683.912 E(IMPR)=51.814 E(VDW )=1392.064 E(ELEC)=-20735.363 | | E(HARM)=0.000 E(CDIH)=0.361 E(NOE )=4.038 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16833.633 grad(E)=1.517 E(BOND)=614.439 E(ANGL)=155.207 | | E(DIHE)=1683.774 E(IMPR)=52.474 E(VDW )=1394.183 E(ELEC)=-20738.098 | | E(HARM)=0.000 E(CDIH)=0.356 E(NOE )=4.032 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-16833.837 grad(E)=1.013 E(BOND)=614.593 E(ANGL)=155.116 | | E(DIHE)=1683.815 E(IMPR)=51.987 E(VDW )=1393.528 E(ELEC)=-20737.266 | | E(HARM)=0.000 E(CDIH)=0.357 E(NOE )=4.033 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-16835.019 grad(E)=0.797 E(BOND)=614.049 E(ANGL)=154.837 | | E(DIHE)=1683.830 E(IMPR)=51.814 E(VDW )=1395.049 E(ELEC)=-20738.981 | | E(HARM)=0.000 E(CDIH)=0.357 E(NOE )=4.026 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-16835.033 grad(E)=0.885 E(BOND)=614.013 E(ANGL)=154.840 | | E(DIHE)=1683.832 E(IMPR)=51.852 E(VDW )=1395.236 E(ELEC)=-20739.188 | | E(HARM)=0.000 E(CDIH)=0.357 E(NOE )=4.025 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-16836.082 grad(E)=0.830 E(BOND)=613.638 E(ANGL)=154.772 | | E(DIHE)=1683.861 E(IMPR)=51.780 E(VDW )=1396.561 E(ELEC)=-20741.073 | | E(HARM)=0.000 E(CDIH)=0.360 E(NOE )=4.020 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-16836.106 grad(E)=0.963 E(BOND)=613.605 E(ANGL)=154.801 | | E(DIHE)=1683.866 E(IMPR)=51.850 E(VDW )=1396.797 E(ELEC)=-20741.405 | | E(HARM)=0.000 E(CDIH)=0.360 E(NOE )=4.019 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-16837.214 grad(E)=0.920 E(BOND)=613.637 E(ANGL)=155.197 | | E(DIHE)=1683.830 E(IMPR)=51.852 E(VDW )=1398.362 E(ELEC)=-20744.475 | | E(HARM)=0.000 E(CDIH)=0.368 E(NOE )=4.016 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16837.215 grad(E)=0.951 E(BOND)=613.646 E(ANGL)=155.219 | | E(DIHE)=1683.829 E(IMPR)=51.872 E(VDW )=1398.416 E(ELEC)=-20744.580 | | E(HARM)=0.000 E(CDIH)=0.368 E(NOE )=4.016 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-16838.630 grad(E)=0.703 E(BOND)=614.113 E(ANGL)=155.567 | | E(DIHE)=1683.858 E(IMPR)=51.623 E(VDW )=1399.973 E(ELEC)=-20748.149 | | E(HARM)=0.000 E(CDIH)=0.372 E(NOE )=4.013 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16838.776 grad(E)=0.923 E(BOND)=614.456 E(ANGL)=155.864 | | E(DIHE)=1683.873 E(IMPR)=51.696 E(VDW )=1400.672 E(ELEC)=-20749.724 | | E(HARM)=0.000 E(CDIH)=0.374 E(NOE )=4.013 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16840.219 grad(E)=1.142 E(BOND)=615.491 E(ANGL)=155.588 | | E(DIHE)=1683.844 E(IMPR)=51.881 E(VDW )=1402.931 E(ELEC)=-20754.349 | | E(HARM)=0.000 E(CDIH)=0.379 E(NOE )=4.017 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16840.219 grad(E)=1.123 E(BOND)=615.467 E(ANGL)=155.585 | | E(DIHE)=1683.845 E(IMPR)=51.867 E(VDW )=1402.892 E(ELEC)=-20754.271 | | E(HARM)=0.000 E(CDIH)=0.379 E(NOE )=4.017 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0001 ----------------------- | Etotal =-16841.165 grad(E)=1.575 E(BOND)=616.317 E(ANGL)=155.310 | | E(DIHE)=1683.767 E(IMPR)=52.389 E(VDW )=1405.145 E(ELEC)=-20758.498 | | E(HARM)=0.000 E(CDIH)=0.381 E(NOE )=4.023 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16841.293 grad(E)=1.136 E(BOND)=616.051 E(ANGL)=155.326 | | E(DIHE)=1683.786 E(IMPR)=51.995 E(VDW )=1404.561 E(ELEC)=-20757.413 | | E(HARM)=0.000 E(CDIH)=0.381 E(NOE )=4.021 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-16842.900 grad(E)=0.776 E(BOND)=616.233 E(ANGL)=155.012 | | E(DIHE)=1683.718 E(IMPR)=51.867 E(VDW )=1406.230 E(ELEC)=-20760.362 | | E(HARM)=0.000 E(CDIH)=0.379 E(NOE )=4.025 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-16843.427 grad(E)=1.059 E(BOND)=616.741 E(ANGL)=155.092 | | E(DIHE)=1683.656 E(IMPR)=52.048 E(VDW )=1407.914 E(ELEC)=-20763.285 | | E(HARM)=0.000 E(CDIH)=0.378 E(NOE )=4.029 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16845.448 grad(E)=1.108 E(BOND)=617.278 E(ANGL)=155.075 | | E(DIHE)=1683.513 E(IMPR)=52.219 E(VDW )=1410.751 E(ELEC)=-20768.707 | | E(HARM)=0.000 E(CDIH)=0.380 E(NOE )=4.043 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16845.465 grad(E)=1.212 E(BOND)=617.382 E(ANGL)=155.132 | | E(DIHE)=1683.500 E(IMPR)=52.302 E(VDW )=1411.036 E(ELEC)=-20769.241 | | E(HARM)=0.000 E(CDIH)=0.380 E(NOE )=4.044 | ------------------------------------------------------------------------------- NBONDS: found 694505 intra-atom interactions --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16846.871 grad(E)=1.523 E(BOND)=618.598 E(ANGL)=155.415 | | E(DIHE)=1683.273 E(IMPR)=52.439 E(VDW )=1414.215 E(ELEC)=-20775.269 | | E(HARM)=0.000 E(CDIH)=0.391 E(NOE )=4.067 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-16847.021 grad(E)=1.127 E(BOND)=618.227 E(ANGL)=155.257 | | E(DIHE)=1683.326 E(IMPR)=52.110 E(VDW )=1413.452 E(ELEC)=-20773.841 | | E(HARM)=0.000 E(CDIH)=0.388 E(NOE )=4.062 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0001 ----------------------- | Etotal =-16848.879 grad(E)=0.824 E(BOND)=618.867 E(ANGL)=155.103 | | E(DIHE)=1683.323 E(IMPR)=51.921 E(VDW )=1415.578 E(ELEC)=-20778.146 | | E(HARM)=0.000 E(CDIH)=0.395 E(NOE )=4.080 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-16849.193 grad(E)=1.134 E(BOND)=619.517 E(ANGL)=155.297 | | E(DIHE)=1683.325 E(IMPR)=52.059 E(VDW )=1416.910 E(ELEC)=-20780.791 | | E(HARM)=0.000 E(CDIH)=0.399 E(NOE )=4.092 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16850.376 grad(E)=1.930 E(BOND)=620.362 E(ANGL)=155.300 | | E(DIHE)=1683.349 E(IMPR)=53.124 E(VDW )=1420.407 E(ELEC)=-20787.447 | | E(HARM)=0.000 E(CDIH)=0.398 E(NOE )=4.131 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-16850.685 grad(E)=1.279 E(BOND)=619.977 E(ANGL)=155.174 | | E(DIHE)=1683.339 E(IMPR)=52.370 E(VDW )=1419.297 E(ELEC)=-20785.360 | | E(HARM)=0.000 E(CDIH)=0.398 E(NOE )=4.118 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0001 ----------------------- | Etotal =-16852.425 grad(E)=0.886 E(BOND)=620.121 E(ANGL)=155.287 | | E(DIHE)=1683.284 E(IMPR)=52.062 E(VDW )=1421.679 E(ELEC)=-20789.398 | | E(HARM)=0.000 E(CDIH)=0.395 E(NOE )=4.147 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-16852.473 grad(E)=1.030 E(BOND)=620.225 E(ANGL)=155.394 | | E(DIHE)=1683.274 E(IMPR)=52.126 E(VDW )=1422.159 E(ELEC)=-20790.199 | | E(HARM)=0.000 E(CDIH)=0.395 E(NOE )=4.152 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-16854.176 grad(E)=0.752 E(BOND)=619.678 E(ANGL)=155.172 | | E(DIHE)=1683.229 E(IMPR)=51.965 E(VDW )=1423.931 E(ELEC)=-20792.714 | | E(HARM)=0.000 E(CDIH)=0.391 E(NOE )=4.173 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-16854.653 grad(E)=1.083 E(BOND)=619.522 E(ANGL)=155.343 | | E(DIHE)=1683.196 E(IMPR)=52.115 E(VDW )=1425.525 E(ELEC)=-20794.935 | | E(HARM)=0.000 E(CDIH)=0.388 E(NOE )=4.193 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16856.134 grad(E)=1.685 E(BOND)=619.032 E(ANGL)=155.048 | | E(DIHE)=1683.265 E(IMPR)=52.568 E(VDW )=1429.071 E(ELEC)=-20799.737 | | E(HARM)=0.000 E(CDIH)=0.389 E(NOE )=4.230 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-16856.304 grad(E)=1.248 E(BOND)=619.038 E(ANGL)=154.993 | | E(DIHE)=1683.245 E(IMPR)=52.182 E(VDW )=1428.194 E(ELEC)=-20798.566 | | E(HARM)=0.000 E(CDIH)=0.389 E(NOE )=4.221 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0001 ----------------------- | Etotal =-16857.629 grad(E)=1.385 E(BOND)=618.824 E(ANGL)=154.891 | | E(DIHE)=1683.293 E(IMPR)=52.186 E(VDW )=1430.942 E(ELEC)=-20802.412 | | E(HARM)=0.000 E(CDIH)=0.397 E(NOE )=4.251 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-16857.683 grad(E)=1.139 E(BOND)=618.815 E(ANGL)=154.854 | | E(DIHE)=1683.284 E(IMPR)=52.017 E(VDW )=1430.483 E(ELEC)=-20801.777 | | E(HARM)=0.000 E(CDIH)=0.395 E(NOE )=4.246 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-16859.240 grad(E)=0.889 E(BOND)=618.538 E(ANGL)=154.877 | | E(DIHE)=1683.234 E(IMPR)=51.835 E(VDW )=1432.348 E(ELEC)=-20804.745 | | E(HARM)=0.000 E(CDIH)=0.403 E(NOE )=4.269 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-16859.467 grad(E)=1.228 E(BOND)=618.528 E(ANGL)=155.069 | | E(DIHE)=1683.210 E(IMPR)=52.027 E(VDW )=1433.403 E(ELEC)=-20806.395 | | E(HARM)=0.000 E(CDIH)=0.408 E(NOE )=4.283 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0001 ----------------------- | Etotal =-16861.173 grad(E)=1.225 E(BOND)=618.287 E(ANGL)=155.540 | | E(DIHE)=1683.073 E(IMPR)=52.128 E(VDW )=1436.391 E(ELEC)=-20811.327 | | E(HARM)=0.000 E(CDIH)=0.411 E(NOE )=4.324 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16861.177 grad(E)=1.172 E(BOND)=618.281 E(ANGL)=155.502 | | E(DIHE)=1683.079 E(IMPR)=52.083 E(VDW )=1436.262 E(ELEC)=-20811.117 | | E(HARM)=0.000 E(CDIH)=0.411 E(NOE )=4.322 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0001 ----------------------- | Etotal =-16863.162 grad(E)=0.804 E(BOND)=618.148 E(ANGL)=155.583 | | E(DIHE)=1683.000 E(IMPR)=51.838 E(VDW )=1438.954 E(ELEC)=-20815.461 | | E(HARM)=0.000 E(CDIH)=0.417 E(NOE )=4.359 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-16863.325 grad(E)=1.014 E(BOND)=618.274 E(ANGL)=155.811 | | E(DIHE)=1682.974 E(IMPR)=51.941 E(VDW )=1440.003 E(ELEC)=-20817.120 | | E(HARM)=0.000 E(CDIH)=0.419 E(NOE )=4.374 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16865.207 grad(E)=0.949 E(BOND)=618.366 E(ANGL)=155.239 | | E(DIHE)=1682.929 E(IMPR)=51.985 E(VDW )=1442.874 E(ELEC)=-20821.423 | | E(HARM)=0.000 E(CDIH)=0.420 E(NOE )=4.405 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16865.262 grad(E)=1.123 E(BOND)=618.484 E(ANGL)=155.240 | | E(DIHE)=1682.921 E(IMPR)=52.093 E(VDW )=1443.470 E(ELEC)=-20822.302 | | E(HARM)=0.000 E(CDIH)=0.420 E(NOE )=4.411 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16866.035 grad(E)=1.974 E(BOND)=618.957 E(ANGL)=154.826 | | E(DIHE)=1682.961 E(IMPR)=53.001 E(VDW )=1446.924 E(ELEC)=-20827.554 | | E(HARM)=0.000 E(CDIH)=0.411 E(NOE )=4.438 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-16866.472 grad(E)=1.159 E(BOND)=618.680 E(ANGL)=154.868 | | E(DIHE)=1682.945 E(IMPR)=52.162 E(VDW )=1445.610 E(ELEC)=-20825.579 | | E(HARM)=0.000 E(CDIH)=0.415 E(NOE )=4.427 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-16868.110 grad(E)=0.786 E(BOND)=618.925 E(ANGL)=154.589 | | E(DIHE)=1682.990 E(IMPR)=51.893 E(VDW )=1447.753 E(ELEC)=-20829.103 | | E(HARM)=0.000 E(CDIH)=0.407 E(NOE )=4.436 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-16868.345 grad(E)=1.037 E(BOND)=619.241 E(ANGL)=154.663 | | E(DIHE)=1683.017 E(IMPR)=51.977 E(VDW )=1448.953 E(ELEC)=-20831.042 | | E(HARM)=0.000 E(CDIH)=0.403 E(NOE )=4.442 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16870.310 grad(E)=0.879 E(BOND)=620.087 E(ANGL)=154.436 | | E(DIHE)=1682.987 E(IMPR)=51.920 E(VDW )=1451.495 E(ELEC)=-20836.085 | | E(HARM)=0.000 E(CDIH)=0.401 E(NOE )=4.449 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16870.520 grad(E)=1.186 E(BOND)=620.674 E(ANGL)=154.561 | | E(DIHE)=1682.976 E(IMPR)=52.110 E(VDW )=1452.673 E(ELEC)=-20838.368 | | E(HARM)=0.000 E(CDIH)=0.401 E(NOE )=4.453 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16871.645 grad(E)=2.008 E(BOND)=622.590 E(ANGL)=154.857 | | E(DIHE)=1682.938 E(IMPR)=52.645 E(VDW )=1456.380 E(ELEC)=-20845.922 | | E(HARM)=0.000 E(CDIH)=0.411 E(NOE )=4.456 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-16871.987 grad(E)=1.299 E(BOND)=621.855 E(ANGL)=154.639 | | E(DIHE)=1682.949 E(IMPR)=52.015 E(VDW )=1455.151 E(ELEC)=-20843.458 | | E(HARM)=0.000 E(CDIH)=0.408 E(NOE )=4.455 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0001 ----------------------- | Etotal =-16873.658 grad(E)=0.942 E(BOND)=623.005 E(ANGL)=154.791 | | E(DIHE)=1682.918 E(IMPR)=51.793 E(VDW )=1457.597 E(ELEC)=-20848.636 | | E(HARM)=0.000 E(CDIH)=0.422 E(NOE )=4.452 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16873.691 grad(E)=1.073 E(BOND)=623.245 E(ANGL)=154.874 | | E(DIHE)=1682.913 E(IMPR)=51.873 E(VDW )=1458.001 E(ELEC)=-20849.474 | | E(HARM)=0.000 E(CDIH)=0.425 E(NOE )=4.452 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-16875.104 grad(E)=0.939 E(BOND)=623.700 E(ANGL)=154.701 | | E(DIHE)=1682.871 E(IMPR)=51.961 E(VDW )=1459.926 E(ELEC)=-20853.138 | | E(HARM)=0.000 E(CDIH)=0.430 E(NOE )=4.445 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-16875.173 grad(E)=1.160 E(BOND)=623.888 E(ANGL)=154.721 | | E(DIHE)=1682.860 E(IMPR)=52.165 E(VDW )=1460.466 E(ELEC)=-20854.147 | | E(HARM)=0.000 E(CDIH)=0.431 E(NOE )=4.443 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-16876.864 grad(E)=0.971 E(BOND)=623.903 E(ANGL)=154.553 | | E(DIHE)=1682.820 E(IMPR)=51.908 E(VDW )=1462.926 E(ELEC)=-20857.829 | | E(HARM)=0.000 E(CDIH)=0.422 E(NOE )=4.433 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-16876.898 grad(E)=1.113 E(BOND)=623.957 E(ANGL)=154.585 | | E(DIHE)=1682.814 E(IMPR)=51.989 E(VDW )=1463.337 E(ELEC)=-20858.432 | | E(HARM)=0.000 E(CDIH)=0.421 E(NOE )=4.431 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16878.900 grad(E)=0.827 E(BOND)=623.380 E(ANGL)=154.494 | | E(DIHE)=1682.713 E(IMPR)=51.811 E(VDW )=1465.926 E(ELEC)=-20862.057 | | E(HARM)=0.000 E(CDIH)=0.412 E(NOE )=4.422 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-16879.047 grad(E)=1.047 E(BOND)=623.331 E(ANGL)=154.633 | | E(DIHE)=1682.679 E(IMPR)=51.956 E(VDW )=1466.873 E(ELEC)=-20863.348 | | E(HARM)=0.000 E(CDIH)=0.409 E(NOE )=4.420 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16880.819 grad(E)=1.162 E(BOND)=622.615 E(ANGL)=154.954 | | E(DIHE)=1682.607 E(IMPR)=51.914 E(VDW )=1470.016 E(ELEC)=-20867.748 | | E(HARM)=0.000 E(CDIH)=0.410 E(NOE )=4.413 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-16880.828 grad(E)=1.086 E(BOND)=622.627 E(ANGL)=154.897 | | E(DIHE)=1682.611 E(IMPR)=51.870 E(VDW )=1469.811 E(ELEC)=-20867.468 | | E(HARM)=0.000 E(CDIH)=0.410 E(NOE )=4.413 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16881.535 grad(E)=1.886 E(BOND)=622.122 E(ANGL)=155.508 | | E(DIHE)=1682.576 E(IMPR)=52.512 E(VDW )=1472.624 E(ELEC)=-20871.697 | | E(HARM)=0.000 E(CDIH)=0.414 E(NOE )=4.407 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-16881.938 grad(E)=1.104 E(BOND)=622.213 E(ANGL)=155.176 | | E(DIHE)=1682.588 E(IMPR)=51.819 E(VDW )=1471.548 E(ELEC)=-20870.104 | | E(HARM)=0.000 E(CDIH)=0.413 E(NOE )=4.409 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-16883.396 grad(E)=0.774 E(BOND)=621.754 E(ANGL)=155.512 | | E(DIHE)=1682.582 E(IMPR)=51.510 E(VDW )=1473.202 E(ELEC)=-20872.772 | | E(HARM)=0.000 E(CDIH)=0.412 E(NOE )=4.403 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16883.554 grad(E)=1.006 E(BOND)=621.676 E(ANGL)=155.814 | | E(DIHE)=1682.580 E(IMPR)=51.574 E(VDW )=1473.974 E(ELEC)=-20873.988 | | E(HARM)=0.000 E(CDIH)=0.412 E(NOE )=4.401 | ------------------------------------------------------------------------------- NBONDS: found 696207 intra-atom interactions --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16885.144 grad(E)=1.044 E(BOND)=620.974 E(ANGL)=155.811 | | E(DIHE)=1682.621 E(IMPR)=51.566 E(VDW )=1475.883 E(ELEC)=-20876.804 | | E(HARM)=0.000 E(CDIH)=0.405 E(NOE )=4.398 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16885.201 grad(E)=1.261 E(BOND)=620.882 E(ANGL)=155.894 | | E(DIHE)=1682.632 E(IMPR)=51.706 E(VDW )=1476.331 E(ELEC)=-20877.446 | | E(HARM)=0.000 E(CDIH)=0.404 E(NOE )=4.397 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0001 ----------------------- | Etotal =-16886.550 grad(E)=1.348 E(BOND)=620.223 E(ANGL)=155.955 | | E(DIHE)=1682.642 E(IMPR)=51.813 E(VDW )=1478.563 E(ELEC)=-20880.544 | | E(HARM)=0.000 E(CDIH)=0.401 E(NOE )=4.399 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16886.596 grad(E)=1.125 E(BOND)=620.281 E(ANGL)=155.898 | | E(DIHE)=1682.640 E(IMPR)=51.644 E(VDW )=1478.211 E(ELEC)=-20880.068 | | E(HARM)=0.000 E(CDIH)=0.401 E(NOE )=4.398 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-16888.103 grad(E)=0.806 E(BOND)=619.726 E(ANGL)=155.668 | | E(DIHE)=1682.566 E(IMPR)=51.472 E(VDW )=1479.597 E(ELEC)=-20881.928 | | E(HARM)=0.000 E(CDIH)=0.397 E(NOE )=4.399 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-16888.325 grad(E)=1.086 E(BOND)=619.574 E(ANGL)=155.709 | | E(DIHE)=1682.527 E(IMPR)=51.639 E(VDW )=1480.402 E(ELEC)=-20882.972 | | E(HARM)=0.000 E(CDIH)=0.395 E(NOE )=4.400 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-16889.636 grad(E)=1.288 E(BOND)=619.342 E(ANGL)=155.574 | | E(DIHE)=1682.431 E(IMPR)=51.828 E(VDW )=1482.361 E(ELEC)=-20885.946 | | E(HARM)=0.000 E(CDIH)=0.382 E(NOE )=4.393 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-16889.684 grad(E)=1.072 E(BOND)=619.327 E(ANGL)=155.537 | | E(DIHE)=1682.445 E(IMPR)=51.663 E(VDW )=1482.043 E(ELEC)=-20885.477 | | E(HARM)=0.000 E(CDIH)=0.384 E(NOE )=4.394 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0001 ----------------------- | Etotal =-16891.226 grad(E)=0.813 E(BOND)=619.669 E(ANGL)=155.438 | | E(DIHE)=1682.391 E(IMPR)=51.456 E(VDW )=1483.617 E(ELEC)=-20888.555 | | E(HARM)=0.000 E(CDIH)=0.380 E(NOE )=4.380 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16891.268 grad(E)=0.948 E(BOND)=619.801 E(ANGL)=155.498 | | E(DIHE)=1682.381 E(IMPR)=51.517 E(VDW )=1483.935 E(ELEC)=-20889.156 | | E(HARM)=0.000 E(CDIH)=0.379 E(NOE )=4.378 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16892.992 grad(E)=0.735 E(BOND)=620.585 E(ANGL)=155.479 | | E(DIHE)=1682.270 E(IMPR)=51.467 E(VDW )=1485.306 E(ELEC)=-20892.839 | | E(HARM)=0.000 E(CDIH)=0.377 E(NOE )=4.363 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16893.307 grad(E)=1.042 E(BOND)=621.346 E(ANGL)=155.748 | | E(DIHE)=1682.200 E(IMPR)=51.657 E(VDW )=1486.237 E(ELEC)=-20895.225 | | E(HARM)=0.000 E(CDIH)=0.376 E(NOE )=4.354 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16894.377 grad(E)=1.929 E(BOND)=623.193 E(ANGL)=156.091 | | E(DIHE)=1682.083 E(IMPR)=52.385 E(VDW )=1488.445 E(ELEC)=-20901.279 | | E(HARM)=0.000 E(CDIH)=0.375 E(NOE )=4.330 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-16894.689 grad(E)=1.265 E(BOND)=622.478 E(ANGL)=155.846 | | E(DIHE)=1682.119 E(IMPR)=51.772 E(VDW )=1487.712 E(ELEC)=-20899.329 | | E(HARM)=0.000 E(CDIH)=0.375 E(NOE )=4.337 | ------------------------------------------------------------------------------- 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 5643 SELRPN> (not resname TIP* ) SELRPN: 1980 atoms have been selected out of 5643 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_11.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_11_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_11.vio" (string) CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB/resa_11.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 6102 exclusions and 5057 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-796.141 grad(E)=2.481 E(BOND)=79.787 E(ANGL)=112.110 | | E(DIHE)=560.706 E(IMPR)=51.772 E(VDW )=-601.202 E(ELEC)=-1004.027 | | E(HARM)=0.000 E(CDIH)=0.375 E(NOE )=4.337 | ------------------------------------------------------------------------------- CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file /farm/software/WaterRefinement_cns/print_coorheader.cns opened. CNSsolve>!$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 =-796.141 grad(E)=2.481 E(BOND)=79.787 E(ANGL)=112.110 | | E(DIHE)=560.706 E(IMPR)=51.772 E(VDW )=-601.202 E(ELEC)=-1004.027 | | E(HARM)=0.000 E(CDIH)=0.375 E(NOE )=4.337 | ------------------------------------------------------------------------------- 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 $RMS_NOE set to 0.491294E-02 (real) CNSsolve>evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 55.0000 (real) CNSsolve>!print threshold=0.01 noe CNSsolve>!evaluate ($rms_noe_p01=$result) CNSsolve>!evaluate ($violations_noe_p01=$violations) CNSsolve>print threshold=0.0001 cdih Total number of dihedral angle restraints= 150 overall scale = 200.0000 Number of dihedral angle restraints= 150 Number of violations greater than 0.000: 3 RMS deviation= 0.203 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.202651 (real) CNSsolve>evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 3.00000 (real) CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 0 RMS deviation= 0.006 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.631771E-02 (real) CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.451 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.450925 (real) CNSsolve>print thres=5. impropers Number of violations greater 5.000: 15 RMS deviation= 1.199 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.19887 (real) CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1033 RMS deviation= 42.498 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 42.4981 (real) CNSsolve>coupl print thres=1.0 class c1 end CNSsolve>evaluate ($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: 5643 atoms have been selected out of 5643 CNSsolve> write coordinates sele= (not resn TIP3) output = $filename end SELRPN: 1980 atoms have been selected out of 5643 ASSFIL: file /farm/data/gliu/projects/HR4495E/cns/calc15/refinedPDB/resa_11.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_11_waterEnd.pdb opened. CNSsolve> CNSsolve> delete sele = (resn TIP3) end SELRPN: 3663 atoms have been selected out of 5643 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 = 15007552 current use = 0 bytes HEAP: maximum overhead = 3600 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 15007552 bytes Maximum dynamic memory overhead: 3600 bytes Program started at: 14:06:05 on 13-Sep-2010 Program stopped at: 14:10:17 on 13-Sep-2010 CPU time used: 250.8419 seconds ============================================================