============================================================ | | | 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: 14:15:42 on 22-Jan-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 = 211289299 ) {* seed for random generator *} EVALUATE: symbol $SEED set to 0.211289E+09 (real) CNSsolve>evaluate ($count = 12 ) {* starting structure number *} EVALUATE: symbol $COUNT set to 12.0000 (real) CNSsolve>evaluate ($strucfile = "sgr4_h2o.mtf") {* molec. topology file *} EVALUATE: symbol $STRUCFILE set to "sgr4_h2o.mtf" (string) CNSsolve>evaluate ($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 = "no") EVALUATE: symbol $HAVEHBOND set to "no" (string) CNSsolve>evaluate ($HaveDih = "yes") ! change to "no" if no DIH data EVALUATE: symbol $HAVEDIH set to "yes" (string) CNSsolve>evaluate ($noe_rstrs = "sgr4_noe.tbl") ! File holding the NOE data EVALUATE: symbol $NOE_RSTRS set to "sgr4_noe.tbl" (string) CNSsolve>evaluate ($hbn_rstrs = "sgr4_hbond.tbl") EVALUATE: symbol $HBN_RSTRS set to "sgr4_hbond.tbl" (string) CNSsolve>evaluate ($dih_rstrs = "sgr4_dihe.tbl") ! File holding DIHEDRAL data EVALUATE: symbol $DIH_RSTRS set to "sgr4_dihe.tbl" (string) CNSsolve> CNSsolve>{******************* not yet developed CNSsolve>evaluate ($HaveJcoup = "no") CNSsolve>evaluate ($filejcoup = "sgr4_Jhnha.tbl") CNSsolve>evaluate ($HaveRDC = "no") CNSsolve>evaluate ($filesani = "sgr4_sani.tbl") ! file with RDC restraints CNSsolve>evaluate ($axispdb = "axis.pdb") ! file with axis COORDS CNSsolve>evaluate ($HaveCaCbShifts = "no") CNSsolve>evaluate ($fileshifts_CaCb = "sgr4_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 @@$strucfile end STRUcture>data_cns_mtf REMARKS FILENAME="/farm/data/gliu/projects/SgR46/cns/calc24_hb/sgr4_h2o.mtf" REMARKS coordinates built for more than 100 hundred atoms REMARKS DATE:22-Jan-2010 14:14:09 created by user: gliu REMARKS VERSION:1.2 Status of internal molecular topology database: -> NATOM= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) STRUcture> STRUcture> end CNSsolve> CNSsolve> evaluate ($HaveCis = "yes") {* -- Apply possible CIS peptide patches -- *} CNSsolve> if ( $HaveCis = "yes" ) then CNSsolve> !CISpep info CNSsolve> patch CISP PATCH> reference=NIL=(resid 42) PATCH> end Status of internal molecular topology database: -> NATOM= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> end if CNSsolve> CNSsolve> evaluate ($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/SgR46/cns/calc24_hb/cnsPDB/sa_cns_1" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE:22-Jan-2010 14:15:03 created by user: gliu COOR>REMARK VERSION:1.2 COOR>ATOM 1 HA MET 1 1.541 -15.058 -8.847 1.00 70.02 COOR>ATOM 2 CB MET 1 1.996 -13.010 -8.383 1.00 0.24 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($dyncount)) CNSsolve> CNSsolve>!-------------------------------------------------- CNSsolve>! read in the same box of water several times, and move it around CNSsolve>! so as to cover all the space around the site of interest. CNSsolve>! take into account box offset CNSsolve> CNSsolve>show max (x) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 6.747000 CNSsolve>evaluate ($xmax = $result) CNSsolve>show min (x) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -42.435000 CNSsolve>evaluate ($xmin = $result) CNSsolve> CNSsolve>show max (y) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 18.551000 CNSsolve>evaluate ($ymax = $result) CNSsolve>show min (y) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -18.508000 CNSsolve>evaluate ($ymin = $result) CNSsolve> CNSsolve>show max (z) ((not resn tip3) and not resn ani) SHOW: maximum of selected elements = 2.557000 CNSsolve>evaluate ($zmax = $result) CNSsolve>show min (z) ((not resn tip3) and not resn ani) SHOW: minimum of selected elements = -42.022000 CNSsolve>evaluate ($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 $XTRANS set to -62.2630 (real) CNSsolve>while ($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 $XTRANS set to -43.4070 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -38.3360 (real) CNSsolve> while ($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 $YTRANS set to -19.4800 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2505(MAXA= 200000) NBOND= 2316(MAXB= 200000) -> NTHETA= 3612(MAXT= 400000) NGRP= 334(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2505 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2505 COOR: using atom subset. COOR: translation vector =( -43.407000 -19.480000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2505 CNSsolve> ! all new water 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 2505 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2505 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2505 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2505 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W111" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 1857 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2505(MAXA= 200000) NBOND= 2316(MAXB= 200000) -> NTHETA= 3612(MAXT= 400000) NGRP= 334(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2505 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2505 COOR: using atom subset. COOR: translation vector =( -43.407000 -19.480000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2505 CNSsolve> ! all new water 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 2505 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2505 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 203 atoms have been selected out of 2505 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 609 atoms have been selected out of 2505 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1896(MAXA= 200000) NBOND= 1910(MAXB= 200000) -> NTHETA= 3409(MAXT= 400000) NGRP= 131(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W112" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 39 atoms have been selected out of 1896 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2544(MAXA= 200000) NBOND= 2342(MAXB= 200000) -> NTHETA= 3625(MAXT= 400000) NGRP= 347(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2544 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2544 COOR: using atom subset. COOR: translation vector =( -43.407000 -19.480000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2544 CNSsolve> ! all new water 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 2544 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2544 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 2544 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 2544 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1908(MAXA= 200000) NBOND= 1918(MAXB= 200000) -> NTHETA= 3413(MAXT= 400000) NGRP= 135(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W113" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 1908 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2556(MAXA= 200000) NBOND= 2350(MAXB= 200000) -> NTHETA= 3629(MAXT= 400000) NGRP= 351(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2556 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2556 COOR: using atom subset. COOR: translation vector =( -43.407000 -19.480000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2556 CNSsolve> ! all new water 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 2556 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2556 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2556 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2556 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1908(MAXA= 200000) NBOND= 1918(MAXB= 200000) -> NTHETA= 3413(MAXT= 400000) NGRP= 135(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W114" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 1908 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -0.624000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2556(MAXA= 200000) NBOND= 2350(MAXB= 200000) -> NTHETA= 3629(MAXT= 400000) NGRP= 351(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2556 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2556 COOR: using atom subset. COOR: translation vector =( -43.407000 -0.624000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2556 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 9 atoms have been selected out of 2556 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2556 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 179 atoms have been selected out of 2556 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 564 atoms have been selected out of 2556 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 1992(MAXA= 200000) NBOND= 1974(MAXB= 200000) -> NTHETA= 3441(MAXT= 400000) NGRP= 163(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W121" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 84 atoms have been selected out of 1992 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2640(MAXA= 200000) NBOND= 2406(MAXB= 200000) -> NTHETA= 3657(MAXT= 400000) NGRP= 379(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2640 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2640 COOR: using atom subset. COOR: translation vector =( -43.407000 -0.624000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2640 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 64 atoms have been selected out of 2640 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2640 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 77 atoms have been selected out of 2640 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 423 atoms have been selected out of 2640 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2217(MAXA= 200000) NBOND= 2124(MAXB= 200000) -> NTHETA= 3516(MAXT= 400000) NGRP= 238(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W122" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 225 atoms have been selected out of 2217 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2865(MAXA= 200000) NBOND= 2556(MAXB= 200000) -> NTHETA= 3732(MAXT= 400000) NGRP= 454(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2865 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2865 COOR: using atom subset. COOR: translation vector =( -43.407000 -0.624000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2865 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 11 atoms have been selected out of 2865 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2865 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 170 atoms have been selected out of 2865 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 543 atoms have been selected out of 2865 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2322(MAXA= 200000) NBOND= 2194(MAXB= 200000) -> NTHETA= 3551(MAXT= 400000) NGRP= 273(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W123" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 105 atoms have been selected out of 2322 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2970(MAXA= 200000) NBOND= 2626(MAXB= 200000) -> NTHETA= 3767(MAXT= 400000) NGRP= 489(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2970 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2970 COOR: using atom subset. COOR: translation vector =( -43.407000 -0.624000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2970 CNSsolve> ! all new water 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 2970 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2970 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 2970 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 2970 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2322(MAXA= 200000) NBOND= 2194(MAXB= 200000) -> NTHETA= 3551(MAXT= 400000) NGRP= 273(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W124" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2322 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.2320 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 2970(MAXA= 200000) NBOND= 2626(MAXB= 200000) -> NTHETA= 3767(MAXT= 400000) NGRP= 489(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 2970 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 2970 COOR: using atom subset. COOR: translation vector =( -43.407000 18.232000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 2970 CNSsolve> ! all new water 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 2970 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 2970 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 185 atoms have been selected out of 2970 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 573 atoms have been selected out of 2970 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2397(MAXA= 200000) NBOND= 2244(MAXB= 200000) -> NTHETA= 3576(MAXT= 400000) NGRP= 298(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W131" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 75 atoms have been selected out of 2397 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3045(MAXA= 200000) NBOND= 2676(MAXB= 200000) -> NTHETA= 3792(MAXT= 400000) NGRP= 514(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3045 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3045 COOR: using atom subset. COOR: translation vector =( -43.407000 18.232000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3045 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 35 atoms have been selected out of 3045 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3045 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 128 atoms have been selected out of 3045 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 489 atoms have been selected out of 3045 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2556(MAXA= 200000) NBOND= 2350(MAXB= 200000) -> NTHETA= 3629(MAXT= 400000) NGRP= 351(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W132" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 159 atoms have been selected out of 2556 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3204(MAXA= 200000) NBOND= 2782(MAXB= 200000) -> NTHETA= 3845(MAXT= 400000) NGRP= 567(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3204 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3204 COOR: using atom subset. COOR: translation vector =( -43.407000 18.232000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3204 CNSsolve> ! all new water 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 3204 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3204 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 212 atoms have been selected out of 3204 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 636 atoms have been selected out of 3204 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2568(MAXA= 200000) NBOND= 2358(MAXB= 200000) -> NTHETA= 3633(MAXT= 400000) NGRP= 355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W133" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 12 atoms have been selected out of 2568 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3216(MAXA= 200000) NBOND= 2790(MAXB= 200000) -> NTHETA= 3849(MAXT= 400000) NGRP= 571(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3216 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3216 COOR: using atom subset. COOR: translation vector =( -43.407000 18.232000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> ! all new water 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 3216 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3216 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3216 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2568(MAXA= 200000) NBOND= 2358(MAXB= 200000) -> NTHETA= 3633(MAXT= 400000) NGRP= 355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W134" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2568 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 37.0880 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3216(MAXA= 200000) NBOND= 2790(MAXB= 200000) -> NTHETA= 3849(MAXT= 400000) NGRP= 571(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3216 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3216 COOR: using atom subset. COOR: translation vector =( -43.407000 37.088000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> ! all new water 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 3216 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3216 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3216 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2568(MAXA= 200000) NBOND= 2358(MAXB= 200000) -> NTHETA= 3633(MAXT= 400000) NGRP= 355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W141" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2568 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3216(MAXA= 200000) NBOND= 2790(MAXB= 200000) -> NTHETA= 3849(MAXT= 400000) NGRP= 571(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3216 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3216 COOR: using atom subset. COOR: translation vector =( -43.407000 37.088000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> ! all new water 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 3216 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3216 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3216 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2568(MAXA= 200000) NBOND= 2358(MAXB= 200000) -> NTHETA= 3633(MAXT= 400000) NGRP= 355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W142" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2568 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3216(MAXA= 200000) NBOND= 2790(MAXB= 200000) -> NTHETA= 3849(MAXT= 400000) NGRP= 571(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3216 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3216 COOR: using atom subset. COOR: translation vector =( -43.407000 37.088000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> ! all new water 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 3216 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3216 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3216 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2568(MAXA= 200000) NBOND= 2358(MAXB= 200000) -> NTHETA= 3633(MAXT= 400000) NGRP= 355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W143" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2568 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3216(MAXA= 200000) NBOND= 2790(MAXB= 200000) -> NTHETA= 3849(MAXT= 400000) NGRP= 571(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3216 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3216 COOR: using atom subset. COOR: translation vector =( -43.407000 37.088000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> ! all new water 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 3216 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3216 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 3216 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2568(MAXA= 200000) NBOND= 2358(MAXB= 200000) -> NTHETA= 3633(MAXT= 400000) NGRP= 355(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W144" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 2568 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -24.5510 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -38.3360 (real) CNSsolve> while ($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 $YTRANS set to -19.4800 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3216(MAXA= 200000) NBOND= 2790(MAXB= 200000) -> NTHETA= 3849(MAXT= 400000) NGRP= 571(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3216 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3216 COOR: using atom subset. COOR: translation vector =( -24.551000 -19.480000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3216 CNSsolve> ! all new water 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 3216 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3216 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 3216 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 3216 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2583(MAXA= 200000) NBOND= 2368(MAXB= 200000) -> NTHETA= 3638(MAXT= 400000) NGRP= 360(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W211" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 2583 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 2.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3231(MAXA= 200000) NBOND= 2800(MAXB= 200000) -> NTHETA= 3854(MAXT= 400000) NGRP= 576(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3231 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3231 COOR: using atom subset. COOR: translation vector =( -24.551000 -19.480000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3231 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 24 atoms have been selected out of 3231 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3231 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 145 atoms have been selected out of 3231 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 507 atoms have been selected out of 3231 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2724(MAXA= 200000) NBOND= 2462(MAXB= 200000) -> NTHETA= 3685(MAXT= 400000) NGRP= 407(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W212" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 141 atoms have been selected out of 2724 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3372(MAXA= 200000) NBOND= 2894(MAXB= 200000) -> NTHETA= 3901(MAXT= 400000) NGRP= 623(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3372 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3372 COOR: using atom subset. COOR: translation vector =( -24.551000 -19.480000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3372 CNSsolve> ! all new water 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 3372 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3372 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 137 atoms have been selected out of 3372 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 507 atoms have been selected out of 3372 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2865(MAXA= 200000) NBOND= 2556(MAXB= 200000) -> NTHETA= 3732(MAXT= 400000) NGRP= 454(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W213" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 141 atoms have been selected out of 2865 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3513(MAXA= 200000) NBOND= 2988(MAXB= 200000) -> NTHETA= 3948(MAXT= 400000) NGRP= 670(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3513 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3513 COOR: using atom subset. COOR: translation vector =( -24.551000 -19.480000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3513 CNSsolve> ! all new water 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 3513 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3513 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 210 atoms have been selected out of 3513 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 3513 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 2883(MAXA= 200000) NBOND= 2568(MAXB= 200000) -> NTHETA= 3738(MAXT= 400000) NGRP= 460(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W214" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 2883 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -0.624000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3531(MAXA= 200000) NBOND= 3000(MAXB= 200000) -> NTHETA= 3954(MAXT= 400000) NGRP= 676(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3531 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3531 COOR: using atom subset. COOR: translation vector =( -24.551000 -0.624000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3531 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 40 atoms have been selected out of 3531 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3531 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 106 atoms have been selected out of 3531 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 438 atoms have been selected out of 3531 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3093(MAXA= 200000) NBOND= 2708(MAXB= 200000) -> NTHETA= 3808(MAXT= 400000) NGRP= 530(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W221" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 210 atoms have been selected out of 3093 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3741(MAXA= 200000) NBOND= 3140(MAXB= 200000) -> NTHETA= 4024(MAXT= 400000) NGRP= 746(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3741 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3741 COOR: using atom subset. COOR: translation vector =( -24.551000 -0.624000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3741 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 205 atoms have been selected out of 3741 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3741 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 0 atoms have been selected out of 3741 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 615 atoms have been selected out of 3741 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3126(MAXA= 200000) NBOND= 2730(MAXB= 200000) -> NTHETA= 3819(MAXT= 400000) NGRP= 541(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W222" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 33 atoms have been selected out of 3126 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3774(MAXA= 200000) NBOND= 3162(MAXB= 200000) -> NTHETA= 4035(MAXT= 400000) NGRP= 757(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3774 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3774 COOR: using atom subset. COOR: translation vector =( -24.551000 -0.624000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3774 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 136 atoms have been selected out of 3774 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3774 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 16 atoms have been selected out of 3774 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 456 atoms have been selected out of 3774 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3318(MAXA= 200000) NBOND= 2858(MAXB= 200000) -> NTHETA= 3883(MAXT= 400000) NGRP= 605(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W223" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 192 atoms have been selected out of 3318 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 3966(MAXA= 200000) NBOND= 3290(MAXB= 200000) -> NTHETA= 4099(MAXT= 400000) NGRP= 821(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 3966 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 3966 COOR: using atom subset. COOR: translation vector =( -24.551000 -0.624000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 3966 CNSsolve> ! all new water 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 3966 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 3966 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 203 atoms have been selected out of 3966 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 609 atoms have been selected out of 3966 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3357(MAXA= 200000) NBOND= 2884(MAXB= 200000) -> NTHETA= 3896(MAXT= 400000) NGRP= 618(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W224" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 39 atoms have been selected out of 3357 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.2320 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4005(MAXA= 200000) NBOND= 3316(MAXB= 200000) -> NTHETA= 4112(MAXT= 400000) NGRP= 834(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4005 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4005 COOR: using atom subset. COOR: translation vector =( -24.551000 18.232000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4005 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 22 atoms have been selected out of 4005 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4005 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 142 atoms have been selected out of 4005 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 492 atoms have been selected out of 4005 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3513(MAXA= 200000) NBOND= 2988(MAXB= 200000) -> NTHETA= 3948(MAXT= 400000) NGRP= 670(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W231" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 156 atoms have been selected out of 3513 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4161(MAXA= 200000) NBOND= 3420(MAXB= 200000) -> NTHETA= 4164(MAXT= 400000) NGRP= 886(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4161 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4161 COOR: using atom subset. COOR: translation vector =( -24.551000 18.232000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4161 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 99 atoms have been selected out of 4161 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4161 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 58 atoms have been selected out of 4161 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 471 atoms have been selected out of 4161 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3690(MAXA= 200000) NBOND= 3106(MAXB= 200000) -> NTHETA= 4007(MAXT= 400000) NGRP= 729(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W232" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 177 atoms have been selected out of 3690 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4338(MAXA= 200000) NBOND= 3538(MAXB= 200000) -> NTHETA= 4223(MAXT= 400000) NGRP= 945(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4338 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4338 COOR: using atom subset. COOR: translation vector =( -24.551000 18.232000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4338 CNSsolve> ! all new water 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 4338 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4338 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 174 atoms have been selected out of 4338 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 540 atoms have been selected out of 4338 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3798(MAXA= 200000) NBOND= 3178(MAXB= 200000) -> NTHETA= 4043(MAXT= 400000) NGRP= 765(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W233" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 108 atoms have been selected out of 3798 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4446(MAXA= 200000) NBOND= 3610(MAXB= 200000) -> NTHETA= 4259(MAXT= 400000) NGRP= 981(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4446 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4446 COOR: using atom subset. COOR: translation vector =( -24.551000 18.232000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> ! all new water 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 4446 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4446 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4446 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3798(MAXA= 200000) NBOND= 3178(MAXB= 200000) -> NTHETA= 4043(MAXT= 400000) NGRP= 765(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W234" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3798 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 37.0880 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4446(MAXA= 200000) NBOND= 3610(MAXB= 200000) -> NTHETA= 4259(MAXT= 400000) NGRP= 981(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4446 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4446 COOR: using atom subset. COOR: translation vector =( -24.551000 37.088000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> ! all new water 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 4446 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4446 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4446 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3798(MAXA= 200000) NBOND= 3178(MAXB= 200000) -> NTHETA= 4043(MAXT= 400000) NGRP= 765(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W241" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3798 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4446(MAXA= 200000) NBOND= 3610(MAXB= 200000) -> NTHETA= 4259(MAXT= 400000) NGRP= 981(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4446 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4446 COOR: using atom subset. COOR: translation vector =( -24.551000 37.088000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> ! all new water 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 4446 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4446 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4446 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3798(MAXA= 200000) NBOND= 3178(MAXB= 200000) -> NTHETA= 4043(MAXT= 400000) NGRP= 765(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W242" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3798 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4446(MAXA= 200000) NBOND= 3610(MAXB= 200000) -> NTHETA= 4259(MAXT= 400000) NGRP= 981(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4446 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4446 COOR: using atom subset. COOR: translation vector =( -24.551000 37.088000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> ! all new water 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 4446 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4446 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4446 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3798(MAXA= 200000) NBOND= 3178(MAXB= 200000) -> NTHETA= 4043(MAXT= 400000) NGRP= 765(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W243" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3798 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4446(MAXA= 200000) NBOND= 3610(MAXB= 200000) -> NTHETA= 4259(MAXT= 400000) NGRP= 981(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4446 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4446 COOR: using atom subset. COOR: translation vector =( -24.551000 37.088000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> ! all new water 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 4446 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4446 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 4446 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3798(MAXA= 200000) NBOND= 3178(MAXB= 200000) -> NTHETA= 4043(MAXT= 400000) NGRP= 765(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W244" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 3798 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to -5.69500 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -38.3360 (real) CNSsolve> while ($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 $YTRANS set to -19.4800 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4446(MAXA= 200000) NBOND= 3610(MAXB= 200000) -> NTHETA= 4259(MAXT= 400000) NGRP= 981(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4446 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4446 COOR: using atom subset. COOR: translation vector =( -5.695000 -19.480000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4446 CNSsolve> ! all new water 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 4446 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4446 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 211 atoms have been selected out of 4446 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 633 atoms have been selected out of 4446 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3813(MAXA= 200000) NBOND= 3188(MAXB= 200000) -> NTHETA= 4048(MAXT= 400000) NGRP= 770(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W311" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 15 atoms have been selected out of 3813 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4461(MAXA= 200000) NBOND= 3620(MAXB= 200000) -> NTHETA= 4264(MAXT= 400000) NGRP= 986(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4461 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4461 COOR: using atom subset. COOR: translation vector =( -5.695000 -19.480000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4461 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 39 atoms have been selected out of 4461 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4461 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 115 atoms have been selected out of 4461 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 462 atoms have been selected out of 4461 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 3999(MAXA= 200000) NBOND= 3312(MAXB= 200000) -> NTHETA= 4110(MAXT= 400000) NGRP= 832(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W312" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 186 atoms have been selected out of 3999 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4647(MAXA= 200000) NBOND= 3744(MAXB= 200000) -> NTHETA= 4326(MAXT= 400000) NGRP= 1048(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4647 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4647 COOR: using atom subset. COOR: translation vector =( -5.695000 -19.480000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4647 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 47 atoms have been selected out of 4647 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4647 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 99 atoms have been selected out of 4647 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 438 atoms have been selected out of 4647 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4209(MAXA= 200000) NBOND= 3452(MAXB= 200000) -> NTHETA= 4180(MAXT= 400000) NGRP= 902(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W313" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 210 atoms have been selected out of 4209 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($ztrans < $zmtran) loop wat3 NEXTCD: condition evaluated as true CNSsolve> eval ($zcount=$zcount+1) EVALUATE: symbol $ZCOUNT set to 4.00000 (real) CNSsolve> eval ($ztrans = $ztrans + $boxlength) EVALUATE: symbol $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4857(MAXA= 200000) NBOND= 3884(MAXB= 200000) -> NTHETA= 4396(MAXT= 400000) NGRP= 1118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4857 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4857 COOR: using atom subset. COOR: translation vector =( -5.695000 -19.480000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4857 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 0 atoms have been selected out of 4857 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4857 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 210 atoms have been selected out of 4857 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 630 atoms have been selected out of 4857 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4227(MAXA= 200000) NBOND= 3464(MAXB= 200000) -> NTHETA= 4186(MAXT= 400000) NGRP= 908(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W314" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 18 atoms have been selected out of 4227 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -0.624000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 4875(MAXA= 200000) NBOND= 3896(MAXB= 200000) -> NTHETA= 4402(MAXT= 400000) NGRP= 1124(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 4875 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 4875 COOR: using atom subset. COOR: translation vector =( -5.695000 -0.624000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 4875 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 49 atoms have been selected out of 4875 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 4875 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 112 atoms have been selected out of 4875 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 483 atoms have been selected out of 4875 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4392(MAXA= 200000) NBOND= 3574(MAXB= 200000) -> NTHETA= 4241(MAXT= 400000) NGRP= 963(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W321" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 165 atoms have been selected out of 4392 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5040(MAXA= 200000) NBOND= 4006(MAXB= 200000) -> NTHETA= 4457(MAXT= 400000) NGRP= 1179(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5040 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5040 COOR: using atom subset. COOR: translation vector =( -5.695000 -0.624000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5040 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 71 atoms have been selected out of 5040 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5040 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 63 atoms have been selected out of 5040 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 402 atoms have been selected out of 5040 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4638(MAXA= 200000) NBOND= 3738(MAXB= 200000) -> NTHETA= 4323(MAXT= 400000) NGRP= 1045(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W322" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 246 atoms have been selected out of 4638 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5286(MAXA= 200000) NBOND= 4170(MAXB= 200000) -> NTHETA= 4539(MAXT= 400000) NGRP= 1261(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5286 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5286 COOR: using atom subset. COOR: translation vector =( -5.695000 -0.624000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5286 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 86 atoms have been selected out of 5286 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5286 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 56 atoms have been selected out of 5286 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 426 atoms have been selected out of 5286 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4860(MAXA= 200000) NBOND= 3886(MAXB= 200000) -> NTHETA= 4397(MAXT= 400000) NGRP= 1119(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W323" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 222 atoms have been selected out of 4860 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5508(MAXA= 200000) NBOND= 4318(MAXB= 200000) -> NTHETA= 4613(MAXT= 400000) NGRP= 1335(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5508 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5508 COOR: using atom subset. COOR: translation vector =( -5.695000 -0.624000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5508 CNSsolve> ! all new water 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 5508 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5508 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 209 atoms have been selected out of 5508 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 627 atoms have been selected out of 5508 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 4881(MAXA= 200000) NBOND= 3900(MAXB= 200000) -> NTHETA= 4404(MAXT= 400000) NGRP= 1126(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W324" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 21 atoms have been selected out of 4881 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.2320 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5529(MAXA= 200000) NBOND= 4332(MAXB= 200000) -> NTHETA= 4620(MAXT= 400000) NGRP= 1342(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5529 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5529 COOR: using atom subset. COOR: translation vector =( -5.695000 18.232000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5529 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 33 atoms have been selected out of 5529 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5529 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 134 atoms have been selected out of 5529 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 501 atoms have been selected out of 5529 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5028(MAXA= 200000) NBOND= 3998(MAXB= 200000) -> NTHETA= 4453(MAXT= 400000) NGRP= 1175(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W331" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 147 atoms have been selected out of 5028 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5676(MAXA= 200000) NBOND= 4430(MAXB= 200000) -> NTHETA= 4669(MAXT= 400000) NGRP= 1391(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5676 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5676 COOR: using atom subset. COOR: translation vector =( -5.695000 18.232000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5676 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 30 atoms have been selected out of 5676 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5676 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 131 atoms have been selected out of 5676 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 483 atoms have been selected out of 5676 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5193(MAXA= 200000) NBOND= 4108(MAXB= 200000) -> NTHETA= 4508(MAXT= 400000) NGRP= 1230(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W332" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 165 atoms have been selected out of 5193 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5841(MAXA= 200000) NBOND= 4540(MAXB= 200000) -> NTHETA= 4724(MAXT= 400000) NGRP= 1446(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5841 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5841 COOR: using atom subset. COOR: translation vector =( -5.695000 18.232000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5841 CNSsolve> ! all new water 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 5841 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5841 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 205 atoms have been selected out of 5841 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 615 atoms have been selected out of 5841 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5226(MAXA= 200000) NBOND= 4130(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1241(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W333" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 33 atoms have been selected out of 5226 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5874(MAXA= 200000) NBOND= 4562(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1457(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5874 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5874 COOR: using atom subset. COOR: translation vector =( -5.695000 18.232000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> ! all new water 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 5874 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5874 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5874 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5226(MAXA= 200000) NBOND= 4130(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1241(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W334" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5226 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 37.0880 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5874(MAXA= 200000) NBOND= 4562(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1457(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5874 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5874 COOR: using atom subset. COOR: translation vector =( -5.695000 37.088000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> ! all new water 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 5874 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5874 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5874 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5226(MAXA= 200000) NBOND= 4130(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1241(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W341" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5226 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5874(MAXA= 200000) NBOND= 4562(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1457(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5874 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5874 COOR: using atom subset. COOR: translation vector =( -5.695000 37.088000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> ! all new water 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 5874 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5874 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5874 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5226(MAXA= 200000) NBOND= 4130(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1241(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W342" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5226 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5874(MAXA= 200000) NBOND= 4562(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1457(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5874 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5874 COOR: using atom subset. COOR: translation vector =( -5.695000 37.088000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> ! all new water 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 5874 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5874 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5874 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5226(MAXA= 200000) NBOND= 4130(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1241(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W343" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5226 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5874(MAXA= 200000) NBOND= 4562(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1457(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5874 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5874 COOR: using atom subset. COOR: translation vector =( -5.695000 37.088000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> ! all new water 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 5874 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5874 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5874 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5226(MAXA= 200000) NBOND= 4130(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1241(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W344" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5226 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $XTRANS set to 13.1610 (real) CNSsolve> CNSsolve> eval ($ycount=0) EVALUATE: symbol $YCOUNT set to 0.00000 (real) CNSsolve> eval ($ytrans = $ymin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $YTRANS set to -38.3360 (real) CNSsolve> while ($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 $YTRANS set to -19.4800 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5874(MAXA= 200000) NBOND= 4562(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1457(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5874 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5874 COOR: using atom subset. COOR: translation vector =( 13.161000 -19.480000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> ! all new water 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 5874 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5874 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5874 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5226(MAXA= 200000) NBOND= 4130(MAXB= 200000) -> NTHETA= 4519(MAXT= 400000) NGRP= 1241(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W411" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5226 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5874(MAXA= 200000) NBOND= 4562(MAXB= 200000) -> NTHETA= 4735(MAXT= 400000) NGRP= 1457(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5874 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5874 COOR: using atom subset. COOR: translation vector =( 13.161000 -19.480000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5874 CNSsolve> ! all new water 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 5874 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5874 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 5874 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 5874 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5232(MAXA= 200000) NBOND= 4134(MAXB= 200000) -> NTHETA= 4521(MAXT= 400000) NGRP= 1243(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W412" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5232 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5880(MAXA= 200000) NBOND= 4566(MAXB= 200000) -> NTHETA= 4737(MAXT= 400000) NGRP= 1459(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5880 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5880 COOR: using atom subset. COOR: translation vector =( 13.161000 -19.480000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5880 CNSsolve> ! all new water oxygens close to a protein heavy atom CNSsolve> ident (store2) (store1 and (not (resn tip3 or resn ani or hydro)) around $pw_dist) SELRPN: 10 atoms have been selected out of 5880 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5880 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 174 atoms have been selected out of 5880 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 552 atoms have been selected out of 5880 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5328(MAXA= 200000) NBOND= 4198(MAXB= 200000) -> NTHETA= 4553(MAXT= 400000) NGRP= 1275(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W413" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 96 atoms have been selected out of 5328 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5976(MAXA= 200000) NBOND= 4630(MAXB= 200000) -> NTHETA= 4769(MAXT= 400000) NGRP= 1491(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5976 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5976 COOR: using atom subset. COOR: translation vector =( 13.161000 -19.480000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5976 CNSsolve> ! all new water 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 5976 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5976 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5976 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5976 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5328(MAXA= 200000) NBOND= 4198(MAXB= 200000) -> NTHETA= 4553(MAXT= 400000) NGRP= 1275(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W414" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5328 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to -0.624000 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5976(MAXA= 200000) NBOND= 4630(MAXB= 200000) -> NTHETA= 4769(MAXT= 400000) NGRP= 1491(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5976 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5976 COOR: using atom subset. COOR: translation vector =( 13.161000 -0.624000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5976 CNSsolve> ! all new water 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 5976 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5976 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 5976 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 5976 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5328(MAXA= 200000) NBOND= 4198(MAXB= 200000) -> NTHETA= 4553(MAXT= 400000) NGRP= 1275(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W421" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5328 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5976(MAXA= 200000) NBOND= 4630(MAXB= 200000) -> NTHETA= 4769(MAXT= 400000) NGRP= 1491(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5976 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5976 COOR: using atom subset. COOR: translation vector =( 13.161000 -0.624000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5976 CNSsolve> ! all new water 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 5976 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5976 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 214 atoms have been selected out of 5976 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 642 atoms have been selected out of 5976 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5334(MAXA= 200000) NBOND= 4202(MAXB= 200000) -> NTHETA= 4555(MAXT= 400000) NGRP= 1277(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W422" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 6 atoms have been selected out of 5334 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 5982(MAXA= 200000) NBOND= 4634(MAXB= 200000) -> NTHETA= 4771(MAXT= 400000) NGRP= 1493(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 5982 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 5982 COOR: using atom subset. COOR: translation vector =( 13.161000 -0.624000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 5982 CNSsolve> ! all new water 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 5982 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 5982 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 193 atoms have been selected out of 5982 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 591 atoms have been selected out of 5982 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W423" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 57 atoms have been selected out of 5391 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6039(MAXA= 200000) NBOND= 4672(MAXB= 200000) -> NTHETA= 4790(MAXT= 400000) NGRP= 1512(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6039 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6039 COOR: using atom subset. COOR: translation vector =( 13.161000 -0.624000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> ! all new water 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 6039 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6039 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6039 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W424" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5391 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 18.2320 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6039(MAXA= 200000) NBOND= 4672(MAXB= 200000) -> NTHETA= 4790(MAXT= 400000) NGRP= 1512(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6039 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6039 COOR: using atom subset. COOR: translation vector =( 13.161000 18.232000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> ! all new water 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 6039 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6039 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6039 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W431" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5391 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6039(MAXA= 200000) NBOND= 4672(MAXB= 200000) -> NTHETA= 4790(MAXT= 400000) NGRP= 1512(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6039 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6039 COOR: using atom subset. COOR: translation vector =( 13.161000 18.232000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> ! all new water 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 6039 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6039 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6039 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W432" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5391 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6039(MAXA= 200000) NBOND= 4672(MAXB= 200000) -> NTHETA= 4790(MAXT= 400000) NGRP= 1512(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6039 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6039 COOR: using atom subset. COOR: translation vector =( 13.161000 18.232000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> ! all new water 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 6039 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6039 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6039 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W433" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5391 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6039(MAXA= 200000) NBOND= 4672(MAXB= 200000) -> NTHETA= 4790(MAXT= 400000) NGRP= 1512(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6039 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6039 COOR: using atom subset. COOR: translation vector =( 13.161000 18.232000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> ! all new water 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 6039 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6039 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6039 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W434" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5391 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $YTRANS set to 37.0880 (real) CNSsolve> CNSsolve> eval ($zcount=0) EVALUATE: symbol $ZCOUNT set to 0.00000 (real) CNSsolve> eval ($ztrans = $zmin - $thickness - $water_diam - $boxlength/2 ) EVALUATE: symbol $ZTRANS set to -61.8500 (real) CNSsolve> while ($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 $ZTRANS set to -42.9940 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6039(MAXA= 200000) NBOND= 4672(MAXB= 200000) -> NTHETA= 4790(MAXT= 400000) NGRP= 1512(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6039 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6039 COOR: using atom subset. COOR: translation vector =( 13.161000 37.088000 -42.994000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> ! all new water 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 6039 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6039 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6039 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W441" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5391 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -24.1380 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6039(MAXA= 200000) NBOND= 4672(MAXB= 200000) -> NTHETA= 4790(MAXT= 400000) NGRP= 1512(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6039 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6039 COOR: using atom subset. COOR: translation vector =( 13.161000 37.088000 -24.138000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> ! all new water 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 6039 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6039 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6039 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W442" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5391 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to -5.28200 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6039(MAXA= 200000) NBOND= 4672(MAXB= 200000) -> NTHETA= 4790(MAXT= 400000) NGRP= 1512(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6039 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6039 COOR: using atom subset. COOR: translation vector =( 13.161000 37.088000 -5.282000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> ! all new water 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 6039 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6039 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6039 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W443" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5391 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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 $ZTRANS set to 13.5740 (real) CNSsolve> CNSsolve> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @@$wpdb SEGMNT: sequence read from coordinate file ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 SEGMNT: 216 residues were inserted into segment " " CHAIN> end SEGMENT> end Status of internal molecular topology database: -> NATOM= 6039(MAXA= 200000) NBOND= 4672(MAXB= 200000) -> NTHETA= 4790(MAXT= 400000) NGRP= 1512(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> coor @@$wpdb ASSFIL: file /farm/software/WaterRefinement_cns/boxtyp20.pdb opened. COOR>REMARKS ***** CHARMM water box from Charlie Brooks. ******** COOR>REMARKS * This is a box of 216 3-site water molecules in the experimental COOR>REMARKS * geometry. It was constructed from an equilibrated COOR>REMARKS * configuration of TIP3P (3-site water model of Jorgenson) COOR>REMARKS * waters at 1 atm pressure and a density of 0.0334 molecules/A**-3. COOR>REMARKS * The box edgelength is 18.856 A. The minimum image periodic COOR>REMARKS * boundary energy for this configuration using the TIP3P COOR>REMARKS * potentials is -2150.6833 kcal/mol. COOR>REMARKS COOR>ATOM 1 OH2 TIP3 1 2.531 0.596 -2.477 0.000 COOR>ATOM 2 H1 TIP3 1 2.620 1.540 -2.609 0.000 CNSsolve> do (segid=W000) (segid " ") Assuming literal string "W000" SELRPN: 648 atoms have been selected out of 6039 CNSsolve> coor sele=(segid W000) translate vector = ($xtrans $ytrans $ztrans) end SELRPN: 648 atoms have been selected out of 6039 COOR: using atom subset. COOR: translation vector =( 13.161000 37.088000 13.574000 ) COOR: selected coordinates translated CNSsolve> CNSsolve> ! all new water oxygens CNSsolve> ident (store1) (segid W000 and name oh2) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> ! all new water 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 6039 CNSsolve> ! all new water oxygens close to old water oxygens CNSsolve> ident (store3) (store1 and (segid wat# and not hydro) around $water_diam) SELRPN: 0 atoms have been selected out of 6039 CNSsolve> ! all new water oxygens further than thickness away from a protein heavy atom CNSsolve> ident (store4) (store1 and not (not (resn tip3 or resn ani or hydro)) around $thickness) SELRPN: 216 atoms have been selected out of 6039 CNSsolve> delete sele= (byres (store2 or store3 or store4)) end SELRPN: 648 atoms have been selected out of 6039 MAPIC: Atom numbers being modified Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve> ! give waters unique segid name CNSsolve> eval ($segid= "W" Expression= + encode($xcount) + encode($ycount) + encode($zcount)) EVALUATE: symbol $SEGID set to "W444" (string) CNSsolve> do (segid = $segid) (segid W000) SELRPN: 0 atoms have been selected out of 5391 CNSsolve> CNSsolve> end loop wat3 CNSsolve> while ($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: 5391 atoms have been selected out of 5391 CNSsolve>show min (store1) (segid w*) SELRPN: 3534 atoms have been selected out of 5391 SHOW: minimum of selected elements = 1858.000000 CNSsolve>do (store1 = store1 - $result + 1) (segid w*) SELRPN: 3534 atoms have been selected out of 5391 CNSsolve>do (resid = encode(int(store1/3 -0.1) +1)) (segid w* and not segid wat#) SELRPN: 3534 atoms have been selected out of 5391 CNSsolve>do (segid = $water) (segid w* and not segid wat#) SELRPN: 3534 atoms have been selected out of 5391 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 $thickness)) end SELRPN: 0 atoms have been selected out of 5391 SCRATC-warning: STORe selections erased. Status of internal molecular topology database: -> NATOM= 5391(MAXA= 200000) NBOND= 4240(MAXB= 200000) -> NTHETA= 4574(MAXT= 400000) NGRP= 1296(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve>{* write out initial coordinates *} CNSsolve>! evaluate ($filename=$Filenames.fileroot+ encode($count)+ "wini.pdb") CNSsolve>! write coordinates sele= (all) output =$filename end CNSsolve> CNSsolve>set echo on message on end CNSsolve> do (segid = " ") (segid "PROT") SELRPN: 1857 atoms have been selected out of 5391 CNSsolve> CNSsolve> flags include bonds angle vdw impro cdih dihe noe elec end CNSsolve> CNSsolve> {* -- write the coordinates with water to see what's going on -- *} CNSsolve> evaluate ($waternam0 = $outwatr+encode($count)+"_waterIni.pdb") EVALUATE: symbol $WATERNAM0 set to "refinedPDB_w/resa_12_waterIni.pdb" (string) CNSsolve> write coordinates output = $waternam0 end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB_w/resa_12_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/SgR46/cns/calc24_hb/sgr4_noe.tbl opened. NOE> assign ((resid 5 and name HA )) ((resid 6 and name HN )) 2.89 1.09 0.43 reading restraint 1 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 5 and name HG2* )) ((resid 6 and name HN )) 4.11 2.31 0.62 restraint successfully read: 1 reading restraint 2 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HN )) ((resid 6 and name HB )) 3.21 1.41 0.48 restraint successfully read: 2 reading restraint 3 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 7 and name HB2 )) ((resid 8 and name HN )) 4.63 2.83 0.69 restraint successfully read: 3 reading restraint 4 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 7 and name HB1 )) ((resid 8 and name HN )) 4.63 2.83 0.69 restraint successfully read: 4 reading restraint 5 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 7 and name HN )) ((resid 8 and name HN )) 5.36 3.56 0.80 restraint successfully read: 5 reading restraint 6 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HN )) ((resid 9 and name HN )) 4.92 3.12 0.74 restraint successfully read: 6 reading restraint 7 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HA )) ((resid 9 and name HN )) 2.84 1.04 0.43 restraint successfully read: 7 reading restraint 8 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 9 and name HN )) 3.40 1.60 0.51 restraint successfully read: 8 reading restraint 9 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HN )) ((resid 9 and name HB2 )) 3.72 1.92 0.56 restraint successfully read: 9 reading restraint 10 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HN )) ((resid 9 and name HB1 )) 3.72 1.92 0.56 restraint successfully read: 10 reading restraint 11 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HA )) ((resid 10 and name HN )) 2.76 0.96 0.41 restraint successfully read: 11 reading restraint 12 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 10 and name HB2 )) 3.43 1.63 0.51 restraint successfully read: 12 reading restraint 13 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 10 and name HB1 )) 3.98 2.18 0.60 restraint successfully read: 13 reading restraint 14 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 10 and name HD* )) 3.30 1.50 0.50 restraint successfully read: 14 reading restraint 15 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 11 and name HN )) 4.60 2.80 0.69 restraint successfully read: 15 reading restraint 16 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 11 and name HN )) 2.78 0.98 0.42 restraint successfully read: 16 reading restraint 17 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB2 )) ((resid 11 and name HN )) 3.87 2.07 0.58 restraint successfully read: 17 reading restraint 18 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB1 )) ((resid 11 and name HN )) 3.73 1.93 0.56 restraint successfully read: 18 reading restraint 19 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 11 and name HN )) 4.19 2.39 0.63 restraint successfully read: 19 reading restraint 20 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 11 and name HB )) 3.38 1.58 0.51 restraint successfully read: 20 reading restraint 21 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 11 and name HG2* )) 4.13 2.33 0.62 restraint successfully read: 21 reading restraint 22 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 11 and name HG12 )) 3.59 1.79 0.54 restraint successfully read: 22 reading restraint 23 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 11 and name HD1* )) 4.26 2.46 0.64 restraint successfully read: 23 reading restraint 24 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 12 and name HN )) 4.47 2.67 0.67 restraint successfully read: 24 reading restraint 25 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HA )) ((resid 12 and name HN )) 2.71 0.91 0.41 restraint successfully read: 25 reading restraint 26 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HB )) ((resid 12 and name HN )) 3.58 1.78 0.54 restraint successfully read: 26 reading restraint 27 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG2* )) ((resid 12 and name HN )) 2.98 1.18 0.45 restraint successfully read: 27 reading restraint 28 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG11 )) ((resid 12 and name HN )) 5.18 3.38 0.78 restraint successfully read: 28 reading restraint 29 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 12 and name HN )) 4.76 2.96 0.71 restraint successfully read: 29 reading restraint 30 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HN )) ((resid 12 and name HB2 )) 3.31 1.51 0.50 restraint successfully read: 30 reading restraint 31 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HN )) ((resid 12 and name HB1 )) 3.29 1.49 0.49 restraint successfully read: 31 reading restraint 32 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HN )) ((resid 12 and name HG )) 4.67 2.87 0.70 restraint successfully read: 32 reading restraint 33 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HN )) ((resid 13 and name HN )) 4.48 2.68 0.67 restraint successfully read: 33 reading restraint 34 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HA )) ((resid 13 and name HN )) 3.16 1.36 0.47 restraint successfully read: 34 reading restraint 35 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 103 and name HB )) 5.48 3.68 0.82 restraint successfully read: 35 reading restraint 36 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HG )) ((resid 13 and name HN )) 3.73 1.93 0.56 restraint successfully read: 36 reading restraint 37 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 13 and name HN )) 3.41 1.61 0.51 restraint successfully read: 37 reading restraint 38 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 13 and name HN )) 4.37 2.57 0.66 restraint successfully read: 38 reading restraint 39 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 13 and name HB2 )) 4.01 2.21 0.60 restraint successfully read: 39 reading restraint 40 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 13 and name HG2 )) 3.96 2.16 0.59 restraint successfully read: 40 reading restraint 41 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 13 and name HG1 )) 4.18 2.38 0.63 restraint successfully read: 41 reading restraint 42 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 14 and name HN )) 5.13 3.33 0.77 restraint successfully read: 42 reading restraint 43 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HA )) ((resid 14 and name HN )) 3.52 1.72 0.53 restraint successfully read: 43 reading restraint 44 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HN )) ((resid 14 and name HB )) 4.08 2.28 0.61 restraint successfully read: 44 reading restraint 45 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HN )) ((resid 14 and name HG1* )) 4.50 2.70 0.68 restraint successfully read: 45 reading restraint 46 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HN )) ((resid 15 and name HN )) 5.33 3.53 0.80 restraint successfully read: 46 reading restraint 47 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HB )) ((resid 15 and name HN )) 4.71 2.91 0.71 restraint successfully read: 47 reading restraint 48 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 23 and name HG2* )) 4.09 2.29 0.61 restraint successfully read: 48 reading restraint 49 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 16 and name HN )) 5.36 3.56 0.80 restraint successfully read: 49 reading restraint 50 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HG )) ((resid 16 and name HN )) 4.79 2.99 0.72 restraint successfully read: 50 reading restraint 51 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HN )) ((resid 17 and name HD1* )) 4.44 2.64 0.67 restraint successfully read: 51 reading restraint 52 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HB1 )) ((resid 18 and name HN )) 4.69 2.89 0.70 restraint successfully read: 52 reading restraint 53 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HB1 )) ((resid 20 and name HD21 )) 5.74 3.94 0.86 restraint successfully read: 53 reading restraint 54 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HB2 )) ((resid 20 and name HN )) 4.68 2.88 0.70 restraint successfully read: 54 reading restraint 55 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HN )) ((resid 20 and name HB2 )) 3.46 1.66 0.52 restraint successfully read: 55 reading restraint 56 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HB1 )) ((resid 20 and name HN )) 4.00 2.20 0.60 restraint successfully read: 56 reading restraint 57 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HN )) ((resid 20 and name HN )) 6.00 4.20 0.90 restraint successfully read: 57 reading restraint 58 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HN )) ((resid 20 and name HB1 )) 4.02 2.22 0.60 restraint successfully read: 58 reading restraint 59 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HN )) ((resid 21 and name HN )) 4.64 2.84 0.70 restraint successfully read: 59 reading restraint 60 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HB1 )) ((resid 21 and name HN )) 4.48 2.68 0.67 restraint successfully read: 60 reading restraint 61 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HB2 )) ((resid 21 and name HN )) 4.30 2.50 0.65 restraint successfully read: 61 reading restraint 62 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HN )) ((resid 21 and name HG1* )) 3.73 1.93 0.56 restraint successfully read: 62 reading restraint 63 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HN )) ((resid 22 and name HN )) 5.22 3.42 0.78 restraint successfully read: 63 reading restraint 64 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HN )) ((resid 23 and name HN )) 4.82 3.02 0.72 restraint successfully read: 64 reading restraint 65 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HA )) ((resid 23 and name HN )) 3.48 1.68 0.52 restraint successfully read: 65 reading restraint 66 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 23 and name HG2* )) 3.92 2.12 0.59 restraint successfully read: 66 reading restraint 67 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 24 and name HN )) 4.56 2.76 0.68 restraint successfully read: 67 reading restraint 68 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HA )) ((resid 24 and name HN )) 3.06 1.26 0.46 restraint successfully read: 68 reading restraint 69 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HB )) ((resid 24 and name HN )) 3.70 1.90 0.56 restraint successfully read: 69 reading restraint 70 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 24 and name HN )) 3.76 1.96 0.56 restraint successfully read: 70 reading restraint 71 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG11 )) ((resid 24 and name HN )) 4.66 2.86 0.70 restraint successfully read: 71 reading restraint 72 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 24 and name HN )) 4.44 2.64 0.67 restraint successfully read: 72 reading restraint 73 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HN )) ((resid 24 and name HB* )) 3.76 1.96 0.56 restraint successfully read: 73 reading restraint 74 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HN )) ((resid 25 and name HN )) 5.59 3.79 0.84 restraint successfully read: 74 reading restraint 75 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HA )) ((resid 25 and name HN )) 3.30 1.50 0.50 restraint successfully read: 75 reading restraint 76 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HB* )) ((resid 25 and name HN )) 3.46 1.66 0.52 restraint successfully read: 76 reading restraint 77 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HN )) ((resid 25 and name HB )) 3.50 1.70 0.53 restraint successfully read: 77 reading restraint 78 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HN )) ((resid 25 and name HG2* )) 3.33 1.53 0.50 restraint successfully read: 78 reading restraint 79 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HN )) ((resid 25 and name HG1* )) 4.26 2.46 0.64 restraint successfully read: 79 reading restraint 80 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HN )) ((resid 26 and name HN )) 5.56 3.76 0.83 restraint successfully read: 80 reading restraint 81 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HA )) ((resid 26 and name HN )) 2.96 1.16 0.44 restraint successfully read: 81 reading restraint 82 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HN )) ((resid 36 and name HB1 )) 5.24 3.44 0.79 restraint successfully read: 82 reading restraint 83 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG2* )) ((resid 26 and name HN )) 3.97 2.17 0.60 restraint successfully read: 83 reading restraint 84 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 26 and name HN )) 3.09 1.29 0.46 restraint successfully read: 84 reading restraint 85 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HN )) ((resid 26 and name HB2 )) 3.50 1.70 0.53 restraint successfully read: 85 reading restraint 86 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HN )) ((resid 27 and name HN )) 4.62 2.82 0.69 restraint successfully read: 86 reading restraint 87 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 34 and name HN )) 3.75 1.95 0.56 restraint successfully read: 87 reading restraint 88 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 27 and name HN )) 2.93 1.13 0.44 restraint successfully read: 88 reading restraint 89 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HB1 )) ((resid 27 and name HN )) 3.27 1.47 0.49 restraint successfully read: 89 reading restraint 90 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 27 and name HB1 )) 3.18 1.38 0.48 restraint successfully read: 90 reading restraint 91 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 27 and name HG1 )) 3.76 1.96 0.56 restraint successfully read: 91 reading restraint 92 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 27 and name HG2 )) 3.68 1.88 0.55 restraint successfully read: 92 reading restraint 93 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB2 )) ((resid 27 and name HE21 )) 3.78 1.98 0.57 restraint successfully read: 93 reading restraint 94 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG1 )) ((resid 27 and name HE21 )) 3.27 1.47 0.49 restraint successfully read: 94 reading restraint 95 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB2 )) ((resid 27 and name HE22 )) 4.02 2.22 0.60 restraint successfully read: 95 reading restraint 96 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG1 )) ((resid 27 and name HE22 )) 3.67 1.87 0.55 restraint successfully read: 96 reading restraint 97 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 28 and name HN )) 4.63 2.83 0.69 restraint successfully read: 97 reading restraint 98 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HA )) ((resid 28 and name HN )) 2.79 0.99 0.42 restraint successfully read: 98 reading restraint 99 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB2 )) ((resid 28 and name HN )) 3.40 1.60 0.51 restraint successfully read: 99 reading restraint 100 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG1 )) ((resid 28 and name HN )) 4.32 2.52 0.65 restraint successfully read: 100 reading restraint 101 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HN )) ((resid 28 and name HB )) 2.99 1.19 0.45 restraint successfully read: 101 reading restraint 102 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HN )) ((resid 28 and name HG2* )) 3.88 2.08 0.58 restraint successfully read: 102 reading restraint 103 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HN )) ((resid 28 and name HG11 )) 3.31 1.51 0.50 restraint successfully read: 103 reading restraint 104 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HN )) ((resid 28 and name HG12 )) 3.43 1.63 0.51 restraint successfully read: 104 reading restraint 105 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HN )) ((resid 28 and name HD1* )) 3.97 2.17 0.60 restraint successfully read: 105 reading restraint 106 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 28 and name HN )) 4.59 2.79 0.69 restraint successfully read: 106 reading restraint 107 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HN )) ((resid 29 and name HN )) 4.44 2.64 0.67 restraint successfully read: 107 reading restraint 108 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HA )) ((resid 29 and name HN )) 2.46 0.66 0.37 restraint successfully read: 108 reading restraint 109 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HB )) ((resid 29 and name HN )) 4.44 2.64 0.67 restraint successfully read: 109 reading restraint 110 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 29 and name HB )) 3.05 1.25 0.46 restraint successfully read: 110 reading restraint 111 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 29 and name HG2* )) 2.69 0.89 0.40 restraint successfully read: 111 reading restraint 112 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HB2 )) ((resid 32 and name HN )) 4.18 2.38 0.63 restraint successfully read: 112 reading restraint 113 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HB1 )) ((resid 32 and name HN )) 4.18 2.38 0.63 restraint successfully read: 113 reading restraint 114 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 32 and name HN )) ((resid 32 and name HA1 )) 2.92 1.12 0.44 restraint successfully read: 114 reading restraint 115 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 32 and name HN )) ((resid 32 and name HA2 )) 2.83 1.03 0.42 restraint successfully read: 115 reading restraint 116 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 32 and name HN )) ((resid 33 and name HN )) 3.70 1.90 0.56 restraint successfully read: 116 reading restraint 117 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 32 and name HA1 )) ((resid 33 and name HN )) 2.76 0.96 0.41 restraint successfully read: 117 reading restraint 118 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 33 and name HN )) ((resid 33 and name HB )) 3.87 2.07 0.58 restraint successfully read: 118 reading restraint 119 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 33 and name HN )) ((resid 33 and name HG2* )) 3.56 1.76 0.53 restraint successfully read: 119 reading restraint 120 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 33 and name HN )) ((resid 34 and name HN )) 4.56 2.76 0.68 restraint successfully read: 120 reading restraint 121 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 33 and name HA )) ((resid 34 and name HN )) 2.73 0.93 0.41 restraint successfully read: 121 reading restraint 122 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HN )) ((resid 34 and name HB1 )) 3.87 2.07 0.58 restraint successfully read: 122 reading restraint 123 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HN )) ((resid 34 and name HB2 )) 3.31 1.51 0.50 restraint successfully read: 123 reading restraint 124 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HB1 )) ((resid 42 and name HN )) 6.00 4.20 0.90 restraint successfully read: 124 reading restraint 125 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HN )) ((resid 37 and name HN )) 3.34 1.54 0.50 restraint successfully read: 125 reading restraint 126 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HB2 )) ((resid 37 and name HN )) 3.80 2.00 0.57 restraint successfully read: 126 reading restraint 127 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HB1 )) ((resid 37 and name HN )) 3.27 1.47 0.49 restraint successfully read: 127 reading restraint 128 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HG )) ((resid 37 and name HN )) 4.19 2.39 0.63 restraint successfully read: 128 reading restraint 129 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 37 and name HN )) 4.67 2.87 0.70 restraint successfully read: 129 reading restraint 130 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HN )) ((resid 37 and name HG2* )) 3.22 1.42 0.48 restraint successfully read: 130 reading restraint 131 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HN )) ((resid 38 and name HN )) 5.44 3.64 0.82 restraint successfully read: 131 reading restraint 132 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HA )) ((resid 38 and name HN )) 3.34 1.54 0.50 restraint successfully read: 132 reading restraint 133 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 38 and name HN )) 3.90 2.10 0.59 restraint successfully read: 133 reading restraint 134 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HN )) ((resid 39 and name HD* )) 4.53 2.73 0.68 restraint successfully read: 134 reading restraint 135 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HN )) ((resid 40 and name HN )) 5.64 3.84 0.85 restraint successfully read: 135 reading restraint 136 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HA )) ((resid 40 and name HN )) 2.93 1.13 0.44 restraint successfully read: 136 reading restraint 137 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HB2 )) ((resid 40 and name HN )) 4.67 2.87 0.70 restraint successfully read: 137 reading restraint 138 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HB1 )) ((resid 40 and name HN )) 4.67 2.87 0.70 restraint successfully read: 138 reading restraint 139 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HD* )) ((resid 40 and name HN )) 4.33 2.53 0.65 restraint successfully read: 139 reading restraint 140 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HN )) ((resid 40 and name HB2 )) 3.89 2.09 0.58 restraint successfully read: 140 reading restraint 141 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HN )) ((resid 40 and name HD* )) 3.78 1.98 0.57 restraint successfully read: 141 reading restraint 142 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HN )) ((resid 41 and name HN )) 4.85 3.05 0.73 restraint successfully read: 142 reading restraint 143 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HA )) ((resid 41 and name HN )) 3.19 1.39 0.48 restraint successfully read: 143 reading restraint 144 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HB2 )) ((resid 41 and name HN )) 4.50 2.70 0.68 restraint successfully read: 144 reading restraint 145 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HB1 )) ((resid 41 and name HN )) 4.28 2.48 0.64 restraint successfully read: 145 reading restraint 146 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 41 and name HN )) 4.21 2.41 0.63 restraint successfully read: 146 reading restraint 147 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HN )) ((resid 41 and name HB2 )) 3.92 2.12 0.59 restraint successfully read: 147 reading restraint 148 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HN )) ((resid 41 and name HB1 )) 3.92 2.12 0.59 restraint successfully read: 148 reading restraint 149 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HN )) ((resid 41 and name HD* )) 3.40 1.60 0.51 restraint successfully read: 149 reading restraint 150 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HA )) ((resid 42 and name HN )) 3.42 1.62 0.51 restraint successfully read: 150 reading restraint 151 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HN )) ((resid 42 and name HB1 )) 3.92 2.12 0.59 restraint successfully read: 151 reading restraint 152 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 43 and name HG2 )) ((resid 44 and name HN )) 4.29 2.49 0.64 restraint successfully read: 152 reading restraint 153 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HN )) ((resid 44 and name HB2 )) 3.68 1.88 0.55 restraint successfully read: 153 reading restraint 154 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HN )) ((resid 44 and name HG2 )) 4.09 2.29 0.61 restraint successfully read: 154 reading restraint 155 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HN )) ((resid 44 and name HG1 )) 4.09 2.29 0.61 restraint successfully read: 155 reading restraint 156 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HN )) ((resid 45 and name HN )) 3.78 1.98 0.57 restraint successfully read: 156 reading restraint 157 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HB2 )) ((resid 45 and name HN )) 4.27 2.47 0.64 restraint successfully read: 157 reading restraint 158 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HB1 )) ((resid 45 and name HN )) 4.27 2.47 0.64 restraint successfully read: 158 reading restraint 159 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HD2 )) ((resid 45 and name HN )) 6.00 4.20 0.90 restraint successfully read: 159 reading restraint 160 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HD1 )) ((resid 45 and name HN )) 6.00 4.20 0.90 restraint successfully read: 160 reading restraint 161 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HN )) ((resid 45 and name HB* )) 3.07 1.27 0.46 restraint successfully read: 161 reading restraint 162 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HA )) ((resid 46 and name HN )) 3.27 1.47 0.49 restraint successfully read: 162 reading restraint 163 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HB* )) ((resid 46 and name HN )) 3.04 1.24 0.46 restraint successfully read: 163 reading restraint 164 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HN )) ((resid 46 and name HB2 )) 3.75 1.95 0.56 restraint successfully read: 164 reading restraint 165 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HN )) ((resid 46 and name HB1 )) 3.75 1.95 0.56 restraint successfully read: 165 reading restraint 166 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HN )) ((resid 47 and name HN )) 5.05 3.25 0.76 restraint successfully read: 166 reading restraint 167 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HA )) ((resid 47 and name HN )) 3.13 1.33 0.47 restraint successfully read: 167 reading restraint 168 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HB2 )) ((resid 47 and name HN )) 4.39 2.59 0.66 restraint successfully read: 168 reading restraint 169 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HB1 )) ((resid 47 and name HN )) 4.96 3.16 0.74 restraint successfully read: 169 reading restraint 170 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HN )) ((resid 47 and name HB* )) 3.12 1.32 0.47 restraint successfully read: 170 reading restraint 171 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 49 and name HE22 )) 4.35 2.55 0.65 restraint successfully read: 171 reading restraint 172 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HB1 )) ((resid 49 and name HE22 )) 4.98 3.18 0.75 restraint successfully read: 172 reading restraint 173 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HB2 )) ((resid 49 and name HE22 )) 3.80 2.00 0.57 restraint successfully read: 173 reading restraint 174 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HG2 )) ((resid 49 and name HE22 )) 3.80 2.00 0.57 restraint successfully read: 174 reading restraint 175 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 49 and name HE21 )) 4.43 2.63 0.66 restraint successfully read: 175 reading restraint 176 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HB1 )) ((resid 49 and name HE21 )) 4.27 2.47 0.64 restraint successfully read: 176 reading restraint 177 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HB2 )) ((resid 49 and name HE21 )) 3.31 1.51 0.50 restraint successfully read: 177 reading restraint 178 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HG2 )) ((resid 49 and name HE21 )) 3.14 1.34 0.47 restraint successfully read: 178 reading restraint 179 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HA )) ((resid 50 and name HN )) 3.96 2.16 0.59 restraint successfully read: 179 reading restraint 180 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HB2 )) ((resid 50 and name HN )) 4.11 2.31 0.62 restraint successfully read: 180 reading restraint 181 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HG1 )) ((resid 50 and name HN )) 3.70 1.90 0.56 restraint successfully read: 181 reading restraint 182 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HN )) ((resid 50 and name HB1 )) 3.75 1.95 0.56 restraint successfully read: 182 reading restraint 183 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HN )) ((resid 50 and name HB2 )) 3.78 1.98 0.57 restraint successfully read: 183 reading restraint 184 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HN )) ((resid 50 and name HG1 )) 3.26 1.46 0.49 restraint successfully read: 184 reading restraint 185 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HB1 )) ((resid 50 and name HN )) 3.25 1.45 0.49 restraint successfully read: 185 reading restraint 186 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HN )) ((resid 50 and name HE21 )) 4.73 2.93 0.71 restraint successfully read: 186 reading restraint 187 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HA )) ((resid 50 and name HE22 )) 5.96 4.16 0.89 restraint successfully read: 187 reading restraint 188 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HG1 )) ((resid 50 and name HE22 )) 4.09 2.29 0.61 restraint successfully read: 188 reading restraint 189 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HA )) ((resid 50 and name HE21 )) 4.81 3.01 0.72 restraint successfully read: 189 reading restraint 190 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HB1 )) ((resid 50 and name HE21 )) 5.46 3.66 0.82 restraint successfully read: 190 reading restraint 191 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HB2 )) ((resid 50 and name HE21 )) 4.72 2.92 0.71 restraint successfully read: 191 reading restraint 192 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HA )) ((resid 51 and name HN )) 5.24 3.44 0.79 restraint successfully read: 192 reading restraint 193 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HN )) ((resid 51 and name HN )) 3.50 1.70 0.53 restraint successfully read: 193 reading restraint 194 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HB1 )) ((resid 51 and name HN )) 4.03 2.23 0.60 restraint successfully read: 194 reading restraint 195 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HB2 )) ((resid 51 and name HN )) 4.24 2.44 0.64 restraint successfully read: 195 reading restraint 196 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HN )) ((resid 51 and name HB2 )) 3.30 1.50 0.50 restraint successfully read: 196 reading restraint 197 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HN )) ((resid 52 and name HN )) 3.40 1.60 0.51 restraint successfully read: 197 reading restraint 198 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 52 and name HN )) 3.88 2.08 0.58 restraint successfully read: 198 reading restraint 199 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HB1 )) ((resid 52 and name HN )) 3.51 1.71 0.53 restraint successfully read: 199 reading restraint 200 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HG )) ((resid 52 and name HN )) 3.51 1.71 0.53 restraint successfully read: 200 reading restraint 201 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD1* )) ((resid 52 and name HN )) 4.30 2.50 0.65 restraint successfully read: 201 reading restraint 202 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HN )) ((resid 52 and name HB2 )) 3.68 1.88 0.55 restraint successfully read: 202 reading restraint 203 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HN )) ((resid 52 and name HB1 )) 3.29 1.49 0.49 restraint successfully read: 203 reading restraint 204 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HN )) ((resid 52 and name HG2 )) 3.80 2.00 0.57 restraint successfully read: 204 reading restraint 205 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HN )) ((resid 52 and name HG1 )) 3.98 2.18 0.60 restraint successfully read: 205 reading restraint 206 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HN )) ((resid 52 and name HD1 )) 4.50 2.70 0.68 restraint successfully read: 206 reading restraint 207 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HN )) ((resid 52 and name HD2 )) 3.81 2.01 0.57 restraint successfully read: 207 reading restraint 208 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HN )) 4.02 2.22 0.60 restraint successfully read: 208 reading restraint 209 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HN )) ((resid 53 and name HN )) 4.22 2.42 0.63 restraint successfully read: 209 reading restraint 210 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 53 and name HN )) 3.97 2.17 0.60 restraint successfully read: 210 reading restraint 211 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HN )) ((resid 53 and name HN )) 3.35 1.55 0.50 restraint successfully read: 211 reading restraint 212 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB2 )) ((resid 53 and name HN )) 3.99 2.19 0.60 restraint successfully read: 212 reading restraint 213 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB1 )) ((resid 53 and name HN )) 4.00 2.20 0.60 restraint successfully read: 213 reading restraint 214 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HG2 )) ((resid 53 and name HN )) 4.92 3.12 0.74 restraint successfully read: 214 reading restraint 215 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HG1 )) ((resid 53 and name HN )) 4.74 2.94 0.71 restraint successfully read: 215 reading restraint 216 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HD2 )) ((resid 53 and name HN )) 4.79 2.99 0.72 restraint successfully read: 216 reading restraint 217 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HN )) ((resid 53 and name HB2 )) 3.20 1.40 0.48 restraint successfully read: 217 reading restraint 218 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HN )) ((resid 53 and name HB1 )) 3.20 1.40 0.48 restraint successfully read: 218 reading restraint 219 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 54 and name HN )) 3.81 2.01 0.57 restraint successfully read: 219 reading restraint 220 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HN )) ((resid 54 and name HN )) 4.27 2.47 0.64 restraint successfully read: 220 reading restraint 221 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HN )) ((resid 54 and name HN )) 3.08 1.28 0.46 restraint successfully read: 221 reading restraint 222 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HB2 )) ((resid 54 and name HN )) 4.10 2.30 0.62 restraint successfully read: 222 reading restraint 223 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HB1 )) ((resid 54 and name HN )) 4.10 2.30 0.62 restraint successfully read: 223 reading restraint 224 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 54 and name HB1 )) 3.57 1.77 0.54 restraint successfully read: 224 reading restraint 225 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 54 and name HB2 )) 2.95 1.15 0.44 restraint successfully read: 225 reading restraint 226 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 54 and name HG1 )) 4.12 2.32 0.62 restraint successfully read: 226 reading restraint 227 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 54 and name HG2 )) 3.68 1.88 0.55 restraint successfully read: 227 reading restraint 228 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 55 and name HN )) 2.97 1.17 0.45 restraint successfully read: 228 reading restraint 229 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 56 and name HN )) 4.08 2.28 0.61 restraint successfully read: 229 reading restraint 230 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HN )) ((resid 78 and name HN )) 3.20 1.40 0.48 restraint successfully read: 230 reading restraint 231 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HA )) ((resid 55 and name HN )) 4.93 3.13 0.74 restraint successfully read: 231 reading restraint 232 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HB1 )) ((resid 55 and name HN )) 3.53 1.73 0.53 restraint successfully read: 232 reading restraint 233 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HN )) ((resid 55 and name HB2 )) 3.42 1.62 0.51 restraint successfully read: 233 reading restraint 234 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HN )) ((resid 55 and name HB1 )) 3.69 1.89 0.55 restraint successfully read: 234 reading restraint 235 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HN )) ((resid 55 and name HG )) 3.21 1.41 0.48 restraint successfully read: 235 reading restraint 236 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HN )) ((resid 55 and name HD2* )) 3.46 1.66 0.52 restraint successfully read: 236 reading restraint 237 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 56 and name HN )) 5.14 3.34 0.77 restraint successfully read: 237 reading restraint 238 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HA )) ((resid 56 and name HN )) 3.83 2.03 0.57 restraint successfully read: 238 reading restraint 239 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HN )) ((resid 56 and name HN )) 3.12 1.32 0.47 restraint successfully read: 239 reading restraint 240 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB2 )) ((resid 56 and name HN )) 4.31 2.51 0.65 restraint successfully read: 240 reading restraint 241 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 56 and name HN )) 4.44 2.64 0.67 restraint successfully read: 241 reading restraint 242 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HG )) ((resid 56 and name HN )) 4.33 2.53 0.65 restraint successfully read: 242 reading restraint 243 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 56 and name HN )) 5.15 3.35 0.77 restraint successfully read: 243 reading restraint 244 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 70 and name HD1* )) 5.70 3.90 0.86 restraint successfully read: 244 reading restraint 245 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 56 and name HN )) 4.68 2.88 0.70 restraint successfully read: 245 reading restraint 246 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 56 and name HB1 )) 3.62 1.82 0.54 restraint successfully read: 246 reading restraint 247 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 56 and name HG2 )) 3.26 1.46 0.49 restraint successfully read: 247 reading restraint 248 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 56 and name HB2 )) 2.87 1.07 0.43 restraint successfully read: 248 reading restraint 249 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HA )) ((resid 57 and name HN )) 4.71 2.91 0.71 restraint successfully read: 249 reading restraint 250 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HA )) ((resid 57 and name HN )) 3.73 1.93 0.56 restraint successfully read: 250 reading restraint 251 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HN )) ((resid 57 and name HN )) 4.18 2.38 0.63 restraint successfully read: 251 reading restraint 252 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 57 and name HN )) 4.44 2.64 0.67 restraint successfully read: 252 reading restraint 253 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 57 and name HN )) 3.10 1.30 0.47 restraint successfully read: 253 reading restraint 254 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HB1 )) ((resid 57 and name HN )) 3.95 2.15 0.59 restraint successfully read: 254 reading restraint 255 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HB2 )) ((resid 57 and name HN )) 3.43 1.63 0.51 restraint successfully read: 255 reading restraint 256 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 57 and name HN )) ((resid 57 and name HB* )) 2.49 0.69 0.37 restraint successfully read: 256 reading restraint 257 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 57 and name HB* )) ((resid 58 and name HN )) 2.86 1.06 0.43 restraint successfully read: 257 reading restraint 258 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HB1 )) 3.75 1.95 0.56 restraint successfully read: 258 reading restraint 259 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HB2 )) 3.14 1.34 0.47 restraint successfully read: 259 reading restraint 260 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HG1 )) 3.25 1.45 0.49 restraint successfully read: 260 reading restraint 261 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HD2 )) 3.82 2.02 0.57 restraint successfully read: 261 reading restraint 262 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HE2 )) 5.03 3.23 0.75 restraint successfully read: 262 reading restraint 263 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HN )) ((resid 60 and name HB1 )) 3.65 1.85 0.55 restraint successfully read: 263 reading restraint 264 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HN )) ((resid 60 and name HB2 )) 3.86 2.06 0.58 restraint successfully read: 264 reading restraint 265 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HN )) ((resid 60 and name HD1 )) 3.31 1.51 0.50 restraint successfully read: 265 reading restraint 266 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HN )) ((resid 61 and name HN )) 3.16 1.36 0.47 restraint successfully read: 266 reading restraint 267 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HB1 )) ((resid 61 and name HN )) 4.59 2.79 0.69 restraint successfully read: 267 reading restraint 268 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HB2 )) ((resid 61 and name HN )) 4.60 2.80 0.69 restraint successfully read: 268 reading restraint 269 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HN )) ((resid 61 and name HB )) 2.93 1.13 0.44 restraint successfully read: 269 reading restraint 270 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB1 )) ((resid 61 and name HN )) 3.79 1.99 0.57 restraint successfully read: 270 reading restraint 271 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HN )) ((resid 61 and name HD1* )) 3.06 1.26 0.46 restraint successfully read: 271 reading restraint 272 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HN )) ((resid 62 and name HN )) 4.61 2.81 0.69 restraint successfully read: 272 reading restraint 273 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HA )) ((resid 62 and name HN )) 2.69 0.89 0.40 restraint successfully read: 273 reading restraint 274 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HB )) ((resid 62 and name HN )) 4.42 2.62 0.66 restraint successfully read: 274 reading restraint 275 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 62 and name HN )) 3.08 1.28 0.46 restraint successfully read: 275 reading restraint 276 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG11 )) ((resid 62 and name HN )) 4.01 2.21 0.60 restraint successfully read: 276 reading restraint 277 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HD1* )) ((resid 62 and name HN )) 4.14 2.34 0.62 restraint successfully read: 277 reading restraint 278 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HN )) ((resid 62 and name HB* )) 2.60 0.80 0.39 restraint successfully read: 278 reading restraint 279 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HN )) ((resid 63 and name HN )) 4.80 3.00 0.72 restraint successfully read: 279 reading restraint 280 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HA )) ((resid 63 and name HN )) 2.86 1.06 0.43 restraint successfully read: 280 reading restraint 281 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 63 and name HN )) 3.04 1.24 0.46 restraint successfully read: 281 reading restraint 282 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HN )) ((resid 63 and name HB2 )) 3.26 1.46 0.49 restraint successfully read: 282 reading restraint 283 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HN )) ((resid 63 and name HB1 )) 3.30 1.50 0.50 restraint successfully read: 283 reading restraint 284 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HN )) ((resid 64 and name HN )) 3.01 1.21 0.45 restraint successfully read: 284 reading restraint 285 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HB2 )) ((resid 64 and name HN )) 3.68 1.88 0.55 restraint successfully read: 285 reading restraint 286 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HB1 )) ((resid 64 and name HN )) 3.03 1.23 0.45 restraint successfully read: 286 reading restraint 287 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG2 )) ((resid 64 and name HN )) 3.19 1.39 0.48 restraint successfully read: 287 reading restraint 288 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HN )) ((resid 64 and name HA )) 2.80 1.00 0.42 restraint successfully read: 288 reading restraint 289 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HN )) ((resid 64 and name HB* )) 2.40 0.60 0.36 restraint successfully read: 289 reading restraint 290 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HN )) ((resid 65 and name HN )) 2.98 1.18 0.45 restraint successfully read: 290 reading restraint 291 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HN )) ((resid 66 and name HN )) 4.66 2.86 0.70 restraint successfully read: 291 reading restraint 292 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HN )) ((resid 65 and name HN )) 4.22 2.42 0.63 restraint successfully read: 292 reading restraint 293 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HB* )) ((resid 65 and name HN )) 2.99 1.19 0.45 restraint successfully read: 293 reading restraint 294 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HN )) ((resid 65 and name HB2 )) 3.60 1.80 0.54 restraint successfully read: 294 reading restraint 295 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HN )) ((resid 65 and name HB1 )) 3.60 1.80 0.54 restraint successfully read: 295 reading restraint 296 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HN )) ((resid 66 and name HN )) 2.78 0.98 0.42 restraint successfully read: 296 reading restraint 297 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HN )) ((resid 67 and name HN )) 4.08 2.28 0.61 restraint successfully read: 297 reading restraint 298 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 66 and name HN )) 3.94 2.14 0.59 restraint successfully read: 298 reading restraint 299 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HA )) ((resid 66 and name HN )) 5.01 3.21 0.75 restraint successfully read: 299 reading restraint 300 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HB2 )) ((resid 66 and name HN )) 4.01 2.21 0.60 restraint successfully read: 300 reading restraint 301 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HB1 )) ((resid 66 and name HN )) 4.01 2.21 0.60 restraint successfully read: 301 reading restraint 302 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 66 and name HB2 )) 3.65 1.85 0.55 restraint successfully read: 302 reading restraint 303 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 66 and name HB1 )) 3.25 1.45 0.49 restraint successfully read: 303 reading restraint 304 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 66 and name HG2 )) 4.26 2.46 0.64 restraint successfully read: 304 reading restraint 305 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 66 and name HG1 )) 4.26 2.46 0.64 restraint successfully read: 305 reading restraint 306 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 67 and name HN )) 3.29 1.49 0.49 restraint successfully read: 306 reading restraint 307 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HB1 )) ((resid 67 and name HN )) 3.97 2.17 0.60 restraint successfully read: 307 reading restraint 308 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HN )) ((resid 67 and name HB )) 3.04 1.24 0.46 restraint successfully read: 308 reading restraint 309 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HN )) ((resid 67 and name HG2* )) 3.76 1.96 0.56 restraint successfully read: 309 reading restraint 310 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HN )) ((resid 67 and name HG12 )) 3.04 1.24 0.46 restraint successfully read: 310 reading restraint 311 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HN )) ((resid 67 and name HD1* )) 3.52 1.72 0.53 restraint successfully read: 311 reading restraint 312 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 68 and name HN )) 4.28 2.48 0.64 restraint successfully read: 312 reading restraint 313 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HN )) ((resid 68 and name HN )) 3.21 1.41 0.48 restraint successfully read: 313 reading restraint 314 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HB )) ((resid 68 and name HN )) 3.22 1.42 0.48 restraint successfully read: 314 reading restraint 315 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HN )) ((resid 69 and name HG2* )) 3.92 2.12 0.59 restraint successfully read: 315 reading restraint 316 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HN )) ((resid 68 and name HB1 )) 2.56 0.76 0.38 restraint successfully read: 316 reading restraint 317 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HN )) ((resid 68 and name HD21 )) 4.35 2.55 0.65 restraint successfully read: 317 reading restraint 318 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HN )) ((resid 69 and name HN )) 3.06 1.26 0.46 restraint successfully read: 318 reading restraint 319 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HN )) ((resid 68 and name HD22 )) 5.61 3.81 0.84 restraint successfully read: 319 reading restraint 320 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 68 and name HD22 )) 4.95 3.15 0.74 restraint successfully read: 320 reading restraint 321 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HA )) ((resid 68 and name HD21 )) 3.98 2.18 0.60 restraint successfully read: 321 reading restraint 322 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HB1 )) ((resid 68 and name HD21 )) 2.81 1.01 0.42 restraint successfully read: 322 reading restraint 323 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HA )) ((resid 69 and name HN )) 4.43 2.63 0.66 restraint successfully read: 323 reading restraint 324 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HA )) ((resid 69 and name HN )) 4.31 2.51 0.65 restraint successfully read: 324 reading restraint 325 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HN )) ((resid 69 and name HN )) 4.75 2.95 0.71 restraint successfully read: 325 reading restraint 326 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HB1 )) ((resid 69 and name HN )) 2.98 1.18 0.45 restraint successfully read: 326 reading restraint 327 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HD22 )) ((resid 69 and name HN )) 4.80 3.00 0.72 restraint successfully read: 327 reading restraint 328 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HN )) ((resid 72 and name HE21 )) 5.43 3.63 0.81 restraint successfully read: 328 reading restraint 329 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HN )) ((resid 70 and name HN )) 4.29 2.49 0.64 restraint successfully read: 329 reading restraint 330 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HN )) ((resid 70 and name HN )) 3.13 1.33 0.47 restraint successfully read: 330 reading restraint 331 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG2* )) ((resid 70 and name HN )) 3.40 1.60 0.51 restraint successfully read: 331 reading restraint 332 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG1* )) ((resid 70 and name HN )) 4.08 2.28 0.61 restraint successfully read: 332 reading restraint 333 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HN )) ((resid 70 and name HB1 )) 3.57 1.77 0.54 restraint successfully read: 333 reading restraint 334 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HN )) ((resid 70 and name HB2 )) 2.94 1.14 0.44 restraint successfully read: 334 reading restraint 335 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HN )) ((resid 70 and name HG )) 3.14 1.34 0.47 restraint successfully read: 335 reading restraint 336 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HN )) ((resid 72 and name HN )) 4.28 2.48 0.64 restraint successfully read: 336 reading restraint 337 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HA )) ((resid 71 and name HN )) 4.48 2.68 0.67 restraint successfully read: 337 reading restraint 338 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 71 and name HN )) 3.96 2.16 0.59 restraint successfully read: 338 reading restraint 339 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HN )) ((resid 71 and name HN )) 4.25 2.45 0.64 restraint successfully read: 339 reading restraint 340 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HN )) ((resid 71 and name HN )) 3.29 1.49 0.49 restraint successfully read: 340 reading restraint 341 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HB1 )) ((resid 71 and name HN )) 4.04 2.24 0.61 restraint successfully read: 341 reading restraint 342 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HB2 )) ((resid 71 and name HN )) 3.67 1.87 0.55 restraint successfully read: 342 reading restraint 343 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HD1* )) ((resid 71 and name HN )) 4.81 3.01 0.72 restraint successfully read: 343 reading restraint 344 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HB1 )) 3.65 1.85 0.55 restraint successfully read: 344 reading restraint 345 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HB2 )) 3.12 1.32 0.47 restraint successfully read: 345 reading restraint 346 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HN )) ((resid 72 and name HN )) 3.14 1.34 0.47 restraint successfully read: 346 reading restraint 347 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HN )) ((resid 73 and name HN )) 4.19 2.39 0.63 restraint successfully read: 347 reading restraint 348 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HD22 )) 5.43 3.63 0.81 restraint successfully read: 348 reading restraint 349 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HB1 )) ((resid 71 and name HD22 )) 3.85 2.05 0.58 restraint successfully read: 349 reading restraint 350 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HB2 )) ((resid 71 and name HD22 )) 3.66 1.86 0.55 restraint successfully read: 350 reading restraint 351 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HN )) ((resid 71 and name HD21 )) 5.11 3.31 0.77 restraint successfully read: 351 reading restraint 352 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HA )) ((resid 71 and name HD21 )) 5.49 3.69 0.82 restraint successfully read: 352 reading restraint 353 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 72 and name HN )) 4.78 2.98 0.72 restraint successfully read: 353 reading restraint 354 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HA )) ((resid 72 and name HN )) 4.77 2.97 0.72 restraint successfully read: 354 reading restraint 355 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HB1 )) ((resid 72 and name HN )) 3.52 1.72 0.53 restraint successfully read: 355 reading restraint 356 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HB2 )) ((resid 72 and name HN )) 3.47 1.67 0.52 restraint successfully read: 356 reading restraint 357 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HN )) ((resid 72 and name HB1 )) 2.84 1.04 0.43 restraint successfully read: 357 reading restraint 358 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HN )) ((resid 72 and name HG2 )) 3.09 1.29 0.46 restraint successfully read: 358 reading restraint 359 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HN )) ((resid 72 and name HE21 )) 4.29 2.49 0.64 restraint successfully read: 359 reading restraint 360 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HN )) ((resid 73 and name HN )) 3.00 1.20 0.45 restraint successfully read: 360 reading restraint 361 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HN )) ((resid 74 and name HN )) 4.37 2.57 0.66 restraint successfully read: 361 reading restraint 362 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HB1 )) ((resid 72 and name HE22 )) 3.56 1.76 0.53 restraint successfully read: 362 reading restraint 363 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HG2 )) ((resid 72 and name HE22 )) 3.83 2.03 0.57 restraint successfully read: 363 reading restraint 364 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HD22 )) ((resid 72 and name HE22 )) 2.69 0.89 0.40 restraint successfully read: 364 reading restraint 365 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 72 and name HE21 )) 4.92 3.12 0.74 restraint successfully read: 365 reading restraint 366 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HB1 )) ((resid 72 and name HE21 )) 3.23 1.43 0.48 restraint successfully read: 366 reading restraint 367 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HG2 )) ((resid 72 and name HE21 )) 3.22 1.42 0.48 restraint successfully read: 367 reading restraint 368 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HA )) ((resid 73 and name HN )) 3.66 1.86 0.55 restraint successfully read: 368 reading restraint 369 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HB2 )) ((resid 73 and name HN )) 4.03 2.23 0.60 restraint successfully read: 369 reading restraint 370 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HG1 )) ((resid 73 and name HN )) 3.23 1.43 0.48 restraint successfully read: 370 reading restraint 371 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HG2 )) ((resid 73 and name HN )) 4.13 2.33 0.62 restraint successfully read: 371 reading restraint 372 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HN )) ((resid 73 and name HB* )) 2.79 0.99 0.42 restraint successfully read: 372 reading restraint 373 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HB1 )) ((resid 110 and name HN )) 3.58 1.78 0.54 restraint successfully read: 373 reading restraint 374 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HN )) ((resid 74 and name HN )) 3.17 1.37 0.48 restraint successfully read: 374 reading restraint 375 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HN )) ((resid 75 and name HN )) 5.01 3.21 0.75 restraint successfully read: 375 reading restraint 376 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HB* )) ((resid 74 and name HN )) 3.37 1.57 0.51 restraint successfully read: 376 reading restraint 377 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HN )) ((resid 74 and name HB )) 3.31 1.51 0.50 restraint successfully read: 377 reading restraint 378 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HN )) ((resid 74 and name HG2* )) 3.99 2.19 0.60 restraint successfully read: 378 reading restraint 379 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HN )) ((resid 75 and name HN )) 3.69 1.89 0.55 restraint successfully read: 379 reading restraint 380 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HN )) ((resid 77 and name HN )) 5.46 3.66 0.82 restraint successfully read: 380 reading restraint 381 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HA )) ((resid 75 and name HN )) 4.97 3.17 0.75 restraint successfully read: 381 reading restraint 382 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 75 and name HN )) 3.88 2.08 0.58 restraint successfully read: 382 reading restraint 383 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 76 and name HN )) 5.26 3.46 0.79 restraint successfully read: 383 reading restraint 384 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HA )) ((resid 76 and name HN )) 4.50 2.70 0.68 restraint successfully read: 384 reading restraint 385 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HN )) ((resid 76 and name HN )) 4.20 2.40 0.63 restraint successfully read: 385 reading restraint 386 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB2 )) ((resid 76 and name HN )) 3.98 2.18 0.60 restraint successfully read: 386 reading restraint 387 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HN )) ((resid 77 and name HN )) 3.93 2.13 0.59 restraint successfully read: 387 reading restraint 388 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HB )) ((resid 77 and name HN )) 3.68 1.88 0.55 restraint successfully read: 388 reading restraint 389 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 77 and name HN )) 3.94 2.14 0.59 restraint successfully read: 389 reading restraint 390 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HN )) ((resid 77 and name HB )) 3.51 1.71 0.53 restraint successfully read: 390 reading restraint 391 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HN )) ((resid 77 and name HG12 )) 4.00 2.20 0.60 restraint successfully read: 391 reading restraint 392 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HN )) ((resid 77 and name HG11 )) 3.77 1.97 0.57 restraint successfully read: 392 reading restraint 393 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HN )) ((resid 77 and name HD1* )) 3.74 1.94 0.56 restraint successfully read: 393 reading restraint 394 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HA )) ((resid 78 and name HN )) 5.11 3.31 0.77 restraint successfully read: 394 reading restraint 395 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 78 and name HN )) 5.63 3.83 0.84 restraint successfully read: 395 reading restraint 396 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HB )) ((resid 78 and name HN )) 4.23 2.43 0.63 restraint successfully read: 396 reading restraint 397 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HN )) ((resid 78 and name HD21 )) 4.85 3.05 0.73 restraint successfully read: 397 reading restraint 398 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HB1 )) ((resid 78 and name HD21 )) 3.54 1.74 0.53 restraint successfully read: 398 reading restraint 399 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HN )) ((resid 78 and name HD22 )) 5.07 3.27 0.76 restraint successfully read: 399 reading restraint 400 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HB1 )) ((resid 78 and name HD22 )) 3.76 1.96 0.56 restraint successfully read: 400 reading restraint 401 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HB2 )) ((resid 78 and name HD22 )) 3.69 1.89 0.55 restraint successfully read: 401 reading restraint 402 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 79 and name HN )) 3.83 2.03 0.57 restraint successfully read: 402 reading restraint 403 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HN )) ((resid 79 and name HN )) 4.72 2.92 0.71 restraint successfully read: 403 reading restraint 404 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HN )) ((resid 110 and name HN )) 5.09 3.29 0.76 restraint successfully read: 404 reading restraint 405 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HA )) ((resid 79 and name HN )) 6.00 4.20 0.90 restraint successfully read: 405 reading restraint 406 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HN )) ((resid 79 and name HN )) 3.64 1.84 0.55 restraint successfully read: 406 reading restraint 407 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HB1 )) ((resid 79 and name HN )) 4.03 2.23 0.60 restraint successfully read: 407 reading restraint 408 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HB2 )) ((resid 79 and name HN )) 3.77 1.97 0.57 restraint successfully read: 408 reading restraint 409 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HN )) ((resid 79 and name HB2 )) 3.35 1.55 0.50 restraint successfully read: 409 reading restraint 410 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HN )) ((resid 79 and name HB1 )) 3.35 1.55 0.50 restraint successfully read: 410 reading restraint 411 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HN )) ((resid 79 and name HD* )) 4.19 2.39 0.63 restraint successfully read: 411 reading restraint 412 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HN )) ((resid 80 and name HN )) 3.42 1.62 0.51 restraint successfully read: 412 reading restraint 413 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 80 and name HN )) 4.30 2.50 0.65 restraint successfully read: 413 reading restraint 414 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HA )) ((resid 80 and name HN )) 3.78 1.98 0.57 restraint successfully read: 414 reading restraint 415 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HN )) ((resid 80 and name HN )) 5.08 3.28 0.76 restraint successfully read: 415 reading restraint 416 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HN )) ((resid 82 and name HN )) 5.42 3.62 0.81 restraint successfully read: 416 reading restraint 417 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 80 and name HN )) 4.19 2.39 0.63 restraint successfully read: 417 reading restraint 418 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HN )) ((resid 80 and name HB2 )) 3.74 1.94 0.56 restraint successfully read: 418 reading restraint 419 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HN )) ((resid 80 and name HB1 )) 3.74 1.94 0.56 restraint successfully read: 419 reading restraint 420 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HN )) ((resid 80 and name HE3 )) 4.80 3.00 0.72 restraint successfully read: 420 reading restraint 421 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HN )) ((resid 94 and name HN )) 3.99 2.19 0.60 restraint successfully read: 421 reading restraint 422 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HB* )) ((resid 94 and name HN )) 3.09 1.29 0.46 restraint successfully read: 422 reading restraint 423 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HN )) ((resid 94 and name HB1 )) 3.69 1.89 0.55 restraint successfully read: 423 reading restraint 424 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HN )) ((resid 94 and name HB2 )) 3.16 1.36 0.47 restraint successfully read: 424 reading restraint 425 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HN )) ((resid 94 and name HG1 )) 3.37 1.57 0.51 restraint successfully read: 425 reading restraint 426 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HN )) ((resid 94 and name HG2 )) 3.36 1.56 0.50 restraint successfully read: 426 reading restraint 427 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HN )) ((resid 95 and name HN )) 3.32 1.52 0.50 restraint successfully read: 427 reading restraint 428 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HB2 )) ((resid 95 and name HN )) 4.04 2.24 0.61 restraint successfully read: 428 reading restraint 429 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HN )) ((resid 95 and name HB* )) 3.62 1.82 0.54 restraint successfully read: 429 reading restraint 430 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HA )) ((resid 96 and name HN )) 4.25 2.45 0.64 restraint successfully read: 430 reading restraint 431 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HN )) ((resid 96 and name HN )) 4.37 2.57 0.66 restraint successfully read: 431 reading restraint 432 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HN )) ((resid 96 and name HN )) 3.75 1.95 0.56 restraint successfully read: 432 reading restraint 433 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HB* )) ((resid 96 and name HN )) 3.67 1.87 0.55 restraint successfully read: 433 reading restraint 434 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HN )) ((resid 96 and name HB1 )) 3.73 1.93 0.56 restraint successfully read: 434 reading restraint 435 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HN )) ((resid 96 and name HB2 )) 3.59 1.79 0.54 restraint successfully read: 435 reading restraint 436 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HN )) ((resid 96 and name HG2 )) 4.16 2.36 0.62 restraint successfully read: 436 reading restraint 437 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HN )) ((resid 96 and name HG1 )) 4.16 2.36 0.62 restraint successfully read: 437 reading restraint 438 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HN )) ((resid 97 and name HN )) 3.80 2.00 0.57 restraint successfully read: 438 reading restraint 439 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HB1 )) ((resid 97 and name HN )) 4.85 3.05 0.73 restraint successfully read: 439 reading restraint 440 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HB2 )) ((resid 97 and name HN )) 4.39 2.59 0.66 restraint successfully read: 440 reading restraint 441 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HG2 )) ((resid 97 and name HN )) 5.37 3.57 0.81 restraint successfully read: 441 reading restraint 442 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HG1 )) ((resid 97 and name HN )) 5.37 3.57 0.81 restraint successfully read: 442 reading restraint 443 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 97 and name HN )) ((resid 98 and name HN )) 3.43 1.63 0.51 restraint successfully read: 443 reading restraint 444 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HN )) ((resid 98 and name HB2 )) 3.24 1.44 0.49 restraint successfully read: 444 reading restraint 445 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HN )) ((resid 98 and name HB1 )) 3.24 1.44 0.49 restraint successfully read: 445 reading restraint 446 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HN )) ((resid 98 and name HG2 )) 5.35 3.55 0.80 restraint successfully read: 446 reading restraint 447 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 100 and name HA )) ((resid 101 and name HN )) 3.57 1.77 0.54 restraint successfully read: 447 reading restraint 448 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 100 and name HG2 )) ((resid 101 and name HN )) 2.97 1.17 0.45 restraint successfully read: 448 reading restraint 449 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 100 and name HD1 )) ((resid 101 and name HN )) 4.05 2.25 0.61 restraint successfully read: 449 reading restraint 450 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 100 and name HD2 )) ((resid 101 and name HN )) 3.58 1.78 0.54 restraint successfully read: 450 reading restraint 451 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HN )) ((resid 101 and name HB1 )) 3.73 1.93 0.56 restraint successfully read: 451 reading restraint 452 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HN )) ((resid 101 and name HB2 )) 2.65 0.85 0.40 restraint successfully read: 452 reading restraint 453 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HN )) ((resid 101 and name HG1 )) 2.73 0.93 0.41 restraint successfully read: 453 reading restraint 454 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HN )) ((resid 102 and name HN )) 2.82 1.02 0.42 restraint successfully read: 454 reading restraint 455 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HG1 )) ((resid 102 and name HN )) 4.80 3.00 0.72 restraint successfully read: 455 reading restraint 456 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HN )) ((resid 102 and name HB )) 3.67 1.87 0.55 restraint successfully read: 456 reading restraint 457 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG2* )) ((resid 103 and name HN )) 4.22 2.42 0.63 restraint successfully read: 457 reading restraint 458 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HN )) ((resid 103 and name HG1* )) 4.76 2.96 0.71 restraint successfully read: 458 reading restraint 459 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 104 and name HB1 )) ((resid 105 and name HN )) 4.59 2.79 0.69 restraint successfully read: 459 reading restraint 460 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HD1* )) 4.84 3.04 0.73 restraint successfully read: 460 reading restraint 461 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HA )) ((resid 110 and name HN )) 3.22 1.42 0.48 restraint successfully read: 461 reading restraint 462 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HB2 )) ((resid 110 and name HN )) 3.58 1.78 0.54 restraint successfully read: 462 reading restraint 463 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HN )) ((resid 90 and name HG2* )) 4.46 2.66 0.67 restraint successfully read: 463 reading restraint 464 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HD1* )) ((resid 110 and name HN )) 4.69 2.89 0.70 restraint successfully read: 464 reading restraint 465 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 110 and name HN )) ((resid 110 and name HB1 )) 3.68 1.88 0.55 restraint successfully read: 465 reading restraint 466 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 110 and name HN )) ((resid 110 and name HG2 )) 4.21 2.41 0.63 restraint successfully read: 466 reading restraint 467 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 110 and name HN )) ((resid 111 and name HN )) 5.06 3.26 0.76 restraint successfully read: 467 reading restraint 468 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HG )) ((resid 84 and name HN )) 4.85 3.05 0.73 restraint successfully read: 468 reading restraint 469 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HG1 )) 5.26 3.46 0.79 restraint successfully read: 469 reading restraint 470 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 84 and name HN )) 4.66 2.86 0.70 restraint successfully read: 470 reading restraint 471 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD1* )) ((resid 84 and name HN )) 5.18 3.38 0.78 restraint successfully read: 471 reading restraint 472 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HB2 )) 3.82 2.02 0.57 restraint successfully read: 472 reading restraint 473 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HN )) ((resid 51 and name HB1 )) 3.41 1.61 0.51 restraint successfully read: 473 reading restraint 474 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HB1 )) 3.82 2.02 0.57 restraint successfully read: 474 reading restraint 475 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HB2 )) ((resid 84 and name HN )) 4.68 2.88 0.70 restraint successfully read: 475 reading restraint 476 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HG2 )) 5.26 3.46 0.79 restraint successfully read: 476 reading restraint 477 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HN )) ((resid 85 and name HN )) 3.61 1.81 0.54 restraint successfully read: 477 reading restraint 478 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HB2 )) ((resid 85 and name HN )) 4.50 2.70 0.68 restraint successfully read: 478 reading restraint 479 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HB1 )) ((resid 85 and name HN )) 4.50 2.70 0.68 restraint successfully read: 479 reading restraint 480 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HN )) ((resid 85 and name HB1 )) 4.00 2.20 0.60 restraint successfully read: 480 reading restraint 481 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HN )) ((resid 86 and name HN )) 3.72 1.92 0.56 restraint successfully read: 481 reading restraint 482 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HB2 )) ((resid 86 and name HN )) 4.28 2.48 0.64 restraint successfully read: 482 reading restraint 483 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HB1 )) ((resid 86 and name HN )) 4.28 2.48 0.64 restraint successfully read: 483 reading restraint 484 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HN )) ((resid 86 and name HB2 )) 3.88 2.08 0.58 restraint successfully read: 484 reading restraint 485 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HN )) ((resid 86 and name HB1 )) 3.88 2.08 0.58 restraint successfully read: 485 reading restraint 486 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HN )) ((resid 86 and name HG1 )) 3.42 1.62 0.51 restraint successfully read: 486 reading restraint 487 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HN )) ((resid 86 and name HE21 )) 5.03 3.23 0.75 restraint successfully read: 487 reading restraint 488 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HG1 )) ((resid 86 and name HE22 )) 3.65 1.85 0.55 restraint successfully read: 488 reading restraint 489 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HA )) ((resid 86 and name HE21 )) 4.91 3.11 0.74 restraint successfully read: 489 reading restraint 490 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HG1 )) ((resid 86 and name HE21 )) 3.23 1.43 0.48 restraint successfully read: 490 reading restraint 491 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HN )) ((resid 87 and name HN )) 3.15 1.35 0.47 restraint successfully read: 491 reading restraint 492 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB1 )) ((resid 87 and name HN )) 4.34 2.54 0.65 restraint successfully read: 492 reading restraint 493 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB2 )) ((resid 87 and name HN )) 4.34 2.54 0.65 restraint successfully read: 493 reading restraint 494 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HN )) ((resid 87 and name HA )) 2.67 0.87 0.40 restraint successfully read: 494 reading restraint 495 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HN )) ((resid 87 and name HB2 )) 4.07 2.27 0.61 restraint successfully read: 495 reading restraint 496 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HN )) ((resid 87 and name HD22 )) 4.94 3.14 0.74 restraint successfully read: 496 reading restraint 497 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HA )) ((resid 87 and name HD22 )) 4.51 2.71 0.68 restraint successfully read: 497 reading restraint 498 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HN )) ((resid 87 and name HD21 )) 4.95 3.15 0.74 restraint successfully read: 498 reading restraint 499 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HB1 )) ((resid 87 and name HD21 )) 3.40 1.60 0.51 restraint successfully read: 499 reading restraint 500 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HN )) ((resid 88 and name HN )) 2.76 0.96 0.41 restraint successfully read: 500 reading restraint 501 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HN )) ((resid 88 and name HB1 )) 3.72 1.92 0.56 restraint successfully read: 501 reading restraint 502 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HN )) ((resid 88 and name HG2 )) 4.09 2.29 0.61 restraint successfully read: 502 reading restraint 503 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HN )) ((resid 88 and name HG1 )) 4.09 2.29 0.61 restraint successfully read: 503 reading restraint 504 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HN )) ((resid 89 and name HN )) 4.64 2.84 0.70 restraint successfully read: 504 reading restraint 505 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB1 )) ((resid 89 and name HN )) 4.50 2.70 0.68 restraint successfully read: 505 reading restraint 506 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB2 )) ((resid 89 and name HN )) 4.02 2.22 0.60 restraint successfully read: 506 reading restraint 507 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HG2 )) ((resid 89 and name HN )) 5.18 3.38 0.78 restraint successfully read: 507 reading restraint 508 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HG1 )) ((resid 89 and name HN )) 5.18 3.38 0.78 restraint successfully read: 508 reading restraint 509 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HA )) ((resid 89 and name HN )) 3.43 1.63 0.51 restraint successfully read: 509 reading restraint 510 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HN )) ((resid 90 and name HN )) 5.51 3.71 0.83 restraint successfully read: 510 reading restraint 511 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 11 and name HG12 )) 4.40 2.60 0.66 restraint successfully read: 511 reading restraint 512 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 27 and name HA )) 3.71 1.91 0.56 restraint successfully read: 512 reading restraint 513 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HN )) ((resid 80 and name HZ2 )) 3.67 1.87 0.55 restraint successfully read: 513 reading restraint 514 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HB2 )) ((resid 20 and name HN )) 4.00 2.20 0.60 restraint successfully read: 514 reading restraint 515 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 20 and name HN )) 4.25 2.45 0.64 restraint successfully read: 515 reading restraint 516 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 27 and name HE21 )) 4.01 2.21 0.60 restraint successfully read: 516 reading restraint 517 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE21 )) ((resid 29 and name HG2* )) 3.55 1.75 0.53 restraint successfully read: 517 reading restraint 518 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 28 and name HN )) 3.46 1.66 0.52 restraint successfully read: 518 reading restraint 519 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 33 and name HA )) 3.04 1.24 0.46 restraint successfully read: 519 reading restraint 520 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 30 and name HA2 )) ((resid 32 and name HN )) 4.60 2.80 0.69 restraint successfully read: 520 reading restraint 521 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 30 and name HA1 )) ((resid 32 and name HN )) 4.89 3.09 0.73 restraint successfully read: 521 reading restraint 522 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG1* )) ((resid 32 and name HN )) 3.57 1.77 0.54 restraint successfully read: 522 reading restraint 523 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG2* )) ((resid 33 and name HN )) 4.44 2.64 0.67 restraint successfully read: 523 reading restraint 524 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG2* )) ((resid 34 and name HN )) 3.43 1.63 0.51 restraint successfully read: 524 reading restraint 525 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HB1 )) ((resid 34 and name HN )) 3.86 2.06 0.58 restraint successfully read: 525 reading restraint 526 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HA )) ((resid 34 and name HN )) 3.92 2.12 0.59 restraint successfully read: 526 reading restraint 527 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 35 and name HB1 )) ((resid 37 and name HN )) 5.53 3.73 0.83 restraint successfully read: 527 reading restraint 528 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HN )) ((resid 37 and name HN )) 3.98 2.18 0.60 restraint successfully read: 528 reading restraint 529 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 35 and name HA )) ((resid 37 and name HN )) 4.12 2.32 0.62 restraint successfully read: 529 reading restraint 530 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HN )) ((resid 40 and name HE* )) 5.18 3.38 0.78 restraint successfully read: 530 reading restraint 531 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HN )) ((resid 40 and name HZ )) 5.36 3.56 0.80 restraint successfully read: 531 reading restraint 532 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HB* )) ((resid 40 and name HN )) 4.43 2.63 0.66 restraint successfully read: 532 reading restraint 533 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 40 and name HN )) 3.89 2.09 0.58 restraint successfully read: 533 reading restraint 534 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HA )) ((resid 45 and name HN )) 3.94 2.14 0.59 restraint successfully read: 534 reading restraint 535 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE22 )) ((resid 52 and name HD1 )) 3.52 1.72 0.53 restraint successfully read: 535 reading restraint 536 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE21 )) ((resid 52 and name HD1 )) 3.84 2.04 0.58 restraint successfully read: 536 reading restraint 537 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HN )) ((resid 50 and name HN )) 3.65 1.85 0.55 restraint successfully read: 537 reading restraint 538 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HN )) ((resid 70 and name HD2* )) 3.51 1.71 0.53 restraint successfully read: 538 reading restraint 539 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 64 and name HN )) 3.40 1.60 0.51 restraint successfully read: 539 reading restraint 540 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HN )) ((resid 67 and name HB )) 4.97 3.17 0.75 restraint successfully read: 540 reading restraint 541 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 65 and name HN )) 2.80 1.00 0.42 restraint successfully read: 541 reading restraint 542 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB1 )) ((resid 60 and name HN )) 3.66 1.86 0.55 restraint successfully read: 542 reading restraint 543 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 66 and name HN )) 3.43 1.63 0.51 restraint successfully read: 543 reading restraint 544 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HD21 )) ((resid 69 and name HG1* )) 4.71 2.91 0.71 restraint successfully read: 544 reading restraint 545 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 73 and name HN )) 3.76 1.96 0.56 restraint successfully read: 545 reading restraint 546 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 73 and name HN )) 3.41 1.61 0.51 restraint successfully read: 546 reading restraint 547 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HN )) ((resid 102 and name HG2* )) 3.56 1.76 0.53 restraint successfully read: 547 reading restraint 548 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 40 and name HN )) 3.62 1.82 0.54 restraint successfully read: 548 reading restraint 549 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 104 and name HN )) ((resid 104 and name HB2 )) 4.18 2.38 0.63 restraint successfully read: 549 reading restraint 550 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HN )) ((resid 48 and name HB1 )) 4.19 2.39 0.63 restraint successfully read: 550 reading restraint 551 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 69 and name HG1* )) 4.86 3.06 0.73 restraint successfully read: 551 reading restraint 552 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 28 and name HB )) 4.64 2.84 0.70 restraint successfully read: 552 reading restraint 553 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 11 and name HA )) 4.91 3.11 0.74 restraint successfully read: 553 reading restraint 554 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 10 and name HE* )) 4.87 3.07 0.73 restraint successfully read: 554 reading restraint 555 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 28 and name HN )) 4.56 2.76 0.68 restraint successfully read: 555 reading restraint 556 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 26 and name HB2 )) 5.32 3.52 0.80 restraint successfully read: 556 reading restraint 557 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 26 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 557 reading restraint 558 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 25 and name HG1* )) 3.29 1.49 0.49 restraint successfully read: 558 reading restraint 559 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 24 and name HB* )) 4.56 2.76 0.68 restraint successfully read: 559 reading restraint 560 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 25 and name HG1* )) 5.26 3.46 0.79 restraint successfully read: 560 reading restraint 561 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 22 and name HN )) 4.62 2.82 0.69 restraint successfully read: 561 reading restraint 562 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 23 and name HA )) 4.92 3.12 0.74 restraint successfully read: 562 reading restraint 563 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HN )) ((resid 80 and name HE1 )) 4.85 3.05 0.73 restraint successfully read: 563 reading restraint 564 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HN )) ((resid 42 and name HN )) 5.25 3.45 0.79 restraint successfully read: 564 reading restraint 565 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 41 and name HA )) 4.89 3.09 0.73 restraint successfully read: 565 reading restraint 566 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 24 and name HN )) 4.37 2.57 0.66 restraint successfully read: 566 reading restraint 567 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG2 )) ((resid 24 and name HN )) 6.00 4.20 0.90 restraint successfully read: 567 reading restraint 568 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG1 )) ((resid 24 and name HN )) 6.00 4.20 0.90 restraint successfully read: 568 reading restraint 569 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB1 )) ((resid 24 and name HN )) 5.41 3.61 0.81 restraint successfully read: 569 reading restraint 570 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HN )) ((resid 37 and name HG1 )) 4.22 2.42 0.63 restraint successfully read: 570 reading restraint 571 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HN )) ((resid 39 and name HE* )) 5.41 3.61 0.81 restraint successfully read: 571 reading restraint 572 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HA )) ((resid 24 and name HN )) 6.00 4.20 0.90 restraint successfully read: 572 reading restraint 573 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 26 and name HN )) 4.86 3.06 0.73 restraint successfully read: 573 reading restraint 574 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 33 and name HB )) 5.44 3.64 0.82 restraint successfully read: 574 reading restraint 575 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG1 )) ((resid 26 and name HN )) 4.33 2.53 0.65 restraint successfully read: 575 reading restraint 576 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG11 )) ((resid 26 and name HN )) 4.38 2.58 0.66 restraint successfully read: 576 reading restraint 577 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 36 and name HB2 )) 4.46 2.66 0.67 restraint successfully read: 577 reading restraint 578 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 27 and name HN )) 4.63 2.83 0.69 restraint successfully read: 578 reading restraint 579 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 36 and name HD2* )) 4.53 2.73 0.68 restraint successfully read: 579 reading restraint 580 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HN )) ((resid 34 and name HN )) 5.42 3.62 0.81 restraint successfully read: 580 reading restraint 581 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 28 and name HN )) 4.87 3.07 0.73 restraint successfully read: 581 reading restraint 582 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HA )) ((resid 28 and name HN )) 4.62 2.82 0.69 restraint successfully read: 582 reading restraint 583 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 33 and name HB )) 4.95 3.15 0.74 restraint successfully read: 583 reading restraint 584 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 32 and name HA2 )) 5.04 3.24 0.76 restraint successfully read: 584 reading restraint 585 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 32 and name HA1 )) 5.08 3.28 0.76 restraint successfully read: 585 reading restraint 586 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 34 and name HN )) 3.90 2.10 0.59 restraint successfully read: 586 reading restraint 587 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 32 and name HN )) ((resid 33 and name HG2* )) 5.25 3.45 0.79 restraint successfully read: 587 reading restraint 588 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HB )) ((resid 32 and name HN )) 4.69 2.89 0.70 restraint successfully read: 588 reading restraint 589 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG2 )) ((resid 34 and name HN )) 4.60 2.80 0.69 restraint successfully read: 589 reading restraint 590 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HB )) ((resid 34 and name HN )) 5.16 3.36 0.77 restraint successfully read: 590 reading restraint 591 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 37 and name HN )) 3.82 2.02 0.57 restraint successfully read: 591 reading restraint 592 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HB* )) ((resid 37 and name HN )) 4.88 3.08 0.73 restraint successfully read: 592 reading restraint 593 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 40 and name HN )) 5.61 3.81 0.84 restraint successfully read: 593 reading restraint 594 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 40 and name HN )) 5.96 4.16 0.89 restraint successfully read: 594 reading restraint 595 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HN )) ((resid 47 and name HB* )) 4.52 2.72 0.68 restraint successfully read: 595 reading restraint 596 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG11 )) ((resid 40 and name HN )) 4.61 2.81 0.69 restraint successfully read: 596 reading restraint 597 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HA )) ((resid 40 and name HN )) 4.66 2.86 0.70 restraint successfully read: 597 reading restraint 598 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HN )) ((resid 45 and name HB* )) 3.93 2.13 0.59 restraint successfully read: 598 reading restraint 599 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 42 and name HN )) 4.61 2.81 0.69 restraint successfully read: 599 reading restraint 600 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 42 and name HN )) 4.60 2.80 0.69 restraint successfully read: 600 reading restraint 601 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HN )) ((resid 36 and name HB2 )) 4.13 2.33 0.62 restraint successfully read: 601 reading restraint 602 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HA )) ((resid 44 and name HN )) 4.22 2.42 0.63 restraint successfully read: 602 reading restraint 603 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HN )) ((resid 45 and name HN )) 5.82 4.02 0.87 restraint successfully read: 603 reading restraint 604 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HE3 )) ((resid 47 and name HN )) 4.33 2.53 0.65 restraint successfully read: 604 reading restraint 605 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HN )) ((resid 50 and name HE21 )) 4.86 3.06 0.73 restraint successfully read: 605 reading restraint 606 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 43 and name HA )) ((resid 45 and name HN )) 4.77 2.97 0.72 restraint successfully read: 606 reading restraint 607 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HB2 )) ((resid 45 and name HN )) 5.15 3.35 0.77 restraint successfully read: 607 reading restraint 608 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HN )) ((resid 48 and name HN )) 4.44 2.64 0.67 restraint successfully read: 608 reading restraint 609 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HA )) ((resid 47 and name HN )) 5.37 3.57 0.81 restraint successfully read: 609 reading restraint 610 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 71 and name HN )) 4.68 2.88 0.70 restraint successfully read: 610 reading restraint 611 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 74 and name HN )) 3.83 2.03 0.57 restraint successfully read: 611 reading restraint 612 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 70 and name HN )) 5.34 3.54 0.80 restraint successfully read: 612 reading restraint 613 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 71 and name HA )) 5.03 3.23 0.75 restraint successfully read: 613 reading restraint 614 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 74 and name HB )) 4.52 2.72 0.68 restraint successfully read: 614 reading restraint 615 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 70 and name HA )) 3.59 1.79 0.54 restraint successfully read: 615 reading restraint 616 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 48 and name HE1 )) 5.18 3.38 0.78 restraint successfully read: 616 reading restraint 617 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 70 and name HB2 )) 4.16 2.36 0.62 restraint successfully read: 617 reading restraint 618 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 70 and name HB1 )) 3.55 1.75 0.53 restraint successfully read: 618 reading restraint 619 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 73 and name HB* )) 4.03 2.23 0.60 restraint successfully read: 619 reading restraint 620 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 52 and name HB1 )) 5.35 3.55 0.80 restraint successfully read: 620 reading restraint 621 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 70 and name HG )) 5.62 3.82 0.84 restraint successfully read: 621 reading restraint 622 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 74 and name HG2* )) 4.53 2.73 0.68 restraint successfully read: 622 reading restraint 623 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 48 and name HE1 )) 6.00 4.20 0.90 restraint successfully read: 623 reading restraint 624 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 69 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 624 reading restraint 625 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 70 and name HD1* )) 4.08 2.28 0.61 restraint successfully read: 625 reading restraint 626 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 70 and name HD2* )) 3.53 1.73 0.53 restraint successfully read: 626 reading restraint 627 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE3 )) ((resid 49 and name HN )) 4.15 2.35 0.62 restraint successfully read: 627 reading restraint 628 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HN )) ((resid 49 and name HN )) 4.41 2.61 0.66 restraint successfully read: 628 reading restraint 629 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE22 )) ((resid 53 and name HN )) 5.40 3.60 0.81 restraint successfully read: 629 reading restraint 630 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HB2 )) ((resid 49 and name HN )) 4.95 3.15 0.74 restraint successfully read: 630 reading restraint 631 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HN )) ((resid 49 and name HB2 )) 3.79 1.99 0.57 restraint successfully read: 631 reading restraint 632 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE22 )) ((resid 52 and name HD2 )) 4.21 2.41 0.63 restraint successfully read: 632 reading restraint 633 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE21 )) ((resid 52 and name HD2 )) 4.45 2.65 0.67 restraint successfully read: 633 reading restraint 634 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE22 )) ((resid 52 and name HG1 )) 6.00 4.20 0.90 restraint successfully read: 634 reading restraint 635 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE22 )) ((resid 52 and name HB1 )) 5.79 3.99 0.87 restraint successfully read: 635 reading restraint 636 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE21 )) ((resid 52 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 636 reading restraint 637 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HN )) ((resid 50 and name HN )) 5.23 3.43 0.78 restraint successfully read: 637 reading restraint 638 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HN )) ((resid 53 and name HN )) 5.82 4.02 0.87 restraint successfully read: 638 reading restraint 639 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 50 and name HN )) 5.54 3.74 0.83 restraint successfully read: 639 reading restraint 640 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 50 and name HE22 )) 4.32 2.52 0.65 restraint successfully read: 640 reading restraint 641 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 50 and name HE21 )) 4.64 2.84 0.70 restraint successfully read: 641 reading restraint 642 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HB* )) ((resid 50 and name HE22 )) 3.42 1.62 0.51 restraint successfully read: 642 reading restraint 643 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HB* )) ((resid 50 and name HE21 )) 3.53 1.73 0.53 restraint successfully read: 643 reading restraint 644 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HB* )) ((resid 50 and name HN )) 5.15 3.35 0.77 restraint successfully read: 644 reading restraint 645 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HN )) ((resid 51 and name HB1 )) 5.57 3.77 0.84 restraint successfully read: 645 reading restraint 646 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HN )) ((resid 52 and name HG2 )) 5.38 3.58 0.81 restraint successfully read: 646 reading restraint 647 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 51 and name HN )) 4.63 2.83 0.69 restraint successfully read: 647 reading restraint 648 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 52 and name HN )) 4.38 2.58 0.66 restraint successfully read: 648 reading restraint 649 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE21 )) ((resid 53 and name HN )) 5.91 4.11 0.89 restraint successfully read: 649 reading restraint 650 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HN )) ((resid 56 and name HB2 )) 4.91 3.11 0.74 restraint successfully read: 650 reading restraint 651 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 57 and name HN )) 5.04 3.24 0.76 restraint successfully read: 651 reading restraint 652 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 55 and name HG )) 4.57 2.77 0.69 restraint successfully read: 652 reading restraint 653 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB2 )) ((resid 54 and name HN )) 5.96 4.16 0.89 restraint successfully read: 653 reading restraint 654 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 55 and name HD1* )) 6.00 4.20 0.90 restraint successfully read: 654 reading restraint 655 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD1* )) ((resid 55 and name HN )) 3.97 2.17 0.60 restraint successfully read: 655 reading restraint 656 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 57 and name HB* )) 4.35 2.55 0.65 restraint successfully read: 656 reading restraint 657 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB2 )) ((resid 57 and name HN )) 5.22 3.42 0.78 restraint successfully read: 657 reading restraint 658 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 57 and name HN )) ((resid 58 and name HB2 )) 5.57 3.77 0.84 restraint successfully read: 658 reading restraint 659 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 57 and name HN )) ((resid 58 and name HG1 )) 4.69 2.89 0.70 restraint successfully read: 659 reading restraint 660 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 57 and name HN )) 5.51 3.71 0.83 restraint successfully read: 660 reading restraint 661 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 61 and name HD1* )) 4.37 2.57 0.66 restraint successfully read: 661 reading restraint 662 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HA )) ((resid 58 and name HN )) 4.30 2.50 0.65 restraint successfully read: 662 reading restraint 663 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 58 and name HN )) 4.12 2.32 0.62 restraint successfully read: 663 reading restraint 664 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 58 and name HN )) 4.37 2.57 0.66 restraint successfully read: 664 reading restraint 665 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 60 and name HE1 )) 6.00 4.20 0.90 restraint successfully read: 665 reading restraint 666 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HE1 )) ((resid 61 and name HN )) 6.00 4.20 0.90 restraint successfully read: 666 reading restraint 667 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HN )) ((resid 60 and name HE1 )) 4.54 2.74 0.68 restraint successfully read: 667 reading restraint 668 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HA )) ((resid 60 and name HE1 )) 4.44 2.64 0.67 restraint successfully read: 668 reading restraint 669 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HB1 )) ((resid 60 and name HE1 )) 4.84 3.04 0.73 restraint successfully read: 669 reading restraint 670 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HD1 )) ((resid 60 and name HE1 )) 3.91 2.11 0.59 restraint successfully read: 670 reading restraint 671 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG2 )) ((resid 60 and name HE1 )) 4.04 2.24 0.61 restraint successfully read: 671 reading restraint 672 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HD2 )) ((resid 60 and name HE1 )) 4.46 2.66 0.67 restraint successfully read: 672 reading restraint 673 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG1 )) ((resid 60 and name HE1 )) 4.48 2.68 0.67 restraint successfully read: 673 reading restraint 674 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 60 and name HE1 )) 3.86 2.06 0.58 restraint successfully read: 674 reading restraint 675 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD2* )) ((resid 60 and name HE1 )) 5.24 3.44 0.79 restraint successfully read: 675 reading restraint 676 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB1 )) ((resid 60 and name HE1 )) 4.12 2.32 0.62 restraint successfully read: 676 reading restraint 677 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HE1 )) ((resid 61 and name HD1* )) 3.85 2.05 0.58 restraint successfully read: 677 reading restraint 678 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB2 )) ((resid 61 and name HN )) 3.98 2.18 0.60 restraint successfully read: 678 reading restraint 679 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HZ )) ((resid 62 and name HN )) 4.62 2.82 0.69 restraint successfully read: 679 reading restraint 680 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 62 and name HN )) 5.08 3.28 0.76 restraint successfully read: 680 reading restraint 681 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HN )) ((resid 65 and name HB1 )) 4.90 3.10 0.74 restraint successfully read: 681 reading restraint 682 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HN )) ((resid 65 and name HB2 )) 4.90 3.10 0.74 restraint successfully read: 682 reading restraint 683 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HN )) ((resid 64 and name HB* )) 4.64 2.84 0.70 restraint successfully read: 683 reading restraint 684 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HA )) ((resid 64 and name HN )) 5.01 3.21 0.75 restraint successfully read: 684 reading restraint 685 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HN )) ((resid 65 and name HN )) 4.45 2.65 0.67 restraint successfully read: 685 reading restraint 686 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 66 and name HN )) 4.53 2.73 0.68 restraint successfully read: 686 reading restraint 687 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 69 and name HG2* )) 4.61 2.81 0.69 restraint successfully read: 687 reading restraint 688 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 69 and name HG1* )) 5.11 3.31 0.77 restraint successfully read: 688 reading restraint 689 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HB* )) ((resid 66 and name HN )) 4.95 3.15 0.74 restraint successfully read: 689 reading restraint 690 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HN )) ((resid 70 and name HN )) 5.30 3.50 0.80 restraint successfully read: 690 reading restraint 691 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HN )) ((resid 67 and name HN )) 4.95 3.15 0.74 restraint successfully read: 691 reading restraint 692 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HN )) ((resid 46 and name HN )) 4.92 3.12 0.74 restraint successfully read: 692 reading restraint 693 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HN )) ((resid 70 and name HD1* )) 4.38 2.58 0.66 restraint successfully read: 693 reading restraint 694 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HB* )) ((resid 68 and name HN )) 4.45 2.65 0.67 restraint successfully read: 694 reading restraint 695 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HD22 )) ((resid 72 and name HG2 )) 5.58 3.78 0.84 restraint successfully read: 695 reading restraint 696 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HD22 )) ((resid 69 and name HG2* )) 5.60 3.80 0.84 restraint successfully read: 696 reading restraint 697 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HD21 )) ((resid 69 and name HG2* )) 4.64 2.84 0.70 restraint successfully read: 697 reading restraint 698 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HB* )) ((resid 68 and name HD21 )) 6.00 4.20 0.90 restraint successfully read: 698 reading restraint 699 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HD21 )) ((resid 69 and name HN )) 4.66 2.86 0.70 restraint successfully read: 699 reading restraint 700 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HD21 )) ((resid 72 and name HE22 )) 4.00 2.20 0.60 restraint successfully read: 700 reading restraint 701 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HN )) ((resid 71 and name HB2 )) 5.13 3.33 0.77 restraint successfully read: 701 reading restraint 702 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 71 and name HD22 )) 4.27 2.47 0.64 restraint successfully read: 702 reading restraint 703 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 71 and name HD21 )) 4.24 2.44 0.64 restraint successfully read: 703 reading restraint 704 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HN )) ((resid 72 and name HG2 )) 5.00 3.20 0.75 restraint successfully read: 704 reading restraint 705 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 71 and name HN )) 4.22 2.42 0.63 restraint successfully read: 705 reading restraint 706 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG2* )) ((resid 72 and name HN )) 5.49 3.69 0.82 restraint successfully read: 706 reading restraint 707 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG1* )) ((resid 72 and name HE21 )) 4.46 2.66 0.67 restraint successfully read: 707 reading restraint 708 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HA )) ((resid 72 and name HE22 )) 4.41 2.61 0.66 restraint successfully read: 708 reading restraint 709 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HA )) ((resid 72 and name HE21 )) 3.95 2.15 0.59 restraint successfully read: 709 reading restraint 710 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 72 and name HN )) 4.85 3.05 0.73 restraint successfully read: 710 reading restraint 711 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG2* )) ((resid 72 and name HE22 )) 5.71 3.91 0.86 restraint successfully read: 711 reading restraint 712 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HE21 )) ((resid 102 and name HG2* )) 4.79 2.99 0.72 restraint successfully read: 712 reading restraint 713 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HD1 )) ((resid 73 and name HN )) 5.25 3.45 0.79 restraint successfully read: 713 reading restraint 714 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 73 and name HN )) 5.33 3.53 0.80 restraint successfully read: 714 reading restraint 715 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD2* )) ((resid 73 and name HN )) 4.56 2.76 0.68 restraint successfully read: 715 reading restraint 716 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HD2* )) ((resid 73 and name HN )) 5.18 3.38 0.78 restraint successfully read: 716 reading restraint 717 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 74 and name HN )) 5.80 4.00 0.87 restraint successfully read: 717 reading restraint 718 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HN )) ((resid 77 and name HD1* )) 6.00 4.20 0.90 restraint successfully read: 718 reading restraint 719 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HG1 )) ((resid 74 and name HN )) 5.55 3.75 0.83 restraint successfully read: 719 reading restraint 720 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HD1 )) ((resid 74 and name HN )) 4.43 2.63 0.66 restraint successfully read: 720 reading restraint 721 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HN )) ((resid 86 and name HE22 )) 5.35 3.55 0.80 restraint successfully read: 721 reading restraint 722 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HN )) ((resid 99 and name HZ )) 4.54 2.74 0.68 restraint successfully read: 722 reading restraint 723 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HD21 )) ((resid 79 and name HN )) 5.45 3.65 0.82 restraint successfully read: 723 reading restraint 724 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HN )) ((resid 81 and name HN )) 5.35 3.55 0.80 restraint successfully read: 724 reading restraint 725 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG1* )) ((resid 80 and name HN )) 4.97 3.17 0.75 restraint successfully read: 725 reading restraint 726 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HN )) ((resid 83 and name HD1* )) 5.31 3.51 0.80 restraint successfully read: 726 reading restraint 727 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 80 and name HN )) 5.09 3.29 0.76 restraint successfully read: 727 reading restraint 728 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HD21 )) ((resid 86 and name HG1 )) 6.00 4.20 0.90 restraint successfully read: 728 reading restraint 729 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HD22 )) ((resid 86 and name HG1 )) 6.00 4.20 0.90 restraint successfully read: 729 reading restraint 730 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 86 and name HN )) 4.41 2.61 0.66 restraint successfully read: 730 reading restraint 731 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HE22 )) ((resid 88 and name HE2 )) 5.30 3.50 0.80 restraint successfully read: 731 reading restraint 732 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HE22 )) ((resid 88 and name HE1 )) 5.30 3.50 0.80 restraint successfully read: 732 reading restraint 733 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 86 and name HE21 )) 4.62 2.82 0.69 restraint successfully read: 733 reading restraint 734 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HB1 )) ((resid 86 and name HE22 )) 4.39 2.59 0.66 restraint successfully read: 734 reading restraint 735 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HE22 )) ((resid 88 and name HD2 )) 4.54 2.74 0.68 restraint successfully read: 735 reading restraint 736 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 86 and name HE22 )) 3.78 1.98 0.57 restraint successfully read: 736 reading restraint 737 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HE21 )) ((resid 88 and name HD2 )) 5.58 3.78 0.84 restraint successfully read: 737 reading restraint 738 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 88 and name HN )) 5.27 3.47 0.79 restraint successfully read: 738 reading restraint 739 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 88 and name HN )) 4.55 2.75 0.68 restraint successfully read: 739 reading restraint 740 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HN )) ((resid 87 and name HN )) 5.10 3.30 0.77 restraint successfully read: 740 reading restraint 741 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB1 )) ((resid 88 and name HN )) 4.63 2.83 0.69 restraint successfully read: 741 reading restraint 742 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB2 )) ((resid 88 and name HN )) 4.63 2.83 0.69 restraint successfully read: 742 reading restraint 743 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HN )) ((resid 94 and name HB2 )) 5.80 4.00 0.87 restraint successfully read: 743 reading restraint 744 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HN )) ((resid 94 and name HG1 )) 6.00 4.20 0.90 restraint successfully read: 744 reading restraint 745 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HD1* )) ((resid 94 and name HN )) 4.73 2.93 0.71 restraint successfully read: 745 reading restraint 746 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HN )) ((resid 95 and name HB* )) 4.79 2.99 0.72 restraint successfully read: 746 reading restraint 747 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HB* )) ((resid 96 and name HN )) 4.83 3.03 0.72 restraint successfully read: 747 reading restraint 748 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 86 and name HE22 )) 4.64 2.84 0.70 restraint successfully read: 748 reading restraint 749 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HB* )) ((resid 97 and name HN )) 5.33 3.53 0.80 restraint successfully read: 749 reading restraint 750 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HA )) ((resid 97 and name HN )) 4.05 2.25 0.61 restraint successfully read: 750 reading restraint 751 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 97 and name HN )) ((resid 99 and name HN )) 4.68 2.88 0.70 restraint successfully read: 751 reading restraint 752 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HN )) ((resid 99 and name HN )) 3.40 1.60 0.51 restraint successfully read: 752 reading restraint 753 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HA )) ((resid 98 and name HN )) 4.43 2.63 0.66 restraint successfully read: 753 reading restraint 754 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HD* )) ((resid 101 and name HN )) 4.61 2.81 0.69 restraint successfully read: 754 reading restraint 755 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HA )) ((resid 101 and name HN )) 3.80 2.00 0.57 restraint successfully read: 755 reading restraint 756 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HN )) ((resid 104 and name HE* )) 4.46 2.66 0.67 restraint successfully read: 756 reading restraint 757 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB1 )) ((resid 101 and name HN )) 4.53 2.73 0.68 restraint successfully read: 757 reading restraint 758 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HN )) ((resid 102 and name HG1* )) 5.82 4.02 0.87 restraint successfully read: 758 reading restraint 759 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB2 )) ((resid 102 and name HN )) 4.88 3.08 0.73 restraint successfully read: 759 reading restraint 760 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HA )) ((resid 103 and name HN )) 4.73 2.93 0.71 restraint successfully read: 760 reading restraint 761 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 104 and name HN )) ((resid 104 and name HD* )) 4.57 2.77 0.69 restraint successfully read: 761 reading restraint 762 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HN )) ((resid 105 and name HN )) 5.13 3.33 0.77 restraint successfully read: 762 reading restraint 763 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HA )) ((resid 105 and name HN )) 6.00 4.20 0.90 restraint successfully read: 763 reading restraint 764 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HG )) ((resid 105 and name HN )) 5.12 3.32 0.77 restraint successfully read: 764 reading restraint 765 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HG1* )) ((resid 105 and name HN )) 5.59 3.79 0.84 restraint successfully read: 765 reading restraint 766 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 105 and name HN )) 5.48 3.68 0.82 restraint successfully read: 766 reading restraint 767 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HZ3 )) ((resid 80 and name HN )) 5.12 3.32 0.77 restraint successfully read: 767 reading restraint 768 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HA )) ((resid 24 and name HN )) 4.42 2.62 0.66 restraint successfully read: 768 reading restraint 769 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HA )) ((resid 26 and name HN )) 4.34 2.54 0.65 restraint successfully read: 769 reading restraint 770 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HN )) ((resid 36 and name HD2* )) 4.60 2.80 0.69 restraint successfully read: 770 reading restraint 771 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 27 and name HE22 )) 4.10 2.30 0.62 restraint successfully read: 771 reading restraint 772 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG1 )) ((resid 34 and name HN )) 4.27 2.47 0.64 restraint successfully read: 772 reading restraint 773 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HN )) ((resid 81 and name HN )) 4.14 2.34 0.62 restraint successfully read: 773 reading restraint 774 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HN )) ((resid 82 and name HN )) 4.26 2.46 0.64 restraint successfully read: 774 reading restraint 775 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 82 and name HN )) 5.67 3.87 0.85 restraint successfully read: 775 reading restraint 776 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HN )) ((resid 84 and name HN )) 5.84 4.04 0.88 restraint successfully read: 776 reading restraint 777 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HN )) ((resid 83 and name HN )) 3.90 2.10 0.59 restraint successfully read: 777 reading restraint 778 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HA )) ((resid 82 and name HN )) 4.91 3.11 0.74 restraint successfully read: 778 reading restraint 779 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 51 and name HN )) 4.61 2.81 0.69 restraint successfully read: 779 reading restraint 780 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 51 and name HN )) 4.93 3.13 0.74 restraint successfully read: 780 reading restraint 781 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HN )) ((resid 61 and name HD1* )) 4.51 2.71 0.68 restraint successfully read: 781 reading restraint 782 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HN )) ((resid 73 and name HN )) 4.97 3.17 0.75 restraint successfully read: 782 reading restraint 783 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HD2* )) ((resid 110 and name HN )) 4.05 2.25 0.61 restraint successfully read: 783 reading restraint 784 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HB )) ((resid 80 and name HE1 )) 4.69 2.89 0.70 restraint successfully read: 784 reading restraint 785 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG2* )) ((resid 80 and name HE1 )) 5.18 3.38 0.78 restraint successfully read: 785 reading restraint 786 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HN )) ((resid 83 and name HG )) 3.78 1.98 0.57 restraint successfully read: 786 reading restraint 787 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HN )) ((resid 84 and name HN )) 3.94 2.14 0.59 restraint successfully read: 787 reading restraint 788 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HZ2 )) ((resid 81 and name HN )) 6.00 4.20 0.90 restraint successfully read: 788 reading restraint 789 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HN )) ((resid 83 and name HN )) 6.00 4.20 0.90 restraint successfully read: 789 reading restraint 790 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HE3 )) ((resid 81 and name HN )) 5.24 3.44 0.79 restraint successfully read: 790 reading restraint 791 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HA )) ((resid 82 and name HN )) 5.50 3.70 0.83 restraint successfully read: 791 reading restraint 792 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 104 and name HN )) ((resid 105 and name HN )) 5.01 3.21 0.75 restraint successfully read: 792 reading restraint 793 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HN )) ((resid 105 and name HN )) 5.41 3.61 0.81 restraint successfully read: 793 reading restraint 794 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 61 and name HG12 )) 4.59 2.79 0.69 restraint successfully read: 794 reading restraint 795 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 40 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 795 reading restraint 796 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 39 and name HD* )) 5.40 3.60 0.81 restraint successfully read: 796 reading restraint 797 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HE1 )) ((resid 80 and name HE3 )) 5.38 3.58 0.81 restraint successfully read: 797 reading restraint 798 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HE1 )) ((resid 80 and name HZ3 )) 5.49 3.69 0.82 restraint successfully read: 798 reading restraint 799 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HA )) ((resid 80 and name HE1 )) 5.23 3.43 0.78 restraint successfully read: 799 reading restraint 800 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 25 and name HA )) 3.97 2.17 0.60 restraint successfully read: 800 reading restraint 801 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HN )) ((resid 104 and name HA )) 4.12 2.32 0.62 restraint successfully read: 801 reading restraint 802 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HG )) ((resid 24 and name HN )) 5.12 3.32 0.77 restraint successfully read: 802 reading restraint 803 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE21 )) ((resid 60 and name HH2 )) 3.05 1.25 0.46 restraint successfully read: 803 reading restraint 804 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE22 )) ((resid 60 and name HH2 )) 2.99 1.19 0.45 restraint successfully read: 804 reading restraint 805 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 32 and name HN )) 3.67 1.87 0.55 restraint successfully read: 805 reading restraint 806 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HN )) ((resid 39 and name HN )) 6.00 4.20 0.90 restraint successfully read: 806 reading restraint 807 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HB1 )) ((resid 49 and name HN )) 4.33 2.53 0.65 restraint successfully read: 807 reading restraint 808 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG1* )) ((resid 8 and name HN )) 6.00 4.20 0.90 restraint successfully read: 808 reading restraint 809 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG2* )) ((resid 8 and name HN )) 6.00 4.20 0.90 restraint successfully read: 809 reading restraint 810 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB1 )) ((resid 90 and name HN )) 5.14 3.34 0.77 restraint successfully read: 810 reading restraint 811 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HB2 )) ((resid 96 and name HE21 )) 4.97 3.17 0.75 restraint successfully read: 811 reading restraint 812 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HE21 )) ((resid 104 and name HE* )) 4.31 2.51 0.65 restraint successfully read: 812 reading restraint 813 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HE21 )) ((resid 104 and name HD* )) 5.32 3.52 0.80 restraint successfully read: 813 reading restraint 814 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HH2 )) ((resid 80 and name HN )) 4.31 2.51 0.65 restraint successfully read: 814 reading restraint 815 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HN )) ((resid 45 and name HN )) 5.73 3.93 0.86 restraint successfully read: 815 reading restraint 816 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HN )) ((resid 42 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 816 reading restraint 817 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HN )) ((resid 80 and name HE1 )) 5.02 3.22 0.75 restraint successfully read: 817 reading restraint 818 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE22 )) ((resid 34 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 818 reading restraint 819 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE21 )) ((resid 34 and name HB2 )) 5.25 3.45 0.79 restraint successfully read: 819 reading restraint 820 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HN )) ((resid 37 and name HG1 )) 4.42 2.62 0.66 restraint successfully read: 820 reading restraint 821 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB1 )) ((resid 22 and name HN )) 6.00 4.20 0.90 restraint successfully read: 821 reading restraint 822 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB2 )) ((resid 22 and name HN )) 6.00 4.20 0.90 restraint successfully read: 822 reading restraint 823 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HN )) ((resid 104 and name HD* )) 5.46 3.66 0.82 restraint successfully read: 823 reading restraint 824 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HN )) ((resid 16 and name HE3 )) 5.76 3.96 0.86 restraint successfully read: 824 reading restraint 825 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 33 and name HN )) 4.14 2.34 0.62 restraint successfully read: 825 reading restraint 826 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB2 )) ((resid 14 and name HN )) 6.00 4.20 0.90 restraint successfully read: 826 reading restraint 827 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HE22 )) ((resid 104 and name HE* )) 4.91 3.11 0.74 restraint successfully read: 827 reading restraint 828 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 36 and name HG )) 5.70 3.90 0.86 restraint successfully read: 828 reading restraint 829 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HE21 )) ((resid 103 and name HA )) 5.39 3.59 0.81 restraint successfully read: 829 reading restraint 830 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 5 and name HA )) ((resid 5 and name HG2* )) 2.62 0.82 0.39 restraint successfully read: 830 reading restraint 831 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 5 and name HB )) ((resid 6 and name HN )) 4.05 2.25 0.61 restraint successfully read: 831 reading restraint 832 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HB )) ((resid 7 and name HN )) 5.23 3.43 0.78 restraint successfully read: 832 reading restraint 833 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HA )) ((resid 8 and name HG2* )) 2.79 0.99 0.42 restraint successfully read: 833 reading restraint 834 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HN )) ((resid 8 and name HB )) 3.78 1.98 0.57 restraint successfully read: 834 reading restraint 835 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HB )) ((resid 9 and name HN )) 4.43 2.63 0.66 restraint successfully read: 835 reading restraint 836 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HN )) ((resid 8 and name HG2* )) 4.06 2.26 0.61 restraint successfully read: 836 reading restraint 837 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 28 and name HN )) 3.82 2.02 0.57 restraint successfully read: 837 reading restraint 838 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 10 and name HD* )) 3.73 1.93 0.56 restraint successfully read: 838 reading restraint 839 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HB )) ((resid 26 and name HN )) 3.71 1.91 0.56 restraint successfully read: 839 reading restraint 840 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HA )) ((resid 11 and name HG2* )) 3.00 1.20 0.45 restraint successfully read: 840 reading restraint 841 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG2* )) ((resid 11 and name HG12 )) 2.72 0.92 0.41 restraint successfully read: 841 reading restraint 842 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG2* )) ((resid 11 and name HG11 )) 3.30 1.50 0.50 restraint successfully read: 842 reading restraint 843 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HA )) ((resid 11 and name HG12 )) 3.80 2.00 0.57 restraint successfully read: 843 reading restraint 844 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG12 )) ((resid 12 and name HN )) 4.67 2.87 0.70 restraint successfully read: 844 reading restraint 845 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 11 and name HG11 )) 3.63 1.83 0.54 restraint successfully read: 845 reading restraint 846 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HA )) ((resid 11 and name HG11 )) 3.74 1.94 0.56 restraint successfully read: 846 reading restraint 847 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HB )) ((resid 11 and name HG11 )) 3.02 1.22 0.45 restraint successfully read: 847 reading restraint 848 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HA )) ((resid 11 and name HD1* )) 4.08 2.28 0.61 restraint successfully read: 848 reading restraint 849 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HB )) ((resid 11 and name HD1* )) 2.84 1.04 0.43 restraint successfully read: 849 reading restraint 850 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG2* )) ((resid 11 and name HD1* )) 2.40 0.60 0.36 restraint successfully read: 850 reading restraint 851 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 47 and name HB* )) 2.91 1.11 0.44 restraint successfully read: 851 reading restraint 852 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HA )) ((resid 12 and name HD2* )) 4.23 2.43 0.63 restraint successfully read: 852 reading restraint 853 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 13 and name HN )) 4.94 3.14 0.74 restraint successfully read: 853 reading restraint 854 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HB2 )) ((resid 17 and name HD1* )) 3.49 1.69 0.52 restraint successfully read: 854 reading restraint 855 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB1 )) ((resid 13 and name HN )) 4.83 3.03 0.72 restraint successfully read: 855 reading restraint 856 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HA )) ((resid 12 and name HG )) 4.12 2.32 0.62 restraint successfully read: 856 reading restraint 857 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HN )) ((resid 12 and name HD1* )) 4.61 2.81 0.69 restraint successfully read: 857 reading restraint 858 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HA )) ((resid 12 and name HD1* )) 3.13 1.33 0.47 restraint successfully read: 858 reading restraint 859 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HA )) ((resid 25 and name HG2* )) 3.36 1.56 0.50 restraint successfully read: 859 reading restraint 860 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 12 and name HD1* )) 2.84 1.04 0.43 restraint successfully read: 860 reading restraint 861 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB1 )) ((resid 12 and name HD1* )) 3.29 1.49 0.49 restraint successfully read: 861 reading restraint 862 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HN )) ((resid 12 and name HD2* )) 4.42 2.62 0.66 restraint successfully read: 862 reading restraint 863 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 12 and name HD2* )) 3.38 1.58 0.51 restraint successfully read: 863 reading restraint 864 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB1 )) ((resid 12 and name HD2* )) 3.19 1.39 0.48 restraint successfully read: 864 reading restraint 865 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 102 and name HG2* )) 2.86 1.06 0.43 restraint successfully read: 865 reading restraint 866 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 13 and name HB1 )) 4.08 2.28 0.61 restraint successfully read: 866 reading restraint 867 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB1 )) ((resid 14 and name HN )) 4.59 2.79 0.69 restraint successfully read: 867 reading restraint 868 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HA )) ((resid 13 and name HG2 )) 3.78 1.98 0.57 restraint successfully read: 868 reading restraint 869 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG2 )) ((resid 14 and name HN )) 5.09 3.29 0.76 restraint successfully read: 869 reading restraint 870 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 13 and name HD2 )) 6.00 4.20 0.90 restraint successfully read: 870 reading restraint 871 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 13 and name HD1 )) 6.00 4.20 0.90 restraint successfully read: 871 reading restraint 872 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB1 )) ((resid 13 and name HE2 )) 4.61 2.81 0.69 restraint successfully read: 872 reading restraint 873 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB1 )) ((resid 13 and name HE1 )) 4.61 2.81 0.69 restraint successfully read: 873 reading restraint 874 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HN )) ((resid 14 and name HG2* )) 3.78 1.98 0.57 restraint successfully read: 874 reading restraint 875 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HA )) ((resid 14 and name HG2* )) 3.64 1.84 0.55 restraint successfully read: 875 reading restraint 876 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 76 and name HG1* )) 3.03 1.23 0.45 restraint successfully read: 876 reading restraint 877 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 15 and name HN )) 4.46 2.66 0.67 restraint successfully read: 877 reading restraint 878 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 15 and name HN )) 3.77 1.97 0.57 restraint successfully read: 878 reading restraint 879 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HA )) ((resid 15 and name HD1* )) 4.10 2.30 0.62 restraint successfully read: 879 reading restraint 880 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB1 )) ((resid 15 and name HD1* )) 3.83 2.03 0.57 restraint successfully read: 880 reading restraint 881 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 15 and name HD1* )) 4.86 3.06 0.73 restraint successfully read: 881 reading restraint 882 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB2 )) ((resid 15 and name HD1* )) 3.83 2.03 0.57 restraint successfully read: 882 reading restraint 883 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 15 and name HD2* )) 4.40 2.60 0.66 restraint successfully read: 883 reading restraint 884 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HA )) ((resid 15 and name HD2* )) 3.51 1.71 0.53 restraint successfully read: 884 reading restraint 885 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB2 )) ((resid 15 and name HD2* )) 3.75 1.95 0.56 restraint successfully read: 885 reading restraint 886 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB1 )) ((resid 15 and name HD2* )) 3.75 1.95 0.56 restraint successfully read: 886 reading restraint 887 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 17 and name HD2* )) 3.17 1.37 0.48 restraint successfully read: 887 reading restraint 888 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 16 and name HN )) 4.40 2.60 0.66 restraint successfully read: 888 reading restraint 889 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HB2 )) ((resid 104 and name HD* )) 4.31 2.51 0.65 restraint successfully read: 889 reading restraint 890 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HA )) ((resid 17 and name HG )) 3.95 2.15 0.59 restraint successfully read: 890 reading restraint 891 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HA )) ((resid 17 and name HD2* )) 3.11 1.31 0.47 restraint successfully read: 891 reading restraint 892 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HN )) ((resid 17 and name HG )) 4.22 2.42 0.63 restraint successfully read: 892 reading restraint 893 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HG )) ((resid 18 and name HN )) 5.52 3.72 0.83 restraint successfully read: 893 reading restraint 894 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 41 and name HD* )) 3.67 1.87 0.55 restraint successfully read: 894 reading restraint 895 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HA )) ((resid 17 and name HD1* )) 3.96 2.16 0.59 restraint successfully read: 895 reading restraint 896 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HB1 )) ((resid 17 and name HD1* )) 3.49 1.69 0.52 restraint successfully read: 896 reading restraint 897 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 18 and name HN )) 5.20 3.40 0.78 restraint successfully read: 897 reading restraint 898 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HN )) ((resid 17 and name HD2* )) 4.21 2.41 0.63 restraint successfully read: 898 reading restraint 899 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HB2 )) ((resid 20 and name HD21 )) 5.74 3.94 0.86 restraint successfully read: 899 reading restraint 900 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HB1 )) ((resid 20 and name HN )) 4.68 2.88 0.70 restraint successfully read: 900 reading restraint 901 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HG2 )) ((resid 20 and name HN )) 5.80 4.00 0.87 restraint successfully read: 901 reading restraint 902 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HG1 )) ((resid 20 and name HN )) 5.80 4.00 0.87 restraint successfully read: 902 reading restraint 903 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HA )) ((resid 19 and name HG2 )) 3.74 1.94 0.56 restraint successfully read: 903 reading restraint 904 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HA )) ((resid 19 and name HG1 )) 3.74 1.94 0.56 restraint successfully read: 904 reading restraint 905 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HA )) ((resid 21 and name HG2* )) 3.25 1.45 0.49 restraint successfully read: 905 reading restraint 906 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HA )) ((resid 22 and name HN )) 3.48 1.68 0.52 restraint successfully read: 906 reading restraint 907 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HA )) ((resid 21 and name HG1* )) 4.14 2.34 0.62 restraint successfully read: 907 reading restraint 908 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 22 and name HN )) 5.09 3.29 0.76 restraint successfully read: 908 reading restraint 909 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HN )) ((resid 21 and name HG2* )) 5.14 3.34 0.77 restraint successfully read: 909 reading restraint 910 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HN )) ((resid 22 and name HB* )) 3.58 1.78 0.54 restraint successfully read: 910 reading restraint 911 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 23 and name HN )) 3.35 1.55 0.50 restraint successfully read: 911 reading restraint 912 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HA )) ((resid 23 and name HD1* )) 4.37 2.57 0.66 restraint successfully read: 912 reading restraint 913 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 23 and name HB )) 4.21 2.41 0.63 restraint successfully read: 913 reading restraint 914 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HN )) ((resid 90 and name HG2* )) 3.54 1.74 0.53 restraint successfully read: 914 reading restraint 915 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HA )) ((resid 23 and name HG2* )) 2.99 1.19 0.45 restraint successfully read: 915 reading restraint 916 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB2 )) ((resid 90 and name HG2* )) 3.89 2.09 0.58 restraint successfully read: 916 reading restraint 917 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 23 and name HG12 )) 3.09 1.29 0.46 restraint successfully read: 917 reading restraint 918 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 23 and name HG11 )) 3.91 2.11 0.59 restraint successfully read: 918 reading restraint 919 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HB )) ((resid 23 and name HG11 )) 2.97 1.17 0.45 restraint successfully read: 919 reading restraint 920 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 23 and name HG11 )) 3.49 1.69 0.52 restraint successfully read: 920 reading restraint 921 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 23 and name HG12 )) 3.71 1.91 0.56 restraint successfully read: 921 reading restraint 922 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG12 )) ((resid 24 and name HN )) 5.51 3.71 0.83 restraint successfully read: 922 reading restraint 923 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 23 and name HD1* )) 4.05 2.25 0.61 restraint successfully read: 923 reading restraint 924 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HB )) ((resid 23 and name HD1* )) 2.95 1.15 0.44 restraint successfully read: 924 reading restraint 925 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 23 and name HD1* )) 2.40 0.60 0.36 restraint successfully read: 925 reading restraint 926 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HB )) ((resid 26 and name HN )) 4.69 2.89 0.70 restraint successfully read: 926 reading restraint 927 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HA )) ((resid 25 and name HG2* )) 3.02 1.22 0.45 restraint successfully read: 927 reading restraint 928 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 16 and name HZ3 )) 4.56 2.76 0.68 restraint successfully read: 928 reading restraint 929 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HA )) ((resid 25 and name HG1* )) 3.03 1.23 0.45 restraint successfully read: 929 reading restraint 930 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB2 )) ((resid 27 and name HG1 )) 2.83 1.03 0.42 restraint successfully read: 930 reading restraint 931 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HA )) ((resid 27 and name HG1 )) 3.76 1.96 0.56 restraint successfully read: 931 reading restraint 932 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HA )) ((resid 27 and name HG2 )) 3.84 2.04 0.58 restraint successfully read: 932 reading restraint 933 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HB )) ((resid 104 and name HD* )) 4.20 2.40 0.63 restraint successfully read: 933 reading restraint 934 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG2 )) ((resid 27 and name HE22 )) 4.08 2.28 0.61 restraint successfully read: 934 reading restraint 935 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG2 )) ((resid 28 and name HN )) 5.11 3.31 0.77 restraint successfully read: 935 reading restraint 936 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HA )) ((resid 28 and name HG2* )) 2.82 1.02 0.42 restraint successfully read: 936 reading restraint 937 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HA )) ((resid 28 and name HG12 )) 3.56 1.76 0.53 restraint successfully read: 937 reading restraint 938 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HA )) ((resid 28 and name HD1* )) 3.85 2.05 0.58 restraint successfully read: 938 reading restraint 939 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HN )) ((resid 28 and name HB )) 3.25 1.45 0.49 restraint successfully read: 939 reading restraint 940 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HN )) ((resid 28 and name HG2* )) 4.10 2.30 0.62 restraint successfully read: 940 reading restraint 941 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG2* )) ((resid 28 and name HG11 )) 3.23 1.43 0.48 restraint successfully read: 941 reading restraint 942 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 23 and name HG2* )) 2.96 1.16 0.44 restraint successfully read: 942 reading restraint 943 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG2* )) ((resid 28 and name HG12 )) 3.10 1.30 0.47 restraint successfully read: 943 reading restraint 944 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG2* )) ((resid 29 and name HN )) 3.07 1.27 0.46 restraint successfully read: 944 reading restraint 945 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HA )) ((resid 28 and name HG11 )) 3.63 1.83 0.54 restraint successfully read: 945 reading restraint 946 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 28 and name HG11 )) 3.41 1.61 0.51 restraint successfully read: 946 reading restraint 947 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 28 and name HG11 )) 4.18 2.38 0.63 restraint successfully read: 947 reading restraint 948 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 28 and name HG12 )) 2.95 1.15 0.44 restraint successfully read: 948 reading restraint 949 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG12 )) ((resid 29 and name HN )) 4.75 2.95 0.71 restraint successfully read: 949 reading restraint 950 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HN )) ((resid 28 and name HD1* )) 4.33 2.53 0.65 restraint successfully read: 950 reading restraint 951 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HB )) ((resid 28 and name HD1* )) 2.88 1.08 0.43 restraint successfully read: 951 reading restraint 952 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 28 and name HD1* )) 2.66 0.86 0.40 restraint successfully read: 952 reading restraint 953 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 28 and name HD1* )) 3.74 1.94 0.56 restraint successfully read: 953 reading restraint 954 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HA )) ((resid 29 and name HG1* )) 2.66 0.86 0.40 restraint successfully read: 954 reading restraint 955 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HA )) ((resid 29 and name HG2* )) 2.70 0.90 0.41 restraint successfully read: 955 reading restraint 956 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 29 and name HG1* )) 4.04 2.24 0.61 restraint successfully read: 956 reading restraint 957 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG1* )) ((resid 30 and name HN )) 4.78 2.98 0.72 restraint successfully read: 957 reading restraint 958 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HA )) ((resid 32 and name HN )) 3.55 1.75 0.53 restraint successfully read: 958 reading restraint 959 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB1 )) ((resid 36 and name HB2 )) 3.48 1.68 0.52 restraint successfully read: 959 reading restraint 960 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HB2 )) ((resid 31 and name HG1 )) 2.99 1.19 0.45 restraint successfully read: 960 reading restraint 961 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HB1 )) ((resid 31 and name HG1 )) 2.99 1.19 0.45 restraint successfully read: 961 reading restraint 962 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HB2 )) ((resid 31 and name HG2 )) 2.99 1.19 0.45 restraint successfully read: 962 reading restraint 963 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HB1 )) ((resid 31 and name HG2 )) 2.99 1.19 0.45 restraint successfully read: 963 reading restraint 964 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HD2 )) 4.83 3.03 0.72 restraint successfully read: 964 reading restraint 965 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HD1 )) 4.83 3.03 0.72 restraint successfully read: 965 reading restraint 966 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 32 and name HA2 )) ((resid 33 and name HN )) 3.54 1.74 0.53 restraint successfully read: 966 reading restraint 967 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 33 and name HA )) ((resid 33 and name HB )) 2.94 1.14 0.44 restraint successfully read: 967 reading restraint 968 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 33 and name HB )) ((resid 34 and name HN )) 3.01 1.21 0.45 restraint successfully read: 968 reading restraint 969 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 33 and name HA )) ((resid 33 and name HG2* )) 2.77 0.97 0.42 restraint successfully read: 969 reading restraint 970 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 33 and name HG2* )) ((resid 34 and name HN )) 3.34 1.54 0.50 restraint successfully read: 970 reading restraint 971 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HA )) ((resid 34 and name HB1 )) 2.84 1.04 0.43 restraint successfully read: 971 reading restraint 972 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HA )) ((resid 34 and name HB2 )) 3.02 1.22 0.45 restraint successfully read: 972 reading restraint 973 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HA )) ((resid 35 and name HD2 )) 2.97 1.17 0.45 restraint successfully read: 973 reading restraint 974 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HA )) ((resid 35 and name HD1 )) 2.97 1.17 0.45 restraint successfully read: 974 reading restraint 975 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HA )) ((resid 36 and name HG )) 3.81 2.01 0.57 restraint successfully read: 975 reading restraint 976 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HN )) ((resid 36 and name HG )) 5.88 4.08 0.88 restraint successfully read: 976 reading restraint 977 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HN )) ((resid 36 and name HD2* )) 5.02 3.22 0.75 restraint successfully read: 977 reading restraint 978 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HA )) ((resid 36 and name HD2* )) 3.87 2.07 0.58 restraint successfully read: 978 reading restraint 979 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HB2 )) ((resid 36 and name HD2* )) 3.16 1.36 0.47 restraint successfully read: 979 reading restraint 980 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HB1 )) ((resid 36 and name HD2* )) 2.98 1.18 0.45 restraint successfully read: 980 reading restraint 981 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD2* )) ((resid 37 and name HN )) 4.50 2.70 0.68 restraint successfully read: 981 reading restraint 982 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HN )) ((resid 36 and name HD1* )) 4.59 2.79 0.69 restraint successfully read: 982 reading restraint 983 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HA )) ((resid 36 and name HD1* )) 2.76 0.96 0.41 restraint successfully read: 983 reading restraint 984 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HB2 )) ((resid 36 and name HD1* )) 2.84 1.04 0.43 restraint successfully read: 984 reading restraint 985 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HB1 )) ((resid 36 and name HD1* )) 3.24 1.44 0.49 restraint successfully read: 985 reading restraint 986 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HB )) ((resid 38 and name HN )) 3.69 1.89 0.55 restraint successfully read: 986 reading restraint 987 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HA )) ((resid 37 and name HG2* )) 3.13 1.33 0.47 restraint successfully read: 987 reading restraint 988 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HA )) ((resid 39 and name HN )) 3.55 1.75 0.53 restraint successfully read: 988 reading restraint 989 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HN )) ((resid 38 and name HB2 )) 3.38 1.58 0.51 restraint successfully read: 989 reading restraint 990 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HB2 )) ((resid 39 and name HN )) 3.92 2.12 0.59 restraint successfully read: 990 reading restraint 991 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HN )) ((resid 38 and name HB1 )) 3.38 1.58 0.51 restraint successfully read: 991 reading restraint 992 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HB1 )) ((resid 39 and name HN )) 3.92 2.12 0.59 restraint successfully read: 992 reading restraint 993 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HA )) ((resid 39 and name HD* )) 4.48 2.68 0.67 restraint successfully read: 993 reading restraint 994 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HA )) ((resid 39 and name HE* )) 5.27 3.47 0.79 restraint successfully read: 994 reading restraint 995 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HA )) ((resid 40 and name HD* )) 3.85 2.05 0.58 restraint successfully read: 995 reading restraint 996 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HA )) ((resid 41 and name HD* )) 4.58 2.78 0.69 restraint successfully read: 996 reading restraint 997 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HN )) ((resid 44 and name HB1 )) 3.68 1.88 0.55 restraint successfully read: 997 reading restraint 998 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HA )) ((resid 44 and name HG2 )) 3.88 2.08 0.58 restraint successfully read: 998 reading restraint 999 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HA )) ((resid 44 and name HG1 )) 3.88 2.08 0.58 restraint successfully read: 999 reading restraint 1000 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HG2 )) ((resid 45 and name HN )) 5.51 3.71 0.83 restraint successfully read: 1000 reading restraint 1001 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HG1 )) ((resid 45 and name HN )) 5.51 3.71 0.83 restraint successfully read: 1001 reading restraint 1002 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HA )) ((resid 44 and name HD2 )) 5.31 3.51 0.80 restraint successfully read: 1002 reading restraint 1003 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HA )) ((resid 44 and name HD1 )) 5.31 3.51 0.80 restraint successfully read: 1003 reading restraint 1004 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HA )) ((resid 50 and name HB2 )) 5.08 3.28 0.76 restraint successfully read: 1004 reading restraint 1005 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 54 and name HG2 )) 4.67 2.87 0.70 restraint successfully read: 1005 reading restraint 1006 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 52 and name HB1 )) 4.48 2.68 0.67 restraint successfully read: 1006 reading restraint 1007 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 49 and name HG2 )) 4.01 2.21 0.60 restraint successfully read: 1007 reading restraint 1008 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HB2 )) ((resid 49 and name HG2 )) 2.57 0.77 0.39 restraint successfully read: 1008 reading restraint 1009 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HG2 )) ((resid 50 and name HN )) 4.80 3.00 0.72 restraint successfully read: 1009 reading restraint 1010 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 49 and name HG1 )) 3.88 2.08 0.58 restraint successfully read: 1010 reading restraint 1011 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HG1 )) ((resid 49 and name HE22 )) 4.09 2.29 0.61 restraint successfully read: 1011 reading restraint 1012 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HA )) ((resid 50 and name HG1 )) 3.59 1.79 0.54 restraint successfully read: 1012 reading restraint 1013 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HA )) ((resid 50 and name HG2 )) 3.51 1.71 0.53 restraint successfully read: 1013 reading restraint 1014 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HG1 )) ((resid 50 and name HA )) 4.54 2.74 0.68 restraint successfully read: 1014 reading restraint 1015 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HB1 )) 4.42 2.62 0.66 restraint successfully read: 1015 reading restraint 1016 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HA )) ((resid 50 and name HB1 )) 4.55 2.75 0.68 restraint successfully read: 1016 reading restraint 1017 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HG1 )) ((resid 51 and name HN )) 5.41 3.61 0.81 restraint successfully read: 1017 reading restraint 1018 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HN )) ((resid 50 and name HG2 )) 3.96 2.16 0.59 restraint successfully read: 1018 reading restraint 1019 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HG2 )) ((resid 51 and name HN )) 5.29 3.49 0.79 restraint successfully read: 1019 reading restraint 1020 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 51 and name HD2* )) 3.86 2.06 0.58 restraint successfully read: 1020 reading restraint 1021 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HB2 )) ((resid 52 and name HN )) 4.81 3.01 0.72 restraint successfully read: 1021 reading restraint 1022 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HN )) ((resid 51 and name HG )) 4.50 2.70 0.68 restraint successfully read: 1022 reading restraint 1023 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 51 and name HG )) 4.17 2.37 0.63 restraint successfully read: 1023 reading restraint 1024 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HN )) ((resid 51 and name HD2* )) 4.29 2.49 0.64 restraint successfully read: 1024 reading restraint 1025 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HB1 )) ((resid 51 and name HD2* )) 2.88 1.08 0.43 restraint successfully read: 1025 reading restraint 1026 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HB2 )) ((resid 51 and name HD2* )) 3.09 1.29 0.46 restraint successfully read: 1026 reading restraint 1027 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD2* )) ((resid 52 and name HN )) 4.31 2.51 0.65 restraint successfully read: 1027 reading restraint 1028 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HN )) ((resid 51 and name HD1* )) 4.34 2.54 0.65 restraint successfully read: 1028 reading restraint 1029 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 51 and name HD1* )) 3.02 1.22 0.45 restraint successfully read: 1029 reading restraint 1030 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HB1 )) ((resid 51 and name HD1* )) 3.19 1.39 0.48 restraint successfully read: 1030 reading restraint 1031 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HB2 )) ((resid 51 and name HD1* )) 3.06 1.26 0.46 restraint successfully read: 1031 reading restraint 1032 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG2* )) ((resid 51 and name HD2* )) 2.69 0.89 0.40 restraint successfully read: 1032 reading restraint 1033 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 52 and name HG1 )) 3.98 2.18 0.60 restraint successfully read: 1033 reading restraint 1034 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 52 and name HD2 )) 4.91 3.11 0.74 restraint successfully read: 1034 reading restraint 1035 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 55 and name HN )) 4.45 2.65 0.67 restraint successfully read: 1035 reading restraint 1036 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 55 and name HB2 )) 5.55 3.75 0.83 restraint successfully read: 1036 reading restraint 1037 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 52 and name HG2 )) 3.75 1.95 0.56 restraint successfully read: 1037 reading restraint 1038 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 52 and name HB2 )) 4.94 3.14 0.74 restraint successfully read: 1038 reading restraint 1039 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 52 and name HD1 )) 5.61 3.81 0.84 restraint successfully read: 1039 reading restraint 1040 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB2 )) ((resid 52 and name HD1 )) 3.96 2.16 0.59 restraint successfully read: 1040 reading restraint 1041 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB1 )) ((resid 52 and name HD1 )) 3.90 2.10 0.59 restraint successfully read: 1041 reading restraint 1042 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HD1 )) ((resid 53 and name HN )) 4.86 3.06 0.73 restraint successfully read: 1042 reading restraint 1043 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB2 )) ((resid 52 and name HD2 )) 4.00 2.20 0.60 restraint successfully read: 1043 reading restraint 1044 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB1 )) ((resid 52 and name HD2 )) 4.01 2.21 0.60 restraint successfully read: 1044 reading restraint 1045 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB2 )) ((resid 52 and name HE1 )) 4.96 3.16 0.74 restraint successfully read: 1045 reading restraint 1046 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HG1 )) ((resid 52 and name HE1 )) 3.86 2.06 0.58 restraint successfully read: 1046 reading restraint 1047 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 52 and name HE2 )) 5.22 3.42 0.78 restraint successfully read: 1047 reading restraint 1048 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB2 )) ((resid 52 and name HE2 )) 4.49 2.69 0.67 restraint successfully read: 1048 reading restraint 1049 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HG2 )) ((resid 52 and name HE2 )) 3.83 2.03 0.57 restraint successfully read: 1049 reading restraint 1050 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HB2 )) 4.42 2.62 0.66 restraint successfully read: 1050 reading restraint 1051 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HA )) ((resid 54 and name HB2 )) 3.01 1.21 0.45 restraint successfully read: 1051 reading restraint 1052 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HA )) ((resid 54 and name HG1 )) 3.81 2.01 0.57 restraint successfully read: 1052 reading restraint 1053 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HA )) ((resid 54 and name HG2 )) 3.18 1.38 0.48 restraint successfully read: 1053 reading restraint 1054 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 54 and name HB1 )) 4.75 2.95 0.71 restraint successfully read: 1054 reading restraint 1055 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HB1 )) ((resid 95 and name HA )) 5.06 3.26 0.76 restraint successfully read: 1055 reading restraint 1056 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 54 and name HB2 )) 3.90 2.10 0.59 restraint successfully read: 1056 reading restraint 1057 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HB2 )) ((resid 54 and name HG2 )) 2.77 0.97 0.42 restraint successfully read: 1057 reading restraint 1058 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HB2 )) ((resid 55 and name HN )) 3.72 1.92 0.56 restraint successfully read: 1058 reading restraint 1059 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HB2 )) ((resid 54 and name HG1 )) 2.89 1.09 0.43 restraint successfully read: 1059 reading restraint 1060 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HG1 )) ((resid 55 and name HN )) 5.54 3.74 0.83 restraint successfully read: 1060 reading restraint 1061 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HN )) ((resid 75 and name HG2 )) 6.00 4.20 0.90 restraint successfully read: 1061 reading restraint 1062 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HG2 )) ((resid 55 and name HN )) 4.78 2.98 0.72 restraint successfully read: 1062 reading restraint 1063 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 55 and name HD1* )) 4.26 2.46 0.64 restraint successfully read: 1063 reading restraint 1064 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB2 )) ((resid 55 and name HD2* )) 4.03 2.23 0.60 restraint successfully read: 1064 reading restraint 1065 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 66 and name HB1 )) 4.97 3.17 0.75 restraint successfully read: 1065 reading restraint 1066 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HN )) ((resid 55 and name HD1* )) 3.83 2.03 0.57 restraint successfully read: 1066 reading restraint 1067 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 55 and name HD1* )) 3.19 1.39 0.48 restraint successfully read: 1067 reading restraint 1068 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 55 and name HD2* )) 2.98 1.18 0.45 restraint successfully read: 1068 reading restraint 1069 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HG )) ((resid 55 and name HD2* )) 3.83 2.03 0.57 restraint successfully read: 1069 reading restraint 1070 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 55 and name HD2* )) 3.36 1.56 0.50 restraint successfully read: 1070 reading restraint 1071 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HA )) ((resid 56 and name HB1 )) 4.45 2.65 0.67 restraint successfully read: 1071 reading restraint 1072 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HA )) ((resid 56 and name HG2 )) 3.46 1.66 0.52 restraint successfully read: 1072 reading restraint 1073 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HB1 )) ((resid 56 and name HG2 )) 2.89 1.09 0.43 restraint successfully read: 1073 reading restraint 1074 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HG2 )) ((resid 57 and name HN )) 5.06 3.26 0.76 restraint successfully read: 1074 reading restraint 1075 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 56 and name HG1 )) 3.55 1.75 0.53 restraint successfully read: 1075 reading restraint 1076 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HA )) ((resid 56 and name HG1 )) 3.61 1.81 0.54 restraint successfully read: 1076 reading restraint 1077 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HB1 )) ((resid 56 and name HG1 )) 2.97 1.17 0.45 restraint successfully read: 1077 reading restraint 1078 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HG1 )) ((resid 57 and name HN )) 5.31 3.51 0.80 restraint successfully read: 1078 reading restraint 1079 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HA )) ((resid 57 and name HB* )) 3.00 1.20 0.45 restraint successfully read: 1079 reading restraint 1080 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HA )) ((resid 58 and name HG1 )) 3.89 2.09 0.58 restraint successfully read: 1080 reading restraint 1081 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HA )) ((resid 58 and name HG2 )) 3.54 1.74 0.53 restraint successfully read: 1081 reading restraint 1082 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB1 )) ((resid 61 and name HB )) 5.13 3.33 0.77 restraint successfully read: 1082 reading restraint 1083 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB2 )) ((resid 66 and name HB2 )) 3.77 1.97 0.57 restraint successfully read: 1083 reading restraint 1084 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HG2 )) 4.06 2.26 0.61 restraint successfully read: 1084 reading restraint 1085 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HD1 )) 4.58 2.78 0.69 restraint successfully read: 1085 reading restraint 1086 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HA )) ((resid 58 and name HD1 )) 4.82 3.02 0.72 restraint successfully read: 1086 reading restraint 1087 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 58 and name HD1 )) 4.14 2.34 0.62 restraint successfully read: 1087 reading restraint 1088 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB2 )) ((resid 58 and name HD1 )) 2.98 1.18 0.45 restraint successfully read: 1088 reading restraint 1089 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG2 )) ((resid 58 and name HD1 )) 2.62 0.82 0.39 restraint successfully read: 1089 reading restraint 1090 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HA )) ((resid 58 and name HD2 )) 4.50 2.70 0.68 restraint successfully read: 1090 reading restraint 1091 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 58 and name HD2 )) 3.73 1.93 0.56 restraint successfully read: 1091 reading restraint 1092 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB2 )) ((resid 58 and name HD2 )) 3.49 1.69 0.52 restraint successfully read: 1092 reading restraint 1093 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 58 and name HE2 )) 4.32 2.52 0.65 restraint successfully read: 1093 reading restraint 1094 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG1 )) ((resid 58 and name HE2 )) 3.64 1.84 0.55 restraint successfully read: 1094 reading restraint 1095 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HN )) ((resid 58 and name HE1 )) 5.03 3.23 0.75 restraint successfully read: 1095 reading restraint 1096 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 58 and name HE1 )) 4.32 2.52 0.65 restraint successfully read: 1096 reading restraint 1097 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG1 )) ((resid 58 and name HE1 )) 3.64 1.84 0.55 restraint successfully read: 1097 reading restraint 1098 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HB1 )) ((resid 45 and name HB* )) 4.85 3.05 0.73 restraint successfully read: 1098 reading restraint 1099 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 59 and name HB2 )) ((resid 60 and name HN )) 5.03 3.23 0.75 restraint successfully read: 1099 reading restraint 1100 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 59 and name HB1 )) ((resid 60 and name HN )) 5.03 3.23 0.75 restraint successfully read: 1100 reading restraint 1101 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HA )) ((resid 60 and name HB1 )) 2.63 0.83 0.39 restraint successfully read: 1101 reading restraint 1102 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HA )) ((resid 60 and name HB2 )) 3.02 1.22 0.45 restraint successfully read: 1102 reading restraint 1103 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HA )) ((resid 60 and name HD1 )) 4.59 2.79 0.69 restraint successfully read: 1103 reading restraint 1104 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HA )) ((resid 60 and name HE3 )) 4.58 2.78 0.69 restraint successfully read: 1104 reading restraint 1105 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HB1 )) ((resid 60 and name HD1 )) 3.83 2.03 0.57 restraint successfully read: 1105 reading restraint 1106 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HB1 )) ((resid 60 and name HE3 )) 4.21 2.41 0.63 restraint successfully read: 1106 reading restraint 1107 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HB2 )) ((resid 60 and name HD1 )) 3.87 2.07 0.58 restraint successfully read: 1107 reading restraint 1108 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HB2 )) ((resid 60 and name HE3 )) 4.02 2.22 0.60 restraint successfully read: 1108 reading restraint 1109 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HA )) ((resid 61 and name HG2* )) 3.10 1.30 0.47 restraint successfully read: 1109 reading restraint 1110 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HA )) ((resid 61 and name HG11 )) 3.36 1.56 0.50 restraint successfully read: 1110 reading restraint 1111 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HA )) ((resid 61 and name HD1* )) 3.40 1.60 0.51 restraint successfully read: 1111 reading restraint 1112 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HN )) ((resid 61 and name HG2* )) 3.69 1.89 0.55 restraint successfully read: 1112 reading restraint 1113 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 61 and name HG12 )) 3.26 1.46 0.49 restraint successfully read: 1113 reading restraint 1114 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 61 and name HG11 )) 3.47 1.67 0.52 restraint successfully read: 1114 reading restraint 1115 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 61 and name HD1* )) 3.27 1.47 0.49 restraint successfully read: 1115 reading restraint 1116 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HN )) ((resid 61 and name HG12 )) 5.93 4.13 0.89 restraint successfully read: 1116 reading restraint 1117 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HN )) ((resid 61 and name HG11 )) 6.00 4.20 0.90 restraint successfully read: 1117 reading restraint 1118 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HB )) ((resid 61 and name HD1* )) 3.11 1.31 0.47 restraint successfully read: 1118 reading restraint 1119 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB1 )) ((resid 61 and name HD1* )) 2.62 0.82 0.39 restraint successfully read: 1119 reading restraint 1120 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 63 and name HG1 )) 2.96 1.16 0.44 restraint successfully read: 1120 reading restraint 1121 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 67 and name HG12 )) 3.70 1.90 0.56 restraint successfully read: 1121 reading restraint 1122 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 66 and name HB1 )) 4.13 2.33 0.62 restraint successfully read: 1122 reading restraint 1123 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HN )) ((resid 90 and name HG12 )) 4.21 2.41 0.63 restraint successfully read: 1123 reading restraint 1124 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HN )) ((resid 90 and name HG11 )) 4.21 2.41 0.63 restraint successfully read: 1124 reading restraint 1125 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HN )) ((resid 63 and name HG2 )) 4.84 3.04 0.73 restraint successfully read: 1125 reading restraint 1126 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HN )) ((resid 63 and name HG1 )) 5.21 3.41 0.78 restraint successfully read: 1126 reading restraint 1127 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 63 and name HG2 )) 3.47 1.67 0.52 restraint successfully read: 1127 reading restraint 1128 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HB2 )) ((resid 63 and name HG1 )) 2.55 0.75 0.38 restraint successfully read: 1128 reading restraint 1129 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HB1 )) ((resid 63 and name HG2 )) 2.68 0.88 0.40 restraint successfully read: 1129 reading restraint 1130 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HA )) ((resid 67 and name HN )) 3.78 1.98 0.57 restraint successfully read: 1130 reading restraint 1131 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HA )) ((resid 67 and name HB )) 3.20 1.40 0.48 restraint successfully read: 1131 reading restraint 1132 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HA )) ((resid 66 and name HG2 )) 4.14 2.34 0.62 restraint successfully read: 1132 reading restraint 1133 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HA )) ((resid 70 and name HB2 )) 5.64 3.84 0.85 restraint successfully read: 1133 reading restraint 1134 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 58 and name HB2 )) 4.22 2.42 0.63 restraint successfully read: 1134 reading restraint 1135 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HB2 )) ((resid 67 and name HN )) 4.84 3.04 0.73 restraint successfully read: 1135 reading restraint 1136 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HG2 )) ((resid 67 and name HG12 )) 4.32 2.52 0.65 restraint successfully read: 1136 reading restraint 1137 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HA )) ((resid 66 and name HG1 )) 4.14 2.34 0.62 restraint successfully read: 1137 reading restraint 1138 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HG1 )) ((resid 67 and name HG12 )) 4.32 2.52 0.65 restraint successfully read: 1138 reading restraint 1139 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 66 and name HD2 )) 6.00 4.20 0.90 restraint successfully read: 1139 reading restraint 1140 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HD2 )) ((resid 67 and name HN )) 6.00 4.20 0.90 restraint successfully read: 1140 reading restraint 1141 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 66 and name HD1 )) 6.00 4.20 0.90 restraint successfully read: 1141 reading restraint 1142 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HD1 )) ((resid 67 and name HN )) 6.00 4.20 0.90 restraint successfully read: 1142 reading restraint 1143 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HA )) ((resid 70 and name HN )) 3.88 2.08 0.58 restraint successfully read: 1143 reading restraint 1144 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HA )) ((resid 67 and name HG12 )) 3.25 1.45 0.49 restraint successfully read: 1144 reading restraint 1145 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HA )) ((resid 70 and name HB2 )) 3.64 1.84 0.55 restraint successfully read: 1145 reading restraint 1146 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HB )) ((resid 67 and name HD1* )) 3.24 1.44 0.49 restraint successfully read: 1146 reading restraint 1147 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HA )) ((resid 67 and name HG2* )) 2.97 1.17 0.45 restraint successfully read: 1147 reading restraint 1148 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 67 and name HG11 )) 3.00 1.20 0.45 restraint successfully read: 1148 reading restraint 1149 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 67 and name HG12 )) 3.23 1.43 0.48 restraint successfully read: 1149 reading restraint 1150 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 68 and name HN )) 3.55 1.75 0.53 restraint successfully read: 1150 reading restraint 1151 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HN )) ((resid 67 and name HG11 )) 3.75 1.95 0.56 restraint successfully read: 1151 reading restraint 1152 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HA )) ((resid 67 and name HG11 )) 3.73 1.93 0.56 restraint successfully read: 1152 reading restraint 1153 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG11 )) ((resid 68 and name HN )) 5.10 3.30 0.77 restraint successfully read: 1153 reading restraint 1154 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG12 )) ((resid 68 and name HN )) 4.54 2.74 0.68 restraint successfully read: 1154 reading restraint 1155 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HA )) ((resid 67 and name HD1* )) 3.11 1.31 0.47 restraint successfully read: 1155 reading restraint 1156 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 67 and name HD1* )) 2.40 0.60 0.36 restraint successfully read: 1156 reading restraint 1157 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HD1* )) ((resid 68 and name HN )) 4.72 2.92 0.71 restraint successfully read: 1157 reading restraint 1158 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 68 and name HB2 )) 2.59 0.79 0.39 restraint successfully read: 1158 reading restraint 1159 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 72 and name HE21 )) 5.62 3.82 0.84 restraint successfully read: 1159 reading restraint 1160 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 71 and name HB2 )) 3.36 1.56 0.50 restraint successfully read: 1160 reading restraint 1161 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HB1 )) ((resid 68 and name HD22 )) 3.58 1.78 0.54 restraint successfully read: 1161 reading restraint 1162 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HA )) ((resid 72 and name HN )) 3.93 2.13 0.59 restraint successfully read: 1162 reading restraint 1163 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HA )) ((resid 72 and name HG1 )) 3.60 1.80 0.54 restraint successfully read: 1163 reading restraint 1164 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HA )) ((resid 69 and name HB )) 4.75 2.95 0.71 restraint successfully read: 1164 reading restraint 1165 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HN )) ((resid 69 and name HB )) 3.68 1.88 0.55 restraint successfully read: 1165 reading restraint 1166 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB1 )) ((resid 36 and name HD2* )) 3.11 1.31 0.47 restraint successfully read: 1166 reading restraint 1167 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HB )) ((resid 70 and name HN )) 3.95 2.15 0.59 restraint successfully read: 1167 reading restraint 1168 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HN )) ((resid 69 and name HG2* )) 3.26 1.46 0.49 restraint successfully read: 1168 reading restraint 1169 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HA )) ((resid 69 and name HG2* )) 3.20 1.40 0.48 restraint successfully read: 1169 reading restraint 1170 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HN )) ((resid 69 and name HG1* )) 2.77 0.97 0.42 restraint successfully read: 1170 reading restraint 1171 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HA )) ((resid 69 and name HG1* )) 2.82 1.02 0.42 restraint successfully read: 1171 reading restraint 1172 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HA )) ((resid 70 and name HG )) 3.82 2.02 0.57 restraint successfully read: 1172 reading restraint 1173 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HA )) ((resid 70 and name HB1 )) 4.37 2.57 0.66 restraint successfully read: 1173 reading restraint 1174 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HB1 )) ((resid 70 and name HD1* )) 3.68 1.88 0.55 restraint successfully read: 1174 reading restraint 1175 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HG )) ((resid 71 and name HN )) 4.83 3.03 0.72 restraint successfully read: 1175 reading restraint 1176 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HN )) ((resid 70 and name HD2* )) 4.08 2.28 0.61 restraint successfully read: 1176 reading restraint 1177 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HA )) ((resid 70 and name HD2* )) 2.96 1.16 0.44 restraint successfully read: 1177 reading restraint 1178 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HB1 )) ((resid 70 and name HD2* )) 3.29 1.49 0.49 restraint successfully read: 1178 reading restraint 1179 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HB2 )) ((resid 70 and name HD2* )) 3.57 1.77 0.54 restraint successfully read: 1179 reading restraint 1180 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB1 )) ((resid 70 and name HD2* )) 3.19 1.39 0.48 restraint successfully read: 1180 reading restraint 1181 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HD2* )) ((resid 71 and name HN )) 4.83 3.03 0.72 restraint successfully read: 1181 reading restraint 1182 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HA )) ((resid 70 and name HD1* )) 3.85 2.05 0.58 restraint successfully read: 1182 reading restraint 1183 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB2 )) ((resid 55 and name HD1* )) 3.37 1.57 0.51 restraint successfully read: 1183 reading restraint 1184 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 66 and name HB2 )) 3.84 2.04 0.58 restraint successfully read: 1184 reading restraint 1185 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HB2 )) ((resid 70 and name HD1* )) 3.27 1.47 0.49 restraint successfully read: 1185 reading restraint 1186 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB1 )) ((resid 70 and name HD1* )) 3.38 1.58 0.51 restraint successfully read: 1186 reading restraint 1187 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HA )) ((resid 71 and name HD22 )) 4.70 2.90 0.70 restraint successfully read: 1187 reading restraint 1188 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HA )) ((resid 74 and name HB )) 3.33 1.53 0.50 restraint successfully read: 1188 reading restraint 1189 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 71 and name HB1 )) 4.34 2.54 0.65 restraint successfully read: 1189 reading restraint 1190 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HB1 )) ((resid 71 and name HD21 )) 3.39 1.59 0.51 restraint successfully read: 1190 reading restraint 1191 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HB2 )) ((resid 71 and name HD21 )) 3.45 1.65 0.52 restraint successfully read: 1191 reading restraint 1192 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 72 and name HG2 )) 3.77 1.97 0.57 restraint successfully read: 1192 reading restraint 1193 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 72 and name HE22 )) 5.95 4.15 0.89 restraint successfully read: 1193 reading restraint 1194 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 99 and name HE* )) 5.55 3.75 0.83 restraint successfully read: 1194 reading restraint 1195 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 75 and name HN )) 4.12 2.32 0.62 restraint successfully read: 1195 reading restraint 1196 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 72 and name HB1 )) 2.75 0.95 0.41 restraint successfully read: 1196 reading restraint 1197 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HN )) ((resid 72 and name HB2 )) 3.63 1.83 0.54 restraint successfully read: 1197 reading restraint 1198 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HA )) ((resid 72 and name HB1 )) 4.47 2.67 0.67 restraint successfully read: 1198 reading restraint 1199 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB1 )) ((resid 99 and name HZ )) 4.28 2.48 0.64 restraint successfully read: 1199 reading restraint 1200 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HB1 )) ((resid 73 and name HN )) 4.10 2.30 0.62 restraint successfully read: 1200 reading restraint 1201 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HN )) ((resid 72 and name HG1 )) 3.44 1.64 0.52 restraint successfully read: 1201 reading restraint 1202 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 72 and name HG1 )) 3.97 2.17 0.60 restraint successfully read: 1202 reading restraint 1203 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HA )) ((resid 73 and name HB* )) 3.21 1.41 0.48 restraint successfully read: 1203 reading restraint 1204 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HN )) 4.02 2.22 0.60 restraint successfully read: 1204 reading restraint 1205 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HB )) 3.58 1.78 0.54 restraint successfully read: 1205 reading restraint 1206 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HB )) ((resid 75 and name HN )) 3.54 1.74 0.53 restraint successfully read: 1206 reading restraint 1207 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 22 and name HN )) 4.34 2.54 0.65 restraint successfully read: 1207 reading restraint 1208 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 78 and name HN )) 4.96 3.16 0.74 restraint successfully read: 1208 reading restraint 1209 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HA )) ((resid 74 and name HG2* )) 2.96 1.16 0.44 restraint successfully read: 1209 reading restraint 1210 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 76 and name HG1* )) 3.15 1.35 0.47 restraint successfully read: 1210 reading restraint 1211 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 78 and name HD21 )) 2.98 1.18 0.45 restraint successfully read: 1211 reading restraint 1212 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HA )) ((resid 78 and name HD21 )) 3.96 2.16 0.59 restraint successfully read: 1212 reading restraint 1213 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HA )) ((resid 75 and name HB1 )) 3.02 1.22 0.45 restraint successfully read: 1213 reading restraint 1214 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HA )) ((resid 75 and name HG2 )) 3.09 1.29 0.46 restraint successfully read: 1214 reading restraint 1215 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HA )) ((resid 75 and name HG1 )) 3.71 1.91 0.56 restraint successfully read: 1215 reading restraint 1216 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HA )) ((resid 78 and name HN )) 3.99 2.19 0.60 restraint successfully read: 1216 reading restraint 1217 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HA )) ((resid 78 and name HB1 )) 4.12 2.32 0.62 restraint successfully read: 1217 reading restraint 1218 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HA )) ((resid 78 and name HB2 )) 3.83 2.03 0.57 restraint successfully read: 1218 reading restraint 1219 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB1 )) ((resid 75 and name HG2 )) 2.78 0.98 0.42 restraint successfully read: 1219 reading restraint 1220 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HN )) ((resid 75 and name HG2 )) 3.48 1.68 0.52 restraint successfully read: 1220 reading restraint 1221 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HG2 )) ((resid 76 and name HN )) 5.03 3.23 0.75 restraint successfully read: 1221 reading restraint 1222 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HN )) ((resid 75 and name HG1 )) 3.39 1.59 0.51 restraint successfully read: 1222 reading restraint 1223 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB2 )) ((resid 75 and name HG1 )) 2.92 1.12 0.44 restraint successfully read: 1223 reading restraint 1224 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HG1 )) ((resid 76 and name HN )) 4.70 2.90 0.70 restraint successfully read: 1224 reading restraint 1225 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 76 and name HG2* )) 2.97 1.17 0.45 restraint successfully read: 1225 reading restraint 1226 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 79 and name HB2 )) 3.77 1.97 0.57 restraint successfully read: 1226 reading restraint 1227 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 79 and name HB1 )) 3.77 1.97 0.57 restraint successfully read: 1227 reading restraint 1228 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HA )) ((resid 76 and name HB )) 3.66 1.86 0.55 restraint successfully read: 1228 reading restraint 1229 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HN )) ((resid 76 and name HB )) 3.50 1.70 0.53 restraint successfully read: 1229 reading restraint 1230 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HN )) ((resid 76 and name HG2* )) 3.25 1.45 0.49 restraint successfully read: 1230 reading restraint 1231 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HN )) ((resid 76 and name HG1* )) 3.82 2.02 0.57 restraint successfully read: 1231 reading restraint 1232 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG1* )) ((resid 77 and name HN )) 3.58 1.78 0.54 restraint successfully read: 1232 reading restraint 1233 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HA )) ((resid 77 and name HG12 )) 3.74 1.94 0.56 restraint successfully read: 1233 reading restraint 1234 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HA )) ((resid 77 and name HG11 )) 3.88 2.08 0.58 restraint successfully read: 1234 reading restraint 1235 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HN )) ((resid 77 and name HG2* )) 3.87 2.07 0.58 restraint successfully read: 1235 reading restraint 1236 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HA )) ((resid 77 and name HG2* )) 3.62 1.82 0.54 restraint successfully read: 1236 reading restraint 1237 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HG2* )) ((resid 77 and name HG12 )) 3.72 1.92 0.56 restraint successfully read: 1237 reading restraint 1238 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HG2* )) ((resid 77 and name HG11 )) 3.92 2.12 0.59 restraint successfully read: 1238 reading restraint 1239 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HG2* )) ((resid 78 and name HN )) 4.60 2.80 0.69 restraint successfully read: 1239 reading restraint 1240 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HA )) ((resid 77 and name HD1* )) 3.96 2.16 0.59 restraint successfully read: 1240 reading restraint 1241 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HB )) ((resid 77 and name HD1* )) 3.52 1.72 0.53 restraint successfully read: 1241 reading restraint 1242 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HG2* )) ((resid 77 and name HD1* )) 3.00 1.20 0.45 restraint successfully read: 1242 reading restraint 1243 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HA )) ((resid 78 and name HD21 )) 4.42 2.62 0.66 restraint successfully read: 1243 reading restraint 1244 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HA )) ((resid 78 and name HD22 )) 4.78 2.98 0.72 restraint successfully read: 1244 reading restraint 1245 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HN )) ((resid 78 and name HB1 )) 4.04 2.24 0.61 restraint successfully read: 1245 reading restraint 1246 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HN )) ((resid 78 and name HB2 )) 4.06 2.26 0.61 restraint successfully read: 1246 reading restraint 1247 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HA )) ((resid 79 and name HD* )) 3.47 1.67 0.52 restraint successfully read: 1247 reading restraint 1248 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HA )) ((resid 80 and name HE3 )) 4.74 2.94 0.71 restraint successfully read: 1248 reading restraint 1249 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HA )) ((resid 96 and name HB1 )) 4.74 2.94 0.71 restraint successfully read: 1249 reading restraint 1250 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HA )) ((resid 96 and name HB2 )) 3.74 1.94 0.56 restraint successfully read: 1250 reading restraint 1251 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HN )) ((resid 93 and name HB* )) 3.27 1.47 0.49 restraint successfully read: 1251 reading restraint 1252 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HB1 )) ((resid 95 and name HN )) 4.13 2.33 0.62 restraint successfully read: 1252 reading restraint 1253 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HA )) ((resid 94 and name HG1 )) 3.29 1.49 0.49 restraint successfully read: 1253 reading restraint 1254 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HB )) ((resid 94 and name HG1 )) 3.29 1.49 0.49 restraint successfully read: 1254 reading restraint 1255 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HG1 )) ((resid 95 and name HN )) 4.63 2.83 0.69 restraint successfully read: 1255 reading restraint 1256 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HA )) ((resid 94 and name HG2 )) 3.18 1.38 0.48 restraint successfully read: 1256 reading restraint 1257 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HG2 )) ((resid 95 and name HN )) 5.08 3.28 0.76 restraint successfully read: 1257 reading restraint 1258 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HN )) ((resid 98 and name HG1 )) 5.35 3.55 0.80 restraint successfully read: 1258 reading restraint 1259 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HA )) ((resid 100 and name HD1 )) 3.07 1.27 0.46 restraint successfully read: 1259 reading restraint 1260 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HA )) ((resid 100 and name HD2 )) 3.01 1.21 0.45 restraint successfully read: 1260 reading restraint 1261 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 100 and name HB1 )) ((resid 101 and name HN )) 4.49 2.69 0.67 restraint successfully read: 1261 reading restraint 1262 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 100 and name HB2 )) ((resid 101 and name HN )) 3.96 2.16 0.59 restraint successfully read: 1262 reading restraint 1263 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HA )) ((resid 101 and name HB1 )) 2.87 1.07 0.43 restraint successfully read: 1263 reading restraint 1264 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HA )) ((resid 101 and name HG2 )) 2.66 0.86 0.40 restraint successfully read: 1264 reading restraint 1265 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HA )) ((resid 102 and name HN )) 3.54 1.74 0.53 restraint successfully read: 1265 reading restraint 1266 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HB1 )) ((resid 102 and name HN )) 4.56 2.76 0.68 restraint successfully read: 1266 reading restraint 1267 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 94 and name HB1 )) ((resid 94 and name HG2 )) 2.86 1.06 0.43 restraint successfully read: 1267 reading restraint 1268 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HB2 )) ((resid 102 and name HN )) 3.75 1.95 0.56 restraint successfully read: 1268 reading restraint 1269 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HB1 )) ((resid 101 and name HG2 )) 2.55 0.75 0.38 restraint successfully read: 1269 reading restraint 1270 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HB2 )) ((resid 101 and name HG1 )) 2.44 0.64 0.37 restraint successfully read: 1270 reading restraint 1271 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HA )) ((resid 102 and name HG1* )) 3.69 1.89 0.55 restraint successfully read: 1271 reading restraint 1272 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HA )) ((resid 102 and name HG2* )) 3.13 1.33 0.47 restraint successfully read: 1272 reading restraint 1273 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HA )) ((resid 103 and name HN )) 3.47 1.67 0.52 restraint successfully read: 1273 reading restraint 1274 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HN )) ((resid 102 and name HG1* )) 4.38 2.58 0.66 restraint successfully read: 1274 reading restraint 1275 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HG1* )) ((resid 103 and name HN )) 3.91 2.11 0.59 restraint successfully read: 1275 reading restraint 1276 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HN )) ((resid 102 and name HG2* )) 3.30 1.50 0.50 restraint successfully read: 1276 reading restraint 1277 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD2* )) ((resid 18 and name HN )) 3.72 1.92 0.56 restraint successfully read: 1277 reading restraint 1278 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HA )) ((resid 103 and name HG1* )) 2.94 1.14 0.44 restraint successfully read: 1278 reading restraint 1279 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HA )) ((resid 103 and name HG2* )) 3.20 1.40 0.48 restraint successfully read: 1279 reading restraint 1280 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HN )) ((resid 103 and name HB )) 3.85 2.05 0.58 restraint successfully read: 1280 reading restraint 1281 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HN )) ((resid 103 and name HG2* )) 3.36 1.56 0.50 restraint successfully read: 1281 reading restraint 1282 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 104 and name HA )) ((resid 104 and name HD* )) 4.80 3.00 0.72 restraint successfully read: 1282 reading restraint 1283 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 104 and name HA )) ((resid 105 and name HN )) 3.49 1.69 0.52 restraint successfully read: 1283 reading restraint 1284 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 105 and name HB2 )) ((resid 106 and name HN )) 4.66 2.86 0.70 restraint successfully read: 1284 reading restraint 1285 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 105 and name HB1 )) ((resid 106 and name HN )) 4.66 2.86 0.70 restraint successfully read: 1285 reading restraint 1286 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HB2 )) 3.01 1.21 0.45 restraint successfully read: 1286 reading restraint 1287 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HB1 )) 3.01 1.21 0.45 restraint successfully read: 1287 reading restraint 1288 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HD1* )) 3.48 1.68 0.52 restraint successfully read: 1288 reading restraint 1289 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HB2 )) ((resid 109 and name HD2* )) 3.19 1.39 0.48 restraint successfully read: 1289 reading restraint 1290 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HB1 )) ((resid 109 and name HD1* )) 3.31 1.51 0.50 restraint successfully read: 1290 reading restraint 1291 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HG )) 4.27 2.47 0.64 restraint successfully read: 1291 reading restraint 1292 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HG )) ((resid 103 and name HN )) 5.52 3.72 0.83 restraint successfully read: 1292 reading restraint 1293 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HG )) ((resid 110 and name HN )) 5.83 4.03 0.87 restraint successfully read: 1293 reading restraint 1294 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HB1 )) ((resid 109 and name HD2* )) 3.19 1.39 0.48 restraint successfully read: 1294 reading restraint 1295 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HB2 )) ((resid 109 and name HD1* )) 3.31 1.51 0.50 restraint successfully read: 1295 reading restraint 1296 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HA )) ((resid 56 and name HB2 )) 3.03 1.23 0.45 restraint successfully read: 1296 reading restraint 1297 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 110 and name HA )) ((resid 110 and name HG2 )) 3.31 1.51 0.50 restraint successfully read: 1297 reading restraint 1298 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 110 and name HA )) ((resid 110 and name HG1 )) 3.31 1.51 0.50 restraint successfully read: 1298 reading restraint 1299 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 110 and name HN )) ((resid 110 and name HB2 )) 3.68 1.88 0.55 restraint successfully read: 1299 reading restraint 1300 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 110 and name HN )) ((resid 110 and name HG1 )) 4.21 2.41 0.63 restraint successfully read: 1300 reading restraint 1301 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HG2 )) 4.25 2.45 0.64 restraint successfully read: 1301 reading restraint 1302 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HD2 )) 4.47 2.67 0.67 restraint successfully read: 1302 reading restraint 1303 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HE2 )) 5.00 3.20 0.75 restraint successfully read: 1303 reading restraint 1304 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HG1 )) 4.25 2.45 0.64 restraint successfully read: 1304 reading restraint 1305 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HD1 )) 4.47 2.67 0.67 restraint successfully read: 1305 reading restraint 1306 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB2 )) ((resid 69 and name HN )) 6.00 4.20 0.90 restraint successfully read: 1306 reading restraint 1307 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HE1 )) 5.00 3.20 0.75 restraint successfully read: 1307 reading restraint 1308 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB1 )) ((resid 52 and name HE2 )) 3.69 1.89 0.55 restraint successfully read: 1308 reading restraint 1309 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HN )) ((resid 85 and name HB2 )) 4.00 2.20 0.60 restraint successfully read: 1309 reading restraint 1310 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HA )) ((resid 86 and name HG2 )) 3.19 1.39 0.48 restraint successfully read: 1310 reading restraint 1311 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HA )) ((resid 86 and name HG1 )) 3.24 1.44 0.49 restraint successfully read: 1311 reading restraint 1312 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HN )) ((resid 75 and name HB2 )) 3.38 1.58 0.51 restraint successfully read: 1312 reading restraint 1313 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HN )) ((resid 86 and name HG2 )) 3.92 2.12 0.59 restraint successfully read: 1313 reading restraint 1314 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HG2 )) ((resid 87 and name HN )) 5.35 3.55 0.80 restraint successfully read: 1314 reading restraint 1315 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HG1 )) ((resid 87 and name HN )) 4.83 3.03 0.72 restraint successfully read: 1315 reading restraint 1316 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HA )) ((resid 87 and name HD21 )) 4.02 2.22 0.60 restraint successfully read: 1316 reading restraint 1317 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HA )) ((resid 88 and name HN )) 3.06 1.26 0.46 restraint successfully read: 1317 reading restraint 1318 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HB2 )) ((resid 87 and name HD21 )) 3.40 1.60 0.51 restraint successfully read: 1318 reading restraint 1319 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HB2 )) ((resid 88 and name HN )) 4.53 2.73 0.68 restraint successfully read: 1319 reading restraint 1320 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HN )) ((resid 87 and name HB1 )) 4.07 2.27 0.61 restraint successfully read: 1320 reading restraint 1321 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HB1 )) ((resid 88 and name HN )) 4.53 2.73 0.68 restraint successfully read: 1321 reading restraint 1322 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HA )) ((resid 88 and name HG2 )) 3.55 1.75 0.53 restraint successfully read: 1322 reading restraint 1323 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HA )) ((resid 88 and name HG1 )) 3.55 1.75 0.53 restraint successfully read: 1323 reading restraint 1324 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HN )) ((resid 88 and name HB2 )) 3.55 1.75 0.53 restraint successfully read: 1324 reading restraint 1325 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HN )) ((resid 88 and name HD2 )) 5.16 3.36 0.77 restraint successfully read: 1325 reading restraint 1326 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HN )) ((resid 88 and name HD1 )) 5.70 3.90 0.86 restraint successfully read: 1326 reading restraint 1327 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HA )) ((resid 88 and name HD1 )) 4.32 2.52 0.65 restraint successfully read: 1327 reading restraint 1328 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB1 )) ((resid 88 and name HD1 )) 3.11 1.31 0.47 restraint successfully read: 1328 reading restraint 1329 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB2 )) ((resid 88 and name HD2 )) 3.51 1.71 0.53 restraint successfully read: 1329 reading restraint 1330 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB2 )) ((resid 88 and name HD1 )) 3.79 1.99 0.57 restraint successfully read: 1330 reading restraint 1331 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HD2 )) ((resid 89 and name HN )) 6.00 4.20 0.90 restraint successfully read: 1331 reading restraint 1332 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HD1 )) ((resid 89 and name HN )) 6.00 4.20 0.90 restraint successfully read: 1332 reading restraint 1333 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB2 )) ((resid 88 and name HE2 )) 5.32 3.52 0.80 restraint successfully read: 1333 reading restraint 1334 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB2 )) ((resid 88 and name HE1 )) 5.32 3.52 0.80 restraint successfully read: 1334 reading restraint 1335 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HB2 )) ((resid 90 and name HN )) 4.93 3.13 0.74 restraint successfully read: 1335 reading restraint 1336 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HB1 )) ((resid 90 and name HN )) 4.93 3.13 0.74 restraint successfully read: 1336 reading restraint 1337 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HN )) ((resid 89 and name HG2 )) 5.09 3.29 0.76 restraint successfully read: 1337 reading restraint 1338 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HN )) ((resid 89 and name HG1 )) 5.09 3.29 0.76 restraint successfully read: 1338 reading restraint 1339 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HA )) ((resid 94 and name HG1 )) 6.00 4.20 0.90 restraint successfully read: 1339 reading restraint 1340 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HB )) ((resid 94 and name HB2 )) 4.95 3.15 0.74 restraint successfully read: 1340 reading restraint 1341 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HA )) ((resid 90 and name HG2* )) 3.83 2.03 0.57 restraint successfully read: 1341 reading restraint 1342 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HG2* )) ((resid 90 and name HG12 )) 4.04 2.24 0.61 restraint successfully read: 1342 reading restraint 1343 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG2* )) ((resid 28 and name HD1* )) 2.46 0.66 0.37 restraint successfully read: 1343 reading restraint 1344 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HD1* )) ((resid 94 and name HB2 )) 4.55 2.75 0.68 restraint successfully read: 1344 reading restraint 1345 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HG2* )) ((resid 94 and name HB1 )) 4.97 3.17 0.75 restraint successfully read: 1345 reading restraint 1346 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HN )) ((resid 90 and name HD1* )) 4.75 2.95 0.71 restraint successfully read: 1346 reading restraint 1347 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HA )) ((resid 90 and name HD1* )) 5.78 3.98 0.87 restraint successfully read: 1347 reading restraint 1348 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HB )) ((resid 90 and name HD1* )) 4.02 2.22 0.60 restraint successfully read: 1348 reading restraint 1349 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HA )) ((resid 99 and name HD* )) 3.41 1.61 0.51 restraint successfully read: 1349 reading restraint 1350 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB2 )) ((resid 104 and name HE* )) 4.61 2.81 0.69 restraint successfully read: 1350 reading restraint 1351 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HN )) ((resid 99 and name HB1 )) 4.00 2.20 0.60 restraint successfully read: 1351 reading restraint 1352 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB1 )) ((resid 104 and name HE* )) 4.42 2.62 0.66 restraint successfully read: 1352 reading restraint 1353 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HZ2 )) ((resid 80 and name HE3 )) 3.69 1.89 0.55 restraint successfully read: 1353 reading restraint 1354 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 59 and name HA )) ((resid 59 and name HD2 )) 4.24 2.44 0.64 restraint successfully read: 1354 reading restraint 1355 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HE3 )) ((resid 104 and name HE* )) 3.98 2.18 0.60 restraint successfully read: 1355 reading restraint 1356 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HB )) ((resid 60 and name HZ3 )) 4.03 2.23 0.60 restraint successfully read: 1356 reading restraint 1357 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 29 and name HN )) 4.31 2.51 0.65 restraint successfully read: 1357 reading restraint 1358 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 10 and name HZ )) 4.87 3.07 0.73 restraint successfully read: 1358 reading restraint 1359 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 60 and name HE3 )) 5.20 3.40 0.78 restraint successfully read: 1359 reading restraint 1360 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 60 and name HZ3 )) 3.39 1.59 0.51 restraint successfully read: 1360 reading restraint 1361 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 60 and name HH2 )) 3.91 2.11 0.59 restraint successfully read: 1361 reading restraint 1362 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 29 and name HG2* )) 3.09 1.29 0.46 restraint successfully read: 1362 reading restraint 1363 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 27 and name HB2 )) 3.55 1.75 0.53 restraint successfully read: 1363 reading restraint 1364 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 27 and name HG1 )) 3.81 2.01 0.57 restraint successfully read: 1364 reading restraint 1365 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 27 and name HA )) 3.51 1.71 0.53 restraint successfully read: 1365 reading restraint 1366 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HB )) ((resid 26 and name HB2 )) 3.38 1.58 0.51 restraint successfully read: 1366 reading restraint 1367 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 26 and name HB2 )) 3.98 2.18 0.60 restraint successfully read: 1367 reading restraint 1368 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 26 and name HB1 )) 4.37 2.57 0.66 restraint successfully read: 1368 reading restraint 1369 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG2* )) ((resid 103 and name HB )) 3.83 2.03 0.57 restraint successfully read: 1369 reading restraint 1370 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 11 and name HB )) 4.94 3.14 0.74 restraint successfully read: 1370 reading restraint 1371 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG2* )) ((resid 102 and name HA )) 4.31 2.51 0.65 restraint successfully read: 1371 reading restraint 1372 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 28 and name HA )) 4.64 2.84 0.70 restraint successfully read: 1372 reading restraint 1373 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 47 and name HA )) 4.82 3.02 0.72 restraint successfully read: 1373 reading restraint 1374 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 11 and name HD1* )) 4.59 2.79 0.69 restraint successfully read: 1374 reading restraint 1375 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD1* )) ((resid 55 and name HD2* )) 2.98 1.18 0.45 restraint successfully read: 1375 reading restraint 1376 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 76 and name HG2* )) 3.07 1.27 0.46 restraint successfully read: 1376 reading restraint 1377 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 102 and name HG1* )) 3.65 1.85 0.55 restraint successfully read: 1377 reading restraint 1378 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 76 and name HG1* )) 4.08 2.28 0.61 restraint successfully read: 1378 reading restraint 1379 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 72 and name HB2 )) 3.43 1.63 0.51 restraint successfully read: 1379 reading restraint 1380 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 72 and name HG1 )) 3.38 1.58 0.51 restraint successfully read: 1380 reading restraint 1381 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 69 and name HB )) 3.42 1.62 0.51 restraint successfully read: 1381 reading restraint 1382 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG2* )) ((resid 69 and name HB )) 3.64 1.84 0.55 restraint successfully read: 1382 reading restraint 1383 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 73 and name HA )) 3.13 1.33 0.47 restraint successfully read: 1383 reading restraint 1384 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 23 and name HA )) 4.17 2.37 0.63 restraint successfully read: 1384 reading restraint 1385 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 104 and name HA )) 4.53 2.73 0.68 restraint successfully read: 1385 reading restraint 1386 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HG )) ((resid 14 and name HG2* )) 3.44 1.64 0.52 restraint successfully read: 1386 reading restraint 1387 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 76 and name HB )) 3.93 2.13 0.59 restraint successfully read: 1387 reading restraint 1388 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 102 and name HG1* )) 2.99 1.19 0.45 restraint successfully read: 1388 reading restraint 1389 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD1* )) ((resid 39 and name HE* )) 5.07 3.27 0.76 restraint successfully read: 1389 reading restraint 1390 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD1* )) ((resid 41 and name HE* )) 4.88 3.08 0.73 restraint successfully read: 1390 reading restraint 1391 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 39 and name HE* )) 4.91 3.11 0.74 restraint successfully read: 1391 reading restraint 1392 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HB1 )) ((resid 41 and name HD* )) 4.12 2.32 0.62 restraint successfully read: 1392 reading restraint 1393 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HB2 )) ((resid 41 and name HD* )) 4.27 2.47 0.64 restraint successfully read: 1393 reading restraint 1394 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 42 and name HB1 )) 4.56 2.76 0.68 restraint successfully read: 1394 reading restraint 1395 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 77 and name HG12 )) 3.87 2.07 0.58 restraint successfully read: 1395 reading restraint 1396 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 21 and name HG2* )) 3.85 2.05 0.58 restraint successfully read: 1396 reading restraint 1397 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 21 and name HG2* )) 2.79 0.99 0.42 restraint successfully read: 1397 reading restraint 1398 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 22 and name HB* )) 4.12 2.32 0.62 restraint successfully read: 1398 reading restraint 1399 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 22 and name HB* )) 3.54 1.74 0.53 restraint successfully read: 1399 reading restraint 1400 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB2 )) ((resid 22 and name HB* )) 3.39 1.59 0.51 restraint successfully read: 1400 reading restraint 1401 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB1 )) ((resid 22 and name HB* )) 3.39 1.59 0.51 restraint successfully read: 1401 reading restraint 1402 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 41 and name HA )) 3.64 1.84 0.55 restraint successfully read: 1402 reading restraint 1403 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HA )) ((resid 41 and name HA )) 3.85 2.05 0.58 restraint successfully read: 1403 reading restraint 1404 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 39 and name HD* )) 3.45 1.65 0.52 restraint successfully read: 1404 reading restraint 1405 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 41 and name HD* )) 3.48 1.68 0.52 restraint successfully read: 1405 reading restraint 1406 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 23 and name HB )) 4.24 2.44 0.64 restraint successfully read: 1406 reading restraint 1407 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 77 and name HG12 )) 3.22 1.42 0.48 restraint successfully read: 1407 reading restraint 1408 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 23 and name HG2* )) 3.82 2.02 0.57 restraint successfully read: 1408 reading restraint 1409 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG12 )) ((resid 77 and name HG12 )) 4.56 2.76 0.68 restraint successfully read: 1409 reading restraint 1410 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG11 )) ((resid 47 and name HB* )) 3.74 1.94 0.56 restraint successfully read: 1410 reading restraint 1411 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HB* )) ((resid 39 and name HD* )) 4.48 2.68 0.67 restraint successfully read: 1411 reading restraint 1412 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HB* )) ((resid 25 and name HG2* )) 4.34 2.54 0.65 restraint successfully read: 1412 reading restraint 1413 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HB )) ((resid 55 and name HD2* )) 4.27 2.47 0.64 restraint successfully read: 1413 reading restraint 1414 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 23 and name HA )) 4.78 2.98 0.72 restraint successfully read: 1414 reading restraint 1415 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 51 and name HD1* )) 3.34 1.54 0.50 restraint successfully read: 1415 reading restraint 1416 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 36 and name HB1 )) 4.45 2.65 0.67 restraint successfully read: 1416 reading restraint 1417 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 27 and name HB2 )) 4.92 3.12 0.74 restraint successfully read: 1417 reading restraint 1418 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 27 and name HB1 )) 5.08 3.28 0.76 restraint successfully read: 1418 reading restraint 1419 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HB1 )) ((resid 102 and name HA )) 5.21 3.41 0.78 restraint successfully read: 1419 reading restraint 1420 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HD1* )) ((resid 33 and name HA )) 5.23 3.43 0.78 restraint successfully read: 1420 reading restraint 1421 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 28 and name HD1* )) 4.95 3.15 0.74 restraint successfully read: 1421 reading restraint 1422 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG1* )) ((resid 34 and name HB2 )) 4.45 2.65 0.67 restraint successfully read: 1422 reading restraint 1423 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB2 )) ((resid 29 and name HG2* )) 4.13 2.33 0.62 restraint successfully read: 1423 reading restraint 1424 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG1 )) ((resid 29 and name HG2* )) 3.42 1.62 0.51 restraint successfully read: 1424 reading restraint 1425 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG2 )) ((resid 29 and name HG2* )) 3.93 2.13 0.59 restraint successfully read: 1425 reading restraint 1426 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG1* )) ((resid 30 and name HA1 )) 3.95 2.15 0.59 restraint successfully read: 1426 reading restraint 1427 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG1* )) ((resid 30 and name HA2 )) 4.10 2.30 0.62 restraint successfully read: 1427 reading restraint 1428 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 30 and name HA2 )) ((resid 31 and name HA )) 5.42 3.62 0.81 restraint successfully read: 1428 reading restraint 1429 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HA )) ((resid 30 and name HA2 )) 4.92 3.12 0.74 restraint successfully read: 1429 reading restraint 1430 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HA )) ((resid 30 and name HA1 )) 4.75 2.95 0.71 restraint successfully read: 1430 reading restraint 1431 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 32 and name HA2 )) ((resid 33 and name HG2* )) 4.28 2.48 0.64 restraint successfully read: 1431 reading restraint 1432 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 33 and name HB )) 3.92 2.12 0.59 restraint successfully read: 1432 reading restraint 1433 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 33 and name HG2* )) 2.78 0.98 0.42 restraint successfully read: 1433 reading restraint 1434 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG2* )) ((resid 33 and name HG2* )) 3.10 1.30 0.47 restraint successfully read: 1434 reading restraint 1435 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HB1 )) ((resid 33 and name HB )) 3.73 1.93 0.56 restraint successfully read: 1435 reading restraint 1436 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HB1 )) ((resid 33 and name HG2* )) 3.97 2.17 0.60 restraint successfully read: 1436 reading restraint 1437 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HA )) ((resid 33 and name HG2* )) 2.95 1.15 0.44 restraint successfully read: 1437 reading restraint 1438 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HA )) ((resid 33 and name HA )) 3.27 1.47 0.49 restraint successfully read: 1438 reading restraint 1439 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG2* )) ((resid 33 and name HA )) 3.55 1.75 0.53 restraint successfully read: 1439 reading restraint 1440 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HB1 )) ((resid 33 and name HA )) 5.06 3.26 0.76 restraint successfully read: 1440 reading restraint 1441 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 34 and name HB1 )) 4.51 2.71 0.68 restraint successfully read: 1441 reading restraint 1442 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HB )) ((resid 34 and name HB1 )) 5.31 3.51 0.80 restraint successfully read: 1442 reading restraint 1443 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG2* )) ((resid 34 and name HB1 )) 2.98 1.18 0.45 restraint successfully read: 1443 reading restraint 1444 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 36 and name HD2* )) 3.20 1.40 0.48 restraint successfully read: 1444 reading restraint 1445 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 36 and name HD2* )) 3.41 1.61 0.51 restraint successfully read: 1445 reading restraint 1446 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 60 and name HZ2 )) 3.03 1.23 0.45 restraint successfully read: 1446 reading restraint 1447 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 36 and name HD1* )) 3.34 1.54 0.50 restraint successfully read: 1447 reading restraint 1448 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 60 and name HH2 )) 3.51 1.71 0.53 restraint successfully read: 1448 reading restraint 1449 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 36 and name HD1* )) 4.11 2.31 0.62 restraint successfully read: 1449 reading restraint 1450 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 36 and name HB2 )) 3.70 1.90 0.56 restraint successfully read: 1450 reading restraint 1451 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 36 and name HB1 )) 3.68 1.88 0.55 restraint successfully read: 1451 reading restraint 1452 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 36 and name HD2* )) 2.70 0.90 0.41 restraint successfully read: 1452 reading restraint 1453 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD2* )) ((resid 55 and name HD2* )) 2.88 1.08 0.43 restraint successfully read: 1453 reading restraint 1454 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD2* )) ((resid 61 and name HD1* )) 3.14 1.34 0.47 restraint successfully read: 1454 reading restraint 1455 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 55 and name HD2* )) 3.70 1.90 0.56 restraint successfully read: 1455 reading restraint 1456 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 61 and name HD1* )) 3.19 1.39 0.48 restraint successfully read: 1456 reading restraint 1457 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB1 )) ((resid 36 and name HD1* )) 3.18 1.38 0.48 restraint successfully read: 1457 reading restraint 1458 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG1 )) ((resid 36 and name HD1* )) 4.37 2.57 0.66 restraint successfully read: 1458 reading restraint 1459 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 51 and name HD1* )) 2.79 0.99 0.42 restraint successfully read: 1459 reading restraint 1460 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 55 and name HD2* )) 3.08 1.28 0.46 restraint successfully read: 1460 reading restraint 1461 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 55 and name HD1* )) 4.34 2.54 0.65 restraint successfully read: 1461 reading restraint 1462 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 37 and name HG2* )) 3.99 2.19 0.60 restraint successfully read: 1462 reading restraint 1463 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HB2 )) ((resid 37 and name HG2* )) 4.51 2.71 0.68 restraint successfully read: 1463 reading restraint 1464 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HG )) ((resid 37 and name HG2* )) 3.34 1.54 0.50 restraint successfully read: 1464 reading restraint 1465 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HB )) ((resid 37 and name HG2* )) 3.08 1.28 0.46 restraint successfully read: 1465 reading restraint 1466 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HB1 )) ((resid 37 and name HG2* )) 3.46 1.66 0.52 restraint successfully read: 1466 reading restraint 1467 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 40 and name HZ )) 4.49 2.69 0.67 restraint successfully read: 1467 reading restraint 1468 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HN )) ((resid 37 and name HG2* )) 4.13 2.33 0.62 restraint successfully read: 1468 reading restraint 1469 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HD* )) ((resid 44 and name HG2 )) 6.00 4.20 0.90 restraint successfully read: 1469 reading restraint 1470 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HD* )) ((resid 44 and name HG1 )) 6.00 4.20 0.90 restraint successfully read: 1470 reading restraint 1471 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HB* )) ((resid 47 and name HA )) 4.73 2.93 0.71 restraint successfully read: 1471 reading restraint 1472 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HB* )) ((resid 46 and name HA )) 4.62 2.82 0.69 restraint successfully read: 1472 reading restraint 1473 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HB2 )) ((resid 45 and name HB* )) 4.85 3.05 0.73 restraint successfully read: 1473 reading restraint 1474 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HB2 )) ((resid 45 and name HB* )) 5.22 3.42 0.78 restraint successfully read: 1474 reading restraint 1475 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HB1 )) ((resid 45 and name HB* )) 5.60 3.80 0.84 restraint successfully read: 1475 reading restraint 1476 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HB* )) ((resid 47 and name HN )) 4.87 3.07 0.73 restraint successfully read: 1476 reading restraint 1477 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG12 )) ((resid 47 and name HB* )) 3.46 1.66 0.52 restraint successfully read: 1477 reading restraint 1478 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HB* )) ((resid 50 and name HB2 )) 4.29 2.49 0.64 restraint successfully read: 1478 reading restraint 1479 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HB2 )) ((resid 47 and name HB* )) 3.66 1.86 0.55 restraint successfully read: 1479 reading restraint 1480 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HB1 )) ((resid 47 and name HB* )) 3.40 1.60 0.51 restraint successfully read: 1480 reading restraint 1481 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HB1 )) ((resid 47 and name HB* )) 3.50 1.70 0.53 restraint successfully read: 1481 reading restraint 1482 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HA )) ((resid 47 and name HB* )) 4.25 2.45 0.64 restraint successfully read: 1482 reading restraint 1483 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HN )) ((resid 47 and name HB* )) 5.37 3.57 0.81 restraint successfully read: 1483 reading restraint 1484 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HN )) ((resid 47 and name HB* )) 5.69 3.89 0.85 restraint successfully read: 1484 reading restraint 1485 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE3 )) ((resid 49 and name HA )) 3.75 1.95 0.56 restraint successfully read: 1485 reading restraint 1486 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 53 and name HN )) 5.25 3.45 0.79 restraint successfully read: 1486 reading restraint 1487 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HB )) ((resid 51 and name HD2* )) 4.39 2.59 0.66 restraint successfully read: 1487 reading restraint 1488 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG11 )) ((resid 51 and name HD2* )) 4.87 3.07 0.73 restraint successfully read: 1488 reading restraint 1489 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 51 and name HA )) 3.58 1.78 0.54 restraint successfully read: 1489 reading restraint 1490 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 51 and name HD2* )) 5.37 3.57 0.81 restraint successfully read: 1490 reading restraint 1491 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB2 )) ((resid 70 and name HD2* )) 4.69 2.89 0.70 restraint successfully read: 1491 reading restraint 1492 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HD2 )) ((resid 70 and name HD1* )) 3.98 2.18 0.60 restraint successfully read: 1492 reading restraint 1493 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HB2 )) ((resid 72 and name HE21 )) 3.64 1.84 0.55 restraint successfully read: 1493 reading restraint 1494 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 54 and name HB2 )) 4.37 2.57 0.66 restraint successfully read: 1494 reading restraint 1495 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HZ )) ((resid 54 and name HB2 )) 4.77 2.97 0.72 restraint successfully read: 1495 reading restraint 1496 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HZ )) ((resid 54 and name HG2 )) 3.48 1.68 0.52 restraint successfully read: 1496 reading restraint 1497 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HZ )) ((resid 54 and name HG1 )) 3.31 1.51 0.50 restraint successfully read: 1497 reading restraint 1498 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 54 and name HA )) 4.79 2.99 0.72 restraint successfully read: 1498 reading restraint 1499 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 54 and name HG2 )) 4.09 2.29 0.61 restraint successfully read: 1499 reading restraint 1500 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 54 and name HG1 )) 3.24 1.44 0.49 restraint successfully read: 1500 reading restraint 1501 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD1* )) ((resid 54 and name HG1 )) 4.99 3.19 0.75 restraint successfully read: 1501 reading restraint 1502 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HG )) ((resid 55 and name HD1* )) 3.17 1.37 0.48 restraint successfully read: 1502 reading restraint 1503 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 61 and name HD1* )) 3.69 1.89 0.55 restraint successfully read: 1503 reading restraint 1504 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HB1 )) ((resid 57 and name HB* )) 4.82 3.02 0.72 restraint successfully read: 1504 reading restraint 1505 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HB2 )) ((resid 57 and name HB* )) 5.09 3.29 0.76 restraint successfully read: 1505 reading restraint 1506 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HA )) ((resid 62 and name HB* )) 3.96 2.16 0.59 restraint successfully read: 1506 reading restraint 1507 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 66 and name HB1 )) 4.11 2.31 0.62 restraint successfully read: 1507 reading restraint 1508 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 66 and name HB2 )) 3.20 1.40 0.48 restraint successfully read: 1508 reading restraint 1509 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB2 )) ((resid 61 and name HD1* )) 3.39 1.59 0.51 restraint successfully read: 1509 reading restraint 1510 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 61 and name HD1* )) 4.22 2.42 0.63 restraint successfully read: 1510 reading restraint 1511 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 61 and name HD1* )) 3.68 1.88 0.55 restraint successfully read: 1511 reading restraint 1512 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 65 and name HN )) 4.51 2.71 0.68 restraint successfully read: 1512 reading restraint 1513 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 61 and name HG2* )) 4.49 2.69 0.67 restraint successfully read: 1513 reading restraint 1514 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 65 and name HB1 )) 4.04 2.24 0.61 restraint successfully read: 1514 reading restraint 1515 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 64 and name HB* )) 3.57 1.77 0.54 restraint successfully read: 1515 reading restraint 1516 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 62 and name HB* )) 3.85 2.05 0.58 restraint successfully read: 1516 reading restraint 1517 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG2 )) ((resid 67 and name HG2* )) 4.37 2.57 0.66 restraint successfully read: 1517 reading restraint 1518 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG2 )) ((resid 67 and name HG12 )) 3.57 1.77 0.54 restraint successfully read: 1518 reading restraint 1519 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG1 )) ((resid 67 and name HG12 )) 3.86 2.06 0.58 restraint successfully read: 1519 reading restraint 1520 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG2 )) ((resid 67 and name HB )) 3.89 2.09 0.58 restraint successfully read: 1520 reading restraint 1521 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG2 )) ((resid 64 and name HB* )) 4.16 2.36 0.62 restraint successfully read: 1521 reading restraint 1522 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 66 and name HA )) 3.90 2.10 0.59 restraint successfully read: 1522 reading restraint 1523 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HA )) ((resid 70 and name HD1* )) 3.45 1.65 0.52 restraint successfully read: 1523 reading restraint 1524 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HB* )) ((resid 67 and name HG2* )) 4.73 2.93 0.71 restraint successfully read: 1524 reading restraint 1525 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HG1 )) ((resid 67 and name HD1* )) 3.73 1.93 0.56 restraint successfully read: 1525 reading restraint 1526 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HD1* )) ((resid 70 and name HD1* )) 3.42 1.62 0.51 restraint successfully read: 1526 reading restraint 1527 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HD1* )) ((resid 70 and name HB2 )) 3.96 2.16 0.59 restraint successfully read: 1527 reading restraint 1528 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 68 and name HB2 )) 4.40 2.60 0.66 restraint successfully read: 1528 reading restraint 1529 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HA )) ((resid 67 and name HG2* )) 3.88 2.08 0.58 restraint successfully read: 1529 reading restraint 1530 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 68 and name HA )) 3.79 1.99 0.57 restraint successfully read: 1530 reading restraint 1531 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 71 and name HD22 )) 3.17 1.37 0.48 restraint successfully read: 1531 reading restraint 1532 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 71 and name HD21 )) 3.40 1.60 0.51 restraint successfully read: 1532 reading restraint 1533 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HN )) ((resid 68 and name HB1 )) 4.54 2.74 0.68 restraint successfully read: 1533 reading restraint 1534 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HB1 )) ((resid 69 and name HG1* )) 3.57 1.77 0.54 restraint successfully read: 1534 reading restraint 1535 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HB1 )) ((resid 69 and name HG2* )) 4.39 2.59 0.66 restraint successfully read: 1535 reading restraint 1536 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 69 and name HG2* )) 2.63 0.83 0.39 restraint successfully read: 1536 reading restraint 1537 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 69 and name HG1* )) 3.55 1.75 0.53 restraint successfully read: 1537 reading restraint 1538 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB1 )) ((resid 69 and name HG1* )) 3.29 1.49 0.49 restraint successfully read: 1538 reading restraint 1539 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB2 )) ((resid 69 and name HG1* )) 3.43 1.63 0.51 restraint successfully read: 1539 reading restraint 1540 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HA )) ((resid 69 and name HG1* )) 3.78 1.98 0.57 restraint successfully read: 1540 reading restraint 1541 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HA )) ((resid 69 and name HG2* )) 3.59 1.79 0.54 restraint successfully read: 1541 reading restraint 1542 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HD22 )) ((resid 69 and name HG1* )) 3.28 1.48 0.49 restraint successfully read: 1542 reading restraint 1543 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG2* )) ((resid 71 and name HN )) 4.48 2.68 0.67 restraint successfully read: 1543 reading restraint 1544 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 70 and name HD2* )) 4.14 2.34 0.62 restraint successfully read: 1544 reading restraint 1545 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 70 and name HD2* )) 3.34 1.54 0.50 restraint successfully read: 1545 reading restraint 1546 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD2* )) ((resid 70 and name HA )) 4.06 2.26 0.61 restraint successfully read: 1546 reading restraint 1547 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD1* )) ((resid 70 and name HD2* )) 3.66 1.86 0.55 restraint successfully read: 1547 reading restraint 1548 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HG )) ((resid 70 and name HD2* )) 3.28 1.48 0.49 restraint successfully read: 1548 reading restraint 1549 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD1* )) ((resid 55 and name HD1* )) 2.80 1.00 0.42 restraint successfully read: 1549 reading restraint 1550 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 72 and name HB1 )) 4.45 2.65 0.67 restraint successfully read: 1550 reading restraint 1551 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HD1 )) ((resid 73 and name HB* )) 3.27 1.47 0.49 restraint successfully read: 1551 reading restraint 1552 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 78 and name HD22 )) 2.95 1.15 0.44 restraint successfully read: 1552 reading restraint 1553 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 16 and name HE3 )) 3.54 1.74 0.53 restraint successfully read: 1553 reading restraint 1554 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HN )) ((resid 74 and name HB )) 5.02 3.22 0.75 restraint successfully read: 1554 reading restraint 1555 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 73 and name HA )) 3.56 1.76 0.53 restraint successfully read: 1555 reading restraint 1556 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 73 and name HA )) 4.45 2.65 0.67 restraint successfully read: 1556 reading restraint 1557 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 73 and name HB* )) 2.90 1.10 0.44 restraint successfully read: 1557 reading restraint 1558 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 73 and name HB* )) 3.20 1.40 0.48 restraint successfully read: 1558 reading restraint 1559 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HB* )) ((resid 77 and name HD1* )) 3.69 1.89 0.55 restraint successfully read: 1559 reading restraint 1560 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD2* )) ((resid 73 and name HB* )) 3.06 1.26 0.46 restraint successfully read: 1560 reading restraint 1561 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HD2* )) ((resid 73 and name HB* )) 3.69 1.89 0.55 restraint successfully read: 1561 reading restraint 1562 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HD1* )) 3.63 1.83 0.54 restraint successfully read: 1562 reading restraint 1563 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HB* )) ((resid 74 and name HA )) 3.81 2.01 0.57 restraint successfully read: 1563 reading restraint 1564 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG2* )) ((resid 76 and name HG1* )) 3.16 1.36 0.47 restraint successfully read: 1564 reading restraint 1565 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE1 )) ((resid 74 and name HA )) 4.89 3.09 0.73 restraint successfully read: 1565 reading restraint 1566 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 102 and name HG1* )) 2.40 0.60 0.36 restraint successfully read: 1566 reading restraint 1567 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HD1 )) ((resid 77 and name HD1* )) 3.89 2.09 0.58 restraint successfully read: 1567 reading restraint 1568 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 77 and name HD1* )) 3.90 2.10 0.59 restraint successfully read: 1568 reading restraint 1569 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HB1 )) ((resid 77 and name HD1* )) 4.60 2.80 0.69 restraint successfully read: 1569 reading restraint 1570 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HB2 )) ((resid 77 and name HD1* )) 3.63 1.83 0.54 restraint successfully read: 1570 reading restraint 1571 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 77 and name HA )) 3.64 1.84 0.55 restraint successfully read: 1571 reading restraint 1572 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG11 )) ((resid 77 and name HD1* )) 4.72 2.92 0.71 restraint successfully read: 1572 reading restraint 1573 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HG2* )) ((resid 78 and name HA )) 3.99 2.19 0.60 restraint successfully read: 1573 reading restraint 1574 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB2 )) ((resid 99 and name HZ )) 4.55 2.75 0.68 restraint successfully read: 1574 reading restraint 1575 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HB* )) ((resid 94 and name HG1 )) 3.66 1.86 0.55 restraint successfully read: 1575 reading restraint 1576 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 95 and name HA )) 4.68 2.88 0.70 restraint successfully read: 1576 reading restraint 1577 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HA )) ((resid 99 and name HD* )) 4.95 3.15 0.74 restraint successfully read: 1577 reading restraint 1578 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HD1* )) ((resid 95 and name HA )) 3.71 1.91 0.56 restraint successfully read: 1578 reading restraint 1579 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HA )) ((resid 98 and name HB1 )) 4.25 2.45 0.64 restraint successfully read: 1579 reading restraint 1580 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HB )) ((resid 102 and name HG1* )) 4.40 2.60 0.66 restraint successfully read: 1580 reading restraint 1581 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HA )) ((resid 104 and name HN )) 3.34 1.54 0.50 restraint successfully read: 1581 reading restraint 1582 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HN )) ((resid 103 and name HB )) 4.04 2.24 0.61 restraint successfully read: 1582 reading restraint 1583 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG2 )) ((resid 103 and name HG1* )) 3.41 1.61 0.51 restraint successfully read: 1583 reading restraint 1584 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG2 )) ((resid 103 and name HG2* )) 3.62 1.82 0.54 restraint successfully read: 1584 reading restraint 1585 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG2 )) ((resid 103 and name HB )) 3.90 2.10 0.59 restraint successfully read: 1585 reading restraint 1586 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG1 )) ((resid 24 and name HB* )) 3.86 2.06 0.58 restraint successfully read: 1586 reading restraint 1587 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 77 and name HD1* )) 2.69 0.89 0.40 restraint successfully read: 1587 reading restraint 1588 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 36 and name HN )) 3.88 2.08 0.58 restraint successfully read: 1588 reading restraint 1589 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 35 and name HA )) 3.64 1.84 0.55 restraint successfully read: 1589 reading restraint 1590 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG12 )) ((resid 28 and name HD1* )) 2.91 1.11 0.44 restraint successfully read: 1590 reading restraint 1591 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG11 )) ((resid 28 and name HD1* )) 3.21 1.41 0.48 restraint successfully read: 1591 reading restraint 1592 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HN )) ((resid 29 and name HG2* )) 4.65 2.85 0.70 restraint successfully read: 1592 reading restraint 1593 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HN )) ((resid 33 and name HG2* )) 4.10 2.30 0.62 restraint successfully read: 1593 reading restraint 1594 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG1 )) ((resid 34 and name HB2 )) 4.01 2.21 0.60 restraint successfully read: 1594 reading restraint 1595 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB1 )) ((resid 36 and name HG )) 4.77 2.97 0.72 restraint successfully read: 1595 reading restraint 1596 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HA )) ((resid 56 and name HN )) 4.78 2.98 0.72 restraint successfully read: 1596 reading restraint 1597 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HA )) ((resid 65 and name HN )) 5.05 3.25 0.76 restraint successfully read: 1597 reading restraint 1598 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HB2 )) ((resid 57 and name HA )) 5.16 3.36 0.77 restraint successfully read: 1598 reading restraint 1599 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HA )) ((resid 63 and name HB1 )) 5.59 3.79 0.84 restraint successfully read: 1599 reading restraint 1600 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG2* )) ((resid 70 and name HD2* )) 3.75 1.95 0.56 restraint successfully read: 1600 reading restraint 1601 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HG1 )) ((resid 73 and name HA )) 5.67 3.87 0.85 restraint successfully read: 1601 reading restraint 1602 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HA )) ((resid 100 and name HB1 )) 5.43 3.63 0.81 restraint successfully read: 1602 reading restraint 1603 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HG1* )) ((resid 104 and name HE* )) 4.22 2.42 0.63 restraint successfully read: 1603 reading restraint 1604 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HA )) ((resid 103 and name HG2* )) 3.81 2.01 0.57 restraint successfully read: 1604 reading restraint 1605 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 20 and name HB1 )) 4.31 2.51 0.65 restraint successfully read: 1605 reading restraint 1606 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 20 and name HB2 )) 5.02 3.22 0.75 restraint successfully read: 1606 reading restraint 1607 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 5 and name HA )) ((resid 6 and name HB )) 4.93 3.13 0.74 restraint successfully read: 1607 reading restraint 1608 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 5 and name HG2* )) ((resid 6 and name HA )) 5.14 3.34 0.77 restraint successfully read: 1608 reading restraint 1609 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 5 and name HA )) ((resid 6 and name HA )) 4.45 2.65 0.67 restraint successfully read: 1609 reading restraint 1610 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HA )) ((resid 7 and name HA )) 4.96 3.16 0.74 restraint successfully read: 1610 reading restraint 1611 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 7 and name HA )) ((resid 8 and name HN )) 3.01 1.21 0.45 restraint successfully read: 1611 reading restraint 1612 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG1* )) ((resid 7 and name HA )) 4.69 2.89 0.70 restraint successfully read: 1612 reading restraint 1613 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG2* )) ((resid 7 and name HA )) 4.69 2.89 0.70 restraint successfully read: 1613 reading restraint 1614 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HA )) ((resid 9 and name HB2 )) 5.48 3.68 0.82 restraint successfully read: 1614 reading restraint 1615 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HA )) ((resid 9 and name HB1 )) 5.48 3.68 0.82 restraint successfully read: 1615 reading restraint 1616 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 27 and name HA )) 4.17 2.37 0.63 restraint successfully read: 1616 reading restraint 1617 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG1* )) ((resid 8 and name HB )) 5.55 3.75 0.83 restraint successfully read: 1617 reading restraint 1618 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG2* )) ((resid 8 and name HB )) 5.55 3.75 0.83 restraint successfully read: 1618 reading restraint 1619 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 28 and name HB )) 4.04 2.24 0.61 restraint successfully read: 1619 reading restraint 1620 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 27 and name HG2 )) 4.71 2.91 0.71 restraint successfully read: 1620 reading restraint 1621 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HB )) ((resid 10 and name HD* )) 5.45 3.65 0.82 restraint successfully read: 1621 reading restraint 1622 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HA )) ((resid 10 and name HD* )) 3.99 2.19 0.60 restraint successfully read: 1622 reading restraint 1623 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HN )) ((resid 21 and name HA )) 4.83 3.03 0.72 restraint successfully read: 1623 reading restraint 1624 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HA )) ((resid 10 and name HA )) 4.70 2.90 0.70 restraint successfully read: 1624 reading restraint 1625 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HA )) ((resid 28 and name HB )) 4.27 2.47 0.64 restraint successfully read: 1625 reading restraint 1626 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 21 and name HA )) 3.86 2.06 0.58 restraint successfully read: 1626 reading restraint 1627 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 27 and name HB1 )) 5.47 3.67 0.82 restraint successfully read: 1627 reading restraint 1628 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 28 and name HB )) 4.62 2.82 0.69 restraint successfully read: 1628 reading restraint 1629 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 25 and name HG1* )) 4.57 2.77 0.69 restraint successfully read: 1629 reading restraint 1630 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 28 and name HG12 )) 4.98 3.18 0.75 restraint successfully read: 1630 reading restraint 1631 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 36 and name HD2* )) 4.43 2.63 0.66 restraint successfully read: 1631 reading restraint 1632 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB1 )) ((resid 36 and name HD2* )) 4.07 2.27 0.61 restraint successfully read: 1632 reading restraint 1633 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HG1 )) ((resid 52 and name HE2 )) 3.23 1.43 0.48 restraint successfully read: 1633 reading restraint 1634 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 25 and name HG2* )) 5.29 3.49 0.79 restraint successfully read: 1634 reading restraint 1635 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 27 and name HN )) 4.90 3.10 0.74 restraint successfully read: 1635 reading restraint 1636 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 11 and name HG2* )) 5.80 4.00 0.87 restraint successfully read: 1636 reading restraint 1637 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG2* )) ((resid 13 and name HN )) 4.97 3.17 0.75 restraint successfully read: 1637 reading restraint 1638 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG12 )) ((resid 28 and name HN )) 5.21 3.41 0.78 restraint successfully read: 1638 reading restraint 1639 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG11 )) ((resid 28 and name HN )) 4.54 2.74 0.68 restraint successfully read: 1639 reading restraint 1640 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 28 and name HN )) 4.69 2.89 0.70 restraint successfully read: 1640 reading restraint 1641 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 48 and name HN )) 3.95 2.15 0.59 restraint successfully read: 1641 reading restraint 1642 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 48 and name HD1 )) 4.40 2.60 0.66 restraint successfully read: 1642 reading restraint 1643 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG11 )) ((resid 28 and name HA )) 6.00 4.20 0.90 restraint successfully read: 1643 reading restraint 1644 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG12 )) ((resid 28 and name HA )) 6.00 4.20 0.90 restraint successfully read: 1644 reading restraint 1645 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HB )) ((resid 13 and name HG2 )) 4.93 3.13 0.74 restraint successfully read: 1645 reading restraint 1646 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HB )) ((resid 13 and name HG1 )) 5.36 3.56 0.80 restraint successfully read: 1646 reading restraint 1647 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HA )) ((resid 12 and name HB2 )) 4.89 3.09 0.73 restraint successfully read: 1647 reading restraint 1648 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HB )) ((resid 103 and name HB )) 5.49 3.69 0.82 restraint successfully read: 1648 reading restraint 1649 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HA )) ((resid 12 and name HB1 )) 4.98 3.18 0.75 restraint successfully read: 1649 reading restraint 1650 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG2* )) ((resid 28 and name HD1* )) 3.72 1.92 0.56 restraint successfully read: 1650 reading restraint 1651 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG12 )) ((resid 28 and name HG11 )) 3.93 2.13 0.59 restraint successfully read: 1651 reading restraint 1652 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 51 and name HD2* )) 4.83 3.03 0.72 restraint successfully read: 1652 reading restraint 1653 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 102 and name HG1* )) 5.12 3.32 0.77 restraint successfully read: 1653 reading restraint 1654 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB1 )) ((resid 14 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 1654 reading restraint 1655 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 102 and name HG1* )) 4.73 2.93 0.71 restraint successfully read: 1655 reading restraint 1656 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 72 and name HG1 )) 5.11 3.31 0.77 restraint successfully read: 1656 reading restraint 1657 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB1 )) ((resid 72 and name HG1 )) 4.63 2.83 0.69 restraint successfully read: 1657 reading restraint 1658 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 72 and name HG1 )) 3.86 2.06 0.58 restraint successfully read: 1658 reading restraint 1659 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 23 and name HB )) 4.46 2.66 0.67 restraint successfully read: 1659 reading restraint 1660 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HA )) ((resid 25 and name HG2* )) 3.57 1.77 0.54 restraint successfully read: 1660 reading restraint 1661 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HG )) ((resid 73 and name HA )) 5.25 3.45 0.79 restraint successfully read: 1661 reading restraint 1662 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG2* )) ((resid 37 and name HG1 )) 4.37 2.57 0.66 restraint successfully read: 1662 reading restraint 1663 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG1 )) ((resid 51 and name HD1* )) 4.74 2.94 0.71 restraint successfully read: 1663 reading restraint 1664 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 76 and name HN )) 5.36 3.56 0.80 restraint successfully read: 1664 reading restraint 1665 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HA )) ((resid 13 and name HG2 )) 4.77 2.97 0.72 restraint successfully read: 1665 reading restraint 1666 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HA )) ((resid 13 and name HG1 )) 5.09 3.29 0.76 restraint successfully read: 1666 reading restraint 1667 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG1 )) ((resid 26 and name HB2 )) 4.71 2.91 0.71 restraint successfully read: 1667 reading restraint 1668 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB2 )) ((resid 103 and name HG1* )) 4.79 2.99 0.72 restraint successfully read: 1668 reading restraint 1669 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB2 )) ((resid 24 and name HB* )) 5.07 3.27 0.76 restraint successfully read: 1669 reading restraint 1670 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB1 )) ((resid 103 and name HG1* )) 4.03 2.23 0.60 restraint successfully read: 1670 reading restraint 1671 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB1 )) ((resid 24 and name HB* )) 4.56 2.76 0.68 restraint successfully read: 1671 reading restraint 1672 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HD2 )) ((resid 103 and name HB )) 4.46 2.66 0.67 restraint successfully read: 1672 reading restraint 1673 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HD1 )) ((resid 103 and name HB )) 4.46 2.66 0.67 restraint successfully read: 1673 reading restraint 1674 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HE2 )) ((resid 24 and name HB* )) 4.65 2.85 0.70 restraint successfully read: 1674 reading restraint 1675 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 13 and name HG2 )) 5.15 3.35 0.77 restraint successfully read: 1675 reading restraint 1676 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HE1 )) ((resid 24 and name HB* )) 4.65 2.85 0.70 restraint successfully read: 1676 reading restraint 1677 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 23 and name HG2* )) 2.63 0.83 0.39 restraint successfully read: 1677 reading restraint 1678 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HA )) ((resid 14 and name HG2* )) 4.37 2.57 0.66 restraint successfully read: 1678 reading restraint 1679 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 23 and name HA )) 4.37 2.57 0.66 restraint successfully read: 1679 reading restraint 1680 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 16 and name HE3 )) 5.18 3.38 0.78 restraint successfully read: 1680 reading restraint 1681 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 104 and name HE* )) 4.09 2.29 0.61 restraint successfully read: 1681 reading restraint 1682 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 104 and name HD* )) 5.02 3.22 0.75 restraint successfully read: 1682 reading restraint 1683 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 14 and name HG2* )) 4.40 2.60 0.66 restraint successfully read: 1683 reading restraint 1684 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD1* )) ((resid 41 and name HZ )) 5.08 3.28 0.76 restraint successfully read: 1684 reading restraint 1685 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD1* )) ((resid 39 and name HD* )) 4.80 3.00 0.72 restraint successfully read: 1685 reading restraint 1686 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 17 and name HN )) 4.48 2.68 0.67 restraint successfully read: 1686 reading restraint 1687 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 41 and name HE* )) 4.99 3.19 0.75 restraint successfully read: 1687 reading restraint 1688 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 41 and name HZ )) 5.46 3.66 0.82 restraint successfully read: 1688 reading restraint 1689 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 39 and name HD* )) 5.27 3.47 0.79 restraint successfully read: 1689 reading restraint 1690 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 16 and name HB1 )) 5.41 3.61 0.81 restraint successfully read: 1690 reading restraint 1691 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 16 and name HA )) 4.10 2.30 0.62 restraint successfully read: 1691 reading restraint 1692 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 16 and name HB2 )) 5.03 3.23 0.75 restraint successfully read: 1692 reading restraint 1693 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HB2 )) ((resid 104 and name HE* )) 4.68 2.88 0.70 restraint successfully read: 1693 reading restraint 1694 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HD* )) ((resid 102 and name HG2* )) 3.35 1.55 0.50 restraint successfully read: 1694 reading restraint 1695 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HN )) ((resid 102 and name HG2* )) 4.97 3.17 0.75 restraint successfully read: 1695 reading restraint 1696 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HA )) ((resid 69 and name HG1* )) 4.14 2.34 0.62 restraint successfully read: 1696 reading restraint 1697 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HA )) ((resid 18 and name HA )) 4.77 2.97 0.72 restraint successfully read: 1697 reading restraint 1698 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HB2 )) ((resid 20 and name HD22 )) 5.74 3.94 0.86 restraint successfully read: 1698 reading restraint 1699 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HB1 )) ((resid 20 and name HD22 )) 5.74 3.94 0.86 restraint successfully read: 1699 reading restraint 1700 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 77 and name HG2* )) 4.14 2.34 0.62 restraint successfully read: 1700 reading restraint 1701 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 21 and name HG1* )) 4.47 2.67 0.67 restraint successfully read: 1701 reading restraint 1702 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 76 and name HG1* )) 4.91 3.11 0.74 restraint successfully read: 1702 reading restraint 1703 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 77 and name HG11 )) 5.18 3.38 0.78 restraint successfully read: 1703 reading restraint 1704 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HB1 )) ((resid 21 and name HG2* )) 5.03 3.23 0.75 restraint successfully read: 1704 reading restraint 1705 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG2* )) ((resid 77 and name HA )) 4.51 2.71 0.68 restraint successfully read: 1705 reading restraint 1706 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HB2 )) ((resid 21 and name HG2* )) 4.47 2.67 0.67 restraint successfully read: 1706 reading restraint 1707 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HA )) ((resid 21 and name HG1* )) 5.70 3.90 0.86 restraint successfully read: 1707 reading restraint 1708 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HA )) ((resid 21 and name HG2* )) 5.51 3.71 0.83 restraint successfully read: 1708 reading restraint 1709 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 80 and name HE3 )) 4.44 2.64 0.67 restraint successfully read: 1709 reading restraint 1710 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HE3 )) ((resid 21 and name HG1* )) 5.49 3.69 0.82 restraint successfully read: 1710 reading restraint 1711 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 21 and name HG2* )) 4.45 2.65 0.67 restraint successfully read: 1711 reading restraint 1712 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HZ3 )) ((resid 21 and name HG2* )) 4.35 2.55 0.65 restraint successfully read: 1712 reading restraint 1713 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG2* )) ((resid 104 and name HE* )) 4.67 2.87 0.70 restraint successfully read: 1713 reading restraint 1714 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HA )) ((resid 42 and name HN )) 4.54 2.74 0.68 restraint successfully read: 1714 reading restraint 1715 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 22 and name HB* )) 3.75 1.95 0.56 restraint successfully read: 1715 reading restraint 1716 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 41 and name HN )) 4.23 2.43 0.63 restraint successfully read: 1716 reading restraint 1717 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 39 and name HN )) 5.44 3.64 0.82 restraint successfully read: 1717 reading restraint 1718 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 39 and name HE* )) 4.45 2.65 0.67 restraint successfully read: 1718 reading restraint 1719 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HA )) ((resid 41 and name HD* )) 5.06 3.26 0.76 restraint successfully read: 1719 reading restraint 1720 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HA )) ((resid 40 and name HN )) 4.96 3.16 0.74 restraint successfully read: 1720 reading restraint 1721 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 90 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 1721 reading restraint 1722 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HZ )) ((resid 90 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 1722 reading restraint 1723 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG11 )) ((resid 40 and name HD* )) 4.44 2.64 0.67 restraint successfully read: 1723 reading restraint 1724 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG12 )) ((resid 40 and name HD* )) 4.63 2.83 0.69 restraint successfully read: 1724 reading restraint 1725 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 40 and name HD* )) 4.12 2.32 0.62 restraint successfully read: 1725 reading restraint 1726 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG12 )) ((resid 40 and name HN )) 4.86 3.06 0.73 restraint successfully read: 1726 reading restraint 1727 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 51 and name HN )) 4.74 2.94 0.71 restraint successfully read: 1727 reading restraint 1728 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HN )) ((resid 11 and name HD1* )) 5.93 4.13 0.89 restraint successfully read: 1728 reading restraint 1729 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 29 and name HN )) 6.00 4.20 0.90 restraint successfully read: 1729 reading restraint 1730 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HA )) ((resid 23 and name HG11 )) 5.37 3.57 0.81 restraint successfully read: 1730 reading restraint 1731 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HA )) ((resid 23 and name HG12 )) 5.15 3.35 0.77 restraint successfully read: 1731 reading restraint 1732 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HA )) ((resid 23 and name HG2* )) 4.17 2.37 0.63 restraint successfully read: 1732 reading restraint 1733 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG2* )) ((resid 32 and name HA2 )) 4.18 2.38 0.63 restraint successfully read: 1733 reading restraint 1734 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 73 and name HA )) 4.53 2.73 0.68 restraint successfully read: 1734 reading restraint 1735 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 77 and name HA )) 4.62 2.82 0.69 restraint successfully read: 1735 reading restraint 1736 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG11 )) ((resid 40 and name HB1 )) 4.85 3.05 0.73 restraint successfully read: 1736 reading restraint 1737 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG11 )) ((resid 40 and name HB2 )) 4.62 2.82 0.69 restraint successfully read: 1737 reading restraint 1738 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG12 )) ((resid 40 and name HB2 )) 5.10 3.30 0.77 restraint successfully read: 1738 reading restraint 1739 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 40 and name HB2 )) 4.51 2.71 0.68 restraint successfully read: 1739 reading restraint 1740 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 40 and name HB1 )) 4.78 2.98 0.72 restraint successfully read: 1740 reading restraint 1741 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 23 and name HA )) 4.97 3.17 0.75 restraint successfully read: 1741 reading restraint 1742 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HA )) ((resid 24 and name HB* )) 5.26 3.46 0.79 restraint successfully read: 1742 reading restraint 1743 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HG )) ((resid 23 and name HB )) 4.39 2.59 0.66 restraint successfully read: 1743 reading restraint 1744 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HB )) ((resid 73 and name HB* )) 4.60 2.80 0.69 restraint successfully read: 1744 reading restraint 1745 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HB )) ((resid 77 and name HD1* )) 4.99 3.19 0.75 restraint successfully read: 1745 reading restraint 1746 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HD1 )) ((resid 90 and name HG2* )) 2.93 1.13 0.44 restraint successfully read: 1746 reading restraint 1747 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 70 and name HD2* )) 4.50 2.70 0.68 restraint successfully read: 1747 reading restraint 1748 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 77 and name HG2* )) 4.63 2.83 0.69 restraint successfully read: 1748 reading restraint 1749 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HA )) ((resid 37 and name HG2* )) 5.21 3.41 0.78 restraint successfully read: 1749 reading restraint 1750 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG1 )) ((resid 25 and name HA )) 4.36 2.56 0.65 restraint successfully read: 1750 reading restraint 1751 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HB )) ((resid 51 and name HD2* )) 5.49 3.69 0.82 restraint successfully read: 1751 reading restraint 1752 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HB )) ((resid 55 and name HD1* )) 5.85 4.05 0.88 restraint successfully read: 1752 reading restraint 1753 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 36 and name HG )) 4.10 2.30 0.62 restraint successfully read: 1753 reading restraint 1754 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 55 and name HD2* )) 3.69 1.89 0.55 restraint successfully read: 1754 reading restraint 1755 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 55 and name HD1* )) 3.92 2.12 0.59 restraint successfully read: 1755 reading restraint 1756 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 22 and name HB* )) 5.05 3.25 0.76 restraint successfully read: 1756 reading restraint 1757 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB1 )) ((resid 25 and name HG1* )) 3.48 1.68 0.52 restraint successfully read: 1757 reading restraint 1758 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 26 and name HB2 )) 4.82 3.02 0.72 restraint successfully read: 1758 reading restraint 1759 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HA )) ((resid 39 and name HA )) 5.27 3.47 0.79 restraint successfully read: 1759 reading restraint 1760 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HA )) ((resid 37 and name HG1 )) 4.16 2.36 0.62 restraint successfully read: 1760 reading restraint 1761 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HA )) ((resid 24 and name HA )) 4.94 3.14 0.74 restraint successfully read: 1761 reading restraint 1762 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HB* )) ((resid 37 and name HG1 )) 4.78 2.98 0.72 restraint successfully read: 1762 reading restraint 1763 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HA )) ((resid 14 and name HG1* )) 3.43 1.63 0.51 restraint successfully read: 1763 reading restraint 1764 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HA )) ((resid 25 and name HG1* )) 4.77 2.97 0.72 restraint successfully read: 1764 reading restraint 1765 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HA )) ((resid 40 and name HD* )) 4.63 2.83 0.69 restraint successfully read: 1765 reading restraint 1766 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 25 and name HG1* )) 4.70 2.90 0.70 restraint successfully read: 1766 reading restraint 1767 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 25 and name HG1* )) 3.36 1.56 0.50 restraint successfully read: 1767 reading restraint 1768 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG2* )) ((resid 37 and name HN )) 5.09 3.29 0.76 restraint successfully read: 1768 reading restraint 1769 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HB )) ((resid 37 and name HN )) 4.88 3.08 0.73 restraint successfully read: 1769 reading restraint 1770 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HB* )) ((resid 39 and name HE* )) 5.10 3.30 0.77 restraint successfully read: 1770 reading restraint 1771 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HA )) ((resid 40 and name HN )) 4.86 3.06 0.73 restraint successfully read: 1771 reading restraint 1772 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 16 and name HN )) 4.47 2.67 0.67 restraint successfully read: 1772 reading restraint 1773 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG11 )) ((resid 26 and name HB1 )) 5.20 3.40 0.78 restraint successfully read: 1773 reading restraint 1774 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG2* )) ((resid 26 and name HB2 )) 4.41 2.61 0.66 restraint successfully read: 1774 reading restraint 1775 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 36 and name HB2 )) 4.64 2.84 0.70 restraint successfully read: 1775 reading restraint 1776 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 26 and name HA )) 4.58 2.78 0.69 restraint successfully read: 1776 reading restraint 1777 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG2* )) ((resid 26 and name HA )) 5.66 3.86 0.85 restraint successfully read: 1777 reading restraint 1778 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 27 and name HB2 )) 4.97 3.17 0.75 restraint successfully read: 1778 reading restraint 1779 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 27 and name HB1 )) 5.55 3.75 0.83 restraint successfully read: 1779 reading restraint 1780 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 27 and name HG1 )) 5.71 3.91 0.86 restraint successfully read: 1780 reading restraint 1781 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 27 and name HG2 )) 4.69 2.89 0.70 restraint successfully read: 1781 reading restraint 1782 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB2 )) ((resid 102 and name HB )) 5.38 3.58 0.81 restraint successfully read: 1782 reading restraint 1783 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB2 )) ((resid 60 and name HH2 )) 4.33 2.53 0.65 restraint successfully read: 1783 reading restraint 1784 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG1 )) ((resid 60 and name HH2 )) 4.49 2.69 0.67 restraint successfully read: 1784 reading restraint 1785 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HB )) ((resid 104 and name HE* )) 3.92 2.12 0.59 restraint successfully read: 1785 reading restraint 1786 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 27 and name HA )) 3.75 1.95 0.56 restraint successfully read: 1786 reading restraint 1787 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 27 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 1787 reading restraint 1788 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB2 )) ((resid 34 and name HN )) 6.00 4.20 0.90 restraint successfully read: 1788 reading restraint 1789 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB1 )) ((resid 34 and name HN )) 6.00 4.20 0.90 restraint successfully read: 1789 reading restraint 1790 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 28 and name HG11 )) 4.83 3.03 0.72 restraint successfully read: 1790 reading restraint 1791 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HN )) ((resid 102 and name HA )) 4.97 3.17 0.75 restraint successfully read: 1791 reading restraint 1792 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 28 and name HG12 )) 5.32 3.52 0.80 restraint successfully read: 1792 reading restraint 1793 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG12 )) ((resid 34 and name HN )) 5.68 3.88 0.85 restraint successfully read: 1793 reading restraint 1794 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HA )) ((resid 28 and name HB )) 4.87 3.07 0.73 restraint successfully read: 1794 reading restraint 1795 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HB )) ((resid 33 and name HA )) 5.14 3.34 0.77 restraint successfully read: 1795 reading restraint 1796 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HA )) ((resid 90 and name HG2* )) 4.43 2.63 0.66 restraint successfully read: 1796 reading restraint 1797 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HA )) ((resid 28 and name HG11 )) 4.96 3.16 0.74 restraint successfully read: 1797 reading restraint 1798 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HA )) ((resid 28 and name HG11 )) 4.22 2.42 0.63 restraint successfully read: 1798 reading restraint 1799 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG11 )) ((resid 33 and name HA )) 5.29 3.49 0.79 restraint successfully read: 1799 reading restraint 1800 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 28 and name HG11 )) 4.53 2.73 0.68 restraint successfully read: 1800 reading restraint 1801 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HA )) ((resid 28 and name HG12 )) 4.81 3.01 0.72 restraint successfully read: 1801 reading restraint 1802 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG12 )) ((resid 33 and name HA )) 4.44 2.64 0.67 restraint successfully read: 1802 reading restraint 1803 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HA )) ((resid 28 and name HD1* )) 4.67 2.87 0.70 restraint successfully read: 1803 reading restraint 1804 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 28 and name HD1* )) 4.60 2.80 0.69 restraint successfully read: 1804 reading restraint 1805 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HD1* )) ((resid 94 and name HG2 )) 4.61 2.81 0.69 restraint successfully read: 1805 reading restraint 1806 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HE2 )) ((resid 90 and name HG2* )) 5.84 4.04 0.88 restraint successfully read: 1806 reading restraint 1807 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HE1 )) ((resid 90 and name HG2* )) 5.84 4.04 0.88 restraint successfully read: 1807 reading restraint 1808 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 29 and name HG1* )) 3.65 1.85 0.55 restraint successfully read: 1808 reading restraint 1809 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HB )) ((resid 34 and name HB2 )) 4.46 2.66 0.67 restraint successfully read: 1809 reading restraint 1810 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HA )) ((resid 29 and name HA )) 4.42 2.62 0.66 restraint successfully read: 1810 reading restraint 1811 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HA )) ((resid 29 and name HG2* )) 5.48 3.68 0.82 restraint successfully read: 1811 reading restraint 1812 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG2* )) ((resid 34 and name HA )) 4.28 2.48 0.64 restraint successfully read: 1812 reading restraint 1813 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE22 )) ((resid 29 and name HG2* )) 4.06 2.26 0.61 restraint successfully read: 1813 reading restraint 1814 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG1* )) ((resid 33 and name HA )) 5.29 3.49 0.79 restraint successfully read: 1814 reading restraint 1815 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE22 )) ((resid 29 and name HG1* )) 5.21 3.41 0.78 restraint successfully read: 1815 reading restraint 1816 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE21 )) ((resid 29 and name HG1* )) 4.74 2.94 0.71 restraint successfully read: 1816 reading restraint 1817 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG2* )) ((resid 32 and name HN )) 4.58 2.78 0.69 restraint successfully read: 1817 reading restraint 1818 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG2* )) ((resid 30 and name HA2 )) 4.94 3.14 0.74 restraint successfully read: 1818 reading restraint 1819 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 32 and name HA1 )) ((resid 33 and name HG2* )) 4.41 2.61 0.66 restraint successfully read: 1819 reading restraint 1820 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG1* )) ((resid 32 and name HA1 )) 6.00 4.20 0.90 restraint successfully read: 1820 reading restraint 1821 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG2* )) ((resid 32 and name HA1 )) 6.00 4.20 0.90 restraint successfully read: 1821 reading restraint 1822 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG1* )) ((resid 32 and name HA2 )) 6.00 4.20 0.90 restraint successfully read: 1822 reading restraint 1823 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG2* )) ((resid 32 and name HA2 )) 6.00 4.20 0.90 restraint successfully read: 1823 reading restraint 1824 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HD1* )) ((resid 33 and name HB )) 5.44 3.64 0.82 restraint successfully read: 1824 reading restraint 1825 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HD1* )) ((resid 33 and name HG2* )) 3.05 1.25 0.46 restraint successfully read: 1825 reading restraint 1826 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG11 )) ((resid 33 and name HG2* )) 3.61 1.81 0.54 restraint successfully read: 1826 reading restraint 1827 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG11 )) ((resid 33 and name HG2* )) 3.66 1.86 0.55 restraint successfully read: 1827 reading restraint 1828 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HB )) ((resid 33 and name HG2* )) 4.07 2.27 0.61 restraint successfully read: 1828 reading restraint 1829 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HA )) ((resid 33 and name HB )) 3.90 2.10 0.59 restraint successfully read: 1829 reading restraint 1830 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 34 and name HB2 )) 5.10 3.30 0.77 restraint successfully read: 1830 reading restraint 1831 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 33 and name HA )) ((resid 34 and name HB1 )) 5.25 3.45 0.79 restraint successfully read: 1831 reading restraint 1832 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 33 and name HA )) ((resid 34 and name HB2 )) 4.25 2.45 0.64 restraint successfully read: 1832 reading restraint 1833 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG1 )) ((resid 34 and name HB1 )) 4.65 2.85 0.70 restraint successfully read: 1833 reading restraint 1834 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG2 )) ((resid 34 and name HB1 )) 4.65 2.85 0.70 restraint successfully read: 1834 reading restraint 1835 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG2 )) ((resid 34 and name HB2 )) 4.57 2.77 0.69 restraint successfully read: 1835 reading restraint 1836 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 35 and name HB2 )) 5.56 3.76 0.83 restraint successfully read: 1836 reading restraint 1837 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HN )) ((resid 35 and name HD1 )) 5.50 3.70 0.83 restraint successfully read: 1837 reading restraint 1838 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HN )) ((resid 35 and name HD2 )) 5.50 3.70 0.83 restraint successfully read: 1838 reading restraint 1839 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 35 and name HB2 )) ((resid 37 and name HN )) 4.67 2.87 0.70 restraint successfully read: 1839 reading restraint 1840 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 36 and name HB1 )) 4.82 3.02 0.72 restraint successfully read: 1840 reading restraint 1841 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 36 and name HD1* )) 4.33 2.53 0.65 restraint successfully read: 1841 reading restraint 1842 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 36 and name HD2* )) 5.54 3.74 0.83 restraint successfully read: 1842 reading restraint 1843 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD2* )) ((resid 60 and name HZ2 )) 3.86 2.06 0.58 restraint successfully read: 1843 reading restraint 1844 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE22 )) ((resid 36 and name HD2* )) 5.60 3.80 0.84 restraint successfully read: 1844 reading restraint 1845 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE22 )) ((resid 36 and name HD1* )) 4.44 2.64 0.67 restraint successfully read: 1845 reading restraint 1846 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE21 )) ((resid 36 and name HD1* )) 4.51 2.71 0.68 restraint successfully read: 1846 reading restraint 1847 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 35 and name HA )) ((resid 36 and name HB1 )) 4.82 3.02 0.72 restraint successfully read: 1847 reading restraint 1848 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HB1 )) ((resid 37 and name HA )) 5.10 3.30 0.77 restraint successfully read: 1848 reading restraint 1849 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HA )) ((resid 36 and name HD1* )) 4.47 2.67 0.67 restraint successfully read: 1849 reading restraint 1850 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 36 and name HD1* )) 4.71 2.91 0.71 restraint successfully read: 1850 reading restraint 1851 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HA )) ((resid 36 and name HD2* )) 5.02 3.22 0.75 restraint successfully read: 1851 reading restraint 1852 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 36 and name HD2* )) 5.29 3.49 0.79 restraint successfully read: 1852 reading restraint 1853 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD2* )) ((resid 55 and name HA )) 4.50 2.70 0.68 restraint successfully read: 1853 reading restraint 1854 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 55 and name HA )) 5.03 3.23 0.75 restraint successfully read: 1854 reading restraint 1855 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG2 )) ((resid 36 and name HD1* )) 4.18 2.38 0.63 restraint successfully read: 1855 reading restraint 1856 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB2 )) ((resid 36 and name HD2* )) 5.57 3.77 0.84 restraint successfully read: 1856 reading restraint 1857 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HB1 )) ((resid 36 and name HB1 )) 5.02 3.22 0.75 restraint successfully read: 1857 reading restraint 1858 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HN )) ((resid 37 and name HB )) 5.13 3.33 0.77 restraint successfully read: 1858 reading restraint 1859 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HB )) ((resid 40 and name HE* )) 3.75 1.95 0.56 restraint successfully read: 1859 reading restraint 1860 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HB )) ((resid 40 and name HZ )) 4.10 2.30 0.62 restraint successfully read: 1860 reading restraint 1861 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 55 and name HN )) 4.72 2.92 0.71 restraint successfully read: 1861 reading restraint 1862 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 37 and name HG1 )) 3.97 2.17 0.60 restraint successfully read: 1862 reading restraint 1863 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HA )) ((resid 37 and name HB )) 5.06 3.26 0.76 restraint successfully read: 1863 reading restraint 1864 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HB )) ((resid 38 and name HA )) 5.49 3.69 0.82 restraint successfully read: 1864 reading restraint 1865 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 55 and name HA )) 4.61 2.81 0.69 restraint successfully read: 1865 reading restraint 1866 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 54 and name HB2 )) 3.90 2.10 0.59 restraint successfully read: 1866 reading restraint 1867 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HB )) ((resid 51 and name HA )) 5.39 3.59 0.81 restraint successfully read: 1867 reading restraint 1868 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 54 and name HB1 )) 3.69 1.89 0.55 restraint successfully read: 1868 reading restraint 1869 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HB* )) ((resid 39 and name HA )) 3.57 1.77 0.54 restraint successfully read: 1869 reading restraint 1870 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 39 and name HA )) 3.88 2.08 0.58 restraint successfully read: 1870 reading restraint 1871 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HB2 )) ((resid 41 and name HE* )) 5.12 3.32 0.77 restraint successfully read: 1871 reading restraint 1872 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HB1 )) ((resid 41 and name HE* )) 5.12 3.32 0.77 restraint successfully read: 1872 reading restraint 1873 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HB2 )) ((resid 47 and name HA )) 4.41 2.61 0.66 restraint successfully read: 1873 reading restraint 1874 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HB1 )) ((resid 47 and name HA )) 4.33 2.53 0.65 restraint successfully read: 1874 reading restraint 1875 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HA )) ((resid 41 and name HD* )) 5.19 3.39 0.78 restraint successfully read: 1875 reading restraint 1876 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HA )) ((resid 43 and name HD2 )) 5.27 3.47 0.79 restraint successfully read: 1876 reading restraint 1877 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HA )) ((resid 43 and name HD1 )) 5.27 3.47 0.79 restraint successfully read: 1877 reading restraint 1878 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 43 and name HG2 )) ((resid 44 and name HA )) 4.10 2.30 0.62 restraint successfully read: 1878 reading restraint 1879 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HE3 )) ((resid 46 and name HA )) 4.34 2.54 0.65 restraint successfully read: 1879 reading restraint 1880 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HA )) ((resid 46 and name HA )) 4.93 3.13 0.74 restraint successfully read: 1880 reading restraint 1881 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HA )) ((resid 47 and name HB* )) 4.22 2.42 0.63 restraint successfully read: 1881 reading restraint 1882 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB1 )) ((resid 49 and name HB1 )) 4.67 2.87 0.70 restraint successfully read: 1882 reading restraint 1883 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HE3 )) ((resid 47 and name HB* )) 4.56 2.76 0.68 restraint successfully read: 1883 reading restraint 1884 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HB* )) ((resid 48 and name HN )) 4.58 2.78 0.69 restraint successfully read: 1884 reading restraint 1885 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 47 and name HB* )) 4.67 2.87 0.70 restraint successfully read: 1885 reading restraint 1886 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 47 and name HB* )) 4.14 2.34 0.62 restraint successfully read: 1886 reading restraint 1887 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 47 and name HB* )) 4.79 2.99 0.72 restraint successfully read: 1887 reading restraint 1888 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 48 and name HD1 )) 4.20 2.40 0.63 restraint successfully read: 1888 reading restraint 1889 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 48 and name HE3 )) 5.06 3.26 0.76 restraint successfully read: 1889 reading restraint 1890 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 51 and name HB1 )) 3.95 2.15 0.59 restraint successfully read: 1890 reading restraint 1891 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HB* )) ((resid 48 and name HA )) 4.25 2.45 0.64 restraint successfully read: 1891 reading restraint 1892 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 51 and name HB2 )) 4.36 2.56 0.65 restraint successfully read: 1892 reading restraint 1893 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 51 and name HD1* )) 5.29 3.49 0.79 restraint successfully read: 1893 reading restraint 1894 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 48 and name HA )) 3.46 1.66 0.52 restraint successfully read: 1894 reading restraint 1895 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HA )) ((resid 51 and name HD2* )) 4.01 2.21 0.60 restraint successfully read: 1895 reading restraint 1896 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HB1 )) ((resid 77 and name HD1* )) 4.56 2.76 0.68 restraint successfully read: 1896 reading restraint 1897 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ2 )) ((resid 70 and name HB1 )) 4.12 2.32 0.62 restraint successfully read: 1897 reading restraint 1898 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ2 )) ((resid 52 and name HD2 )) 6.00 4.20 0.90 restraint successfully read: 1898 reading restraint 1899 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ3 )) ((resid 49 and name HA )) 5.11 3.31 0.77 restraint successfully read: 1899 reading restraint 1900 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HN )) ((resid 49 and name HB1 )) 3.91 2.11 0.59 restraint successfully read: 1900 reading restraint 1901 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE3 )) ((resid 49 and name HB1 )) 5.14 3.34 0.77 restraint successfully read: 1901 reading restraint 1902 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE3 )) ((resid 49 and name HB2 )) 4.75 2.95 0.71 restraint successfully read: 1902 reading restraint 1903 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HN )) ((resid 49 and name HG2 )) 4.85 3.05 0.73 restraint successfully read: 1903 reading restraint 1904 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HN )) ((resid 49 and name HG1 )) 4.71 2.91 0.71 restraint successfully read: 1904 reading restraint 1905 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB2 )) ((resid 49 and name HB1 )) 4.67 2.87 0.70 restraint successfully read: 1905 reading restraint 1906 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB2 )) ((resid 49 and name HB2 )) 5.18 3.38 0.78 restraint successfully read: 1906 reading restraint 1907 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB1 )) ((resid 49 and name HB2 )) 5.18 3.38 0.78 restraint successfully read: 1907 reading restraint 1908 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 50 and name HB1 )) 4.83 3.03 0.72 restraint successfully read: 1908 reading restraint 1909 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HZ )) ((resid 50 and name HB1 )) 5.29 3.49 0.79 restraint successfully read: 1909 reading restraint 1910 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 50 and name HG1 )) 5.36 3.56 0.80 restraint successfully read: 1910 reading restraint 1911 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 50 and name HG2 )) 5.26 3.46 0.79 restraint successfully read: 1911 reading restraint 1912 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HZ )) ((resid 50 and name HG2 )) 5.80 4.00 0.87 restraint successfully read: 1912 reading restraint 1913 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HB* )) ((resid 50 and name HG1 )) 4.48 2.68 0.67 restraint successfully read: 1913 reading restraint 1914 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HB* )) ((resid 50 and name HG2 )) 5.11 3.31 0.77 restraint successfully read: 1914 reading restraint 1915 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HD1 )) ((resid 61 and name HD1* )) 3.79 1.99 0.57 restraint successfully read: 1915 reading restraint 1916 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 51 and name HB2 )) 4.19 2.39 0.63 restraint successfully read: 1916 reading restraint 1917 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 51 and name HB1 )) 4.36 2.56 0.65 restraint successfully read: 1917 reading restraint 1918 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 51 and name HD2* )) 2.59 0.79 0.39 restraint successfully read: 1918 reading restraint 1919 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HB2 )) ((resid 70 and name HD2* )) 4.57 2.77 0.69 restraint successfully read: 1919 reading restraint 1920 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD2* )) ((resid 70 and name HD2* )) 3.02 1.22 0.45 restraint successfully read: 1920 reading restraint 1921 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 70 and name HD1* )) 3.24 1.44 0.49 restraint successfully read: 1921 reading restraint 1922 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HG1 )) ((resid 70 and name HD2* )) 4.84 3.04 0.73 restraint successfully read: 1922 reading restraint 1923 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HD1 )) ((resid 70 and name HD2* )) 5.06 3.26 0.76 restraint successfully read: 1923 reading restraint 1924 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HD2 )) ((resid 70 and name HD2* )) 5.17 3.37 0.78 restraint successfully read: 1924 reading restraint 1925 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HE1 )) ((resid 70 and name HD2* )) 5.07 3.27 0.76 restraint successfully read: 1925 reading restraint 1926 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HE2 )) ((resid 70 and name HD2* )) 5.31 3.51 0.80 restraint successfully read: 1926 reading restraint 1927 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HE2 )) ((resid 70 and name HD1* )) 3.64 1.84 0.55 restraint successfully read: 1927 reading restraint 1928 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 52 and name HA )) 5.33 3.53 0.80 restraint successfully read: 1928 reading restraint 1929 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 52 and name HG2 )) 4.43 2.63 0.66 restraint successfully read: 1929 reading restraint 1930 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 52 and name HD1 )) 4.81 3.01 0.72 restraint successfully read: 1930 reading restraint 1931 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 52 and name HD2 )) 5.62 3.82 0.84 restraint successfully read: 1931 reading restraint 1932 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HA )) ((resid 10 and name HB2 )) 4.70 2.90 0.70 restraint successfully read: 1932 reading restraint 1933 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 54 and name HN )) 5.35 3.55 0.80 restraint successfully read: 1933 reading restraint 1934 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE3 )) ((resid 52 and name HD1 )) 4.86 3.06 0.73 restraint successfully read: 1934 reading restraint 1935 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HH2 )) ((resid 52 and name HD1 )) 4.83 3.03 0.72 restraint successfully read: 1935 reading restraint 1936 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ3 )) ((resid 52 and name HD1 )) 4.08 2.28 0.61 restraint successfully read: 1936 reading restraint 1937 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE3 )) ((resid 52 and name HD2 )) 4.49 2.69 0.67 restraint successfully read: 1937 reading restraint 1938 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HH2 )) ((resid 52 and name HD2 )) 4.08 2.28 0.61 restraint successfully read: 1938 reading restraint 1939 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ3 )) ((resid 52 and name HD2 )) 4.08 2.28 0.61 restraint successfully read: 1939 reading restraint 1940 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE21 )) ((resid 52 and name HE1 )) 4.65 2.85 0.70 restraint successfully read: 1940 reading restraint 1941 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HE3 )) ((resid 52 and name HE1 )) 4.58 2.78 0.69 restraint successfully read: 1941 reading restraint 1942 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ2 )) ((resid 52 and name HE1 )) 5.04 3.24 0.76 restraint successfully read: 1942 reading restraint 1943 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HH2 )) ((resid 52 and name HE1 )) 3.63 1.83 0.54 restraint successfully read: 1943 reading restraint 1944 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ3 )) ((resid 52 and name HE1 )) 3.95 2.15 0.59 restraint successfully read: 1944 reading restraint 1945 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE22 )) ((resid 52 and name HE1 )) 4.43 2.63 0.66 restraint successfully read: 1945 reading restraint 1946 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HE1 )) ((resid 70 and name HD1* )) 4.58 2.78 0.69 restraint successfully read: 1946 reading restraint 1947 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ3 )) ((resid 52 and name HE2 )) 4.14 2.34 0.62 restraint successfully read: 1947 reading restraint 1948 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ2 )) ((resid 52 and name HE2 )) 4.44 2.64 0.67 restraint successfully read: 1948 reading restraint 1949 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HA )) ((resid 57 and name HB* )) 5.27 3.47 0.79 restraint successfully read: 1949 reading restraint 1950 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 54 and name HG1 )) 4.85 3.05 0.73 restraint successfully read: 1950 reading restraint 1951 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HB )) ((resid 54 and name HG2 )) 5.32 3.52 0.80 restraint successfully read: 1951 reading restraint 1952 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HB )) ((resid 54 and name HG1 )) 4.41 2.61 0.66 restraint successfully read: 1952 reading restraint 1953 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HB* )) ((resid 94 and name HB2 )) 5.61 3.81 0.84 restraint successfully read: 1953 reading restraint 1954 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HB2 )) ((resid 72 and name HE22 )) 4.38 2.58 0.66 restraint successfully read: 1954 reading restraint 1955 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HN )) ((resid 54 and name HB2 )) 5.04 3.24 0.76 restraint successfully read: 1955 reading restraint 1956 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HN )) ((resid 70 and name HD1* )) 3.70 1.90 0.56 restraint successfully read: 1956 reading restraint 1957 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 66 and name HA )) 3.56 1.76 0.53 restraint successfully read: 1957 reading restraint 1958 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 66 and name HA )) 4.40 2.60 0.66 restraint successfully read: 1958 reading restraint 1959 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 102 and name HG2* )) 2.92 1.12 0.44 restraint successfully read: 1959 reading restraint 1960 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 61 and name HD1* )) 5.32 3.52 0.80 restraint successfully read: 1960 reading restraint 1961 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HG1 )) ((resid 56 and name HG2 )) 5.58 3.78 0.84 restraint successfully read: 1961 reading restraint 1962 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 56 and name HG2 )) 5.22 3.42 0.78 restraint successfully read: 1962 reading restraint 1963 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HG2 )) ((resid 70 and name HD1* )) 5.10 3.30 0.77 restraint successfully read: 1963 reading restraint 1964 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HG1 )) ((resid 70 and name HD1* )) 5.37 3.57 0.81 restraint successfully read: 1964 reading restraint 1965 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HG2 )) ((resid 66 and name HD2 )) 4.47 2.67 0.67 restraint successfully read: 1965 reading restraint 1966 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HG2 )) ((resid 66 and name HD1 )) 4.47 2.67 0.67 restraint successfully read: 1966 reading restraint 1967 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HE2 )) ((resid 56 and name HG1 )) 5.25 3.45 0.79 restraint successfully read: 1967 reading restraint 1968 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HA )) ((resid 66 and name HD2 )) 4.72 2.92 0.71 restraint successfully read: 1968 reading restraint 1969 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HA )) ((resid 66 and name HD1 )) 4.72 2.92 0.71 restraint successfully read: 1969 reading restraint 1970 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 56 and name HA )) 4.85 3.05 0.73 restraint successfully read: 1970 reading restraint 1971 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HA )) ((resid 56 and name HG2 )) 5.02 3.22 0.75 restraint successfully read: 1971 reading restraint 1972 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HA )) ((resid 56 and name HG1 )) 4.53 2.73 0.68 restraint successfully read: 1972 reading restraint 1973 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 57 and name HB* )) 5.01 3.21 0.75 restraint successfully read: 1973 reading restraint 1974 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HN )) ((resid 57 and name HB* )) 4.86 3.06 0.73 restraint successfully read: 1974 reading restraint 1975 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 57 and name HB* )) 5.10 3.30 0.77 restraint successfully read: 1975 reading restraint 1976 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 57 and name HB* )) ((resid 58 and name HG1 )) 3.28 1.48 0.49 restraint successfully read: 1976 reading restraint 1977 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 57 and name HB* )) 5.93 4.13 0.89 restraint successfully read: 1977 reading restraint 1978 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 57 and name HB* )) ((resid 58 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 1978 reading restraint 1979 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HA )) ((resid 61 and name HD1* )) 4.60 2.80 0.69 restraint successfully read: 1979 reading restraint 1980 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG1 )) ((resid 61 and name HD1* )) 4.29 2.49 0.64 restraint successfully read: 1980 reading restraint 1981 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 58 and name HD2 )) 4.97 3.17 0.75 restraint successfully read: 1981 reading restraint 1982 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 58 and name HE1 )) 4.11 2.31 0.62 restraint successfully read: 1982 reading restraint 1983 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 58 and name HE2 )) 4.11 2.31 0.62 restraint successfully read: 1983 reading restraint 1984 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 58 and name HG1 )) 4.67 2.87 0.70 restraint successfully read: 1984 reading restraint 1985 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 58 and name HG2 )) 5.18 3.38 0.78 restraint successfully read: 1985 reading restraint 1986 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 58 and name HD2 )) 4.42 2.62 0.66 restraint successfully read: 1986 reading restraint 1987 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HA )) ((resid 60 and name HD1 )) 4.57 2.77 0.69 restraint successfully read: 1987 reading restraint 1988 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 58 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 1988 reading restraint 1989 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 58 and name HD1 )) 4.53 2.73 0.68 restraint successfully read: 1989 reading restraint 1990 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HD1 )) ((resid 60 and name HZ2 )) 4.16 2.36 0.62 restraint successfully read: 1990 reading restraint 1991 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 58 and name HD2 )) 5.37 3.57 0.81 restraint successfully read: 1991 reading restraint 1992 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HD2 )) ((resid 60 and name HZ2 )) 5.24 3.44 0.79 restraint successfully read: 1992 reading restraint 1993 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HD1 )) ((resid 61 and name HN )) 4.37 2.57 0.66 restraint successfully read: 1993 reading restraint 1994 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HD1 )) ((resid 61 and name HD1* )) 5.02 3.22 0.75 restraint successfully read: 1994 reading restraint 1995 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG2 )) ((resid 60 and name HD1 )) 5.95 4.15 0.89 restraint successfully read: 1995 reading restraint 1996 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HH2 )) ((resid 61 and name HD1* )) 5.78 3.98 0.87 restraint successfully read: 1996 reading restraint 1997 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HA )) ((resid 90 and name HG2* )) 5.45 3.65 0.82 restraint successfully read: 1997 reading restraint 1998 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 61 and name HG2* )) 3.89 2.09 0.58 restraint successfully read: 1998 reading restraint 1999 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 61 and name HG12 )) 5.93 4.13 0.89 restraint successfully read: 1999 reading restraint 2000 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB2 )) ((resid 61 and name HB )) 4.30 2.50 0.65 restraint successfully read: 2000 reading restraint 2001 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 61 and name HD1* )) 6.00 4.20 0.90 restraint successfully read: 2001 reading restraint 2002 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 61 and name HD1* )) 6.00 4.20 0.90 restraint successfully read: 2002 reading restraint 2003 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG2 )) ((resid 61 and name HD1* )) 4.07 2.27 0.61 restraint successfully read: 2003 reading restraint 2004 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 61 and name HG2* )) 5.09 3.29 0.76 restraint successfully read: 2004 reading restraint 2005 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 63 and name HA )) 5.44 3.64 0.82 restraint successfully read: 2005 reading restraint 2006 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 65 and name HA )) 5.47 3.67 0.82 restraint successfully read: 2006 reading restraint 2007 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HA )) ((resid 62 and name HA )) 4.60 2.80 0.69 restraint successfully read: 2007 reading restraint 2008 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HZ )) ((resid 61 and name HA )) 4.08 2.28 0.61 restraint successfully read: 2008 reading restraint 2009 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 61 and name HA )) 4.48 2.68 0.67 restraint successfully read: 2009 reading restraint 2010 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 61 and name HG11 )) 5.26 3.46 0.79 restraint successfully read: 2010 reading restraint 2011 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HZ )) ((resid 61 and name HD1* )) 3.76 1.96 0.56 restraint successfully read: 2011 reading restraint 2012 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HZ2 )) ((resid 61 and name HD1* )) 4.77 2.97 0.72 restraint successfully read: 2012 reading restraint 2013 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 66 and name HN )) 4.19 2.39 0.63 restraint successfully read: 2013 reading restraint 2014 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 62 and name HB* )) 5.58 3.78 0.84 restraint successfully read: 2014 reading restraint 2015 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HA )) ((resid 63 and name HA )) 4.54 2.74 0.68 restraint successfully read: 2015 reading restraint 2016 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 65 and name HA )) 4.37 2.57 0.66 restraint successfully read: 2016 reading restraint 2017 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 65 and name HB2 )) 4.04 2.24 0.61 restraint successfully read: 2017 reading restraint 2018 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 63 and name HB2 )) 4.89 3.09 0.73 restraint successfully read: 2018 reading restraint 2019 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 63 and name HB1 )) 4.51 2.71 0.68 restraint successfully read: 2019 reading restraint 2020 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 62 and name HA )) 4.71 2.91 0.71 restraint successfully read: 2020 reading restraint 2021 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 66 and name HG2 )) 5.33 3.53 0.80 restraint successfully read: 2021 reading restraint 2022 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 67 and name HG11 )) 5.52 3.72 0.83 restraint successfully read: 2022 reading restraint 2023 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG2 )) ((resid 67 and name HN )) 4.90 3.10 0.74 restraint successfully read: 2023 reading restraint 2024 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG1 )) ((resid 67 and name HN )) 5.43 3.63 0.81 restraint successfully read: 2024 reading restraint 2025 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG2 )) ((resid 66 and name HN )) 6.00 4.20 0.90 restraint successfully read: 2025 reading restraint 2026 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG1 )) ((resid 66 and name HN )) 6.00 4.20 0.90 restraint successfully read: 2026 reading restraint 2027 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 65 and name HN )) 4.69 2.89 0.70 restraint successfully read: 2027 reading restraint 2028 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 64 and name HA )) 5.07 3.27 0.76 restraint successfully read: 2028 reading restraint 2029 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HA )) ((resid 63 and name HB2 )) 4.75 2.95 0.71 restraint successfully read: 2029 reading restraint 2030 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HB2 )) ((resid 67 and name HG12 )) 5.84 4.04 0.88 restraint successfully read: 2030 reading restraint 2031 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HG2* )) ((resid 90 and name HG11 )) 4.04 2.24 0.61 restraint successfully read: 2031 reading restraint 2032 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HB2 )) ((resid 102 and name HG2* )) 4.18 2.38 0.63 restraint successfully read: 2032 reading restraint 2033 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HB1 )) ((resid 64 and name HB* )) 4.25 2.45 0.64 restraint successfully read: 2033 reading restraint 2034 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG2 )) ((resid 64 and name HA )) 3.88 2.08 0.58 restraint successfully read: 2034 reading restraint 2035 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HB1 )) ((resid 64 and name HA )) 4.34 2.54 0.65 restraint successfully read: 2035 reading restraint 2036 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HA )) ((resid 67 and name HG11 )) 4.03 2.23 0.60 restraint successfully read: 2036 reading restraint 2037 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HB* )) ((resid 67 and name HN )) 4.92 3.12 0.74 restraint successfully read: 2037 reading restraint 2038 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HA )) ((resid 68 and name HN )) 4.23 2.43 0.63 restraint successfully read: 2038 reading restraint 2039 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HB2 )) ((resid 70 and name HD1* )) 5.32 3.52 0.80 restraint successfully read: 2039 reading restraint 2040 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 66 and name HB1 )) 4.49 2.69 0.67 restraint successfully read: 2040 reading restraint 2041 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 66 and name HD2 )) 5.46 3.66 0.82 restraint successfully read: 2041 reading restraint 2042 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HD2 )) ((resid 67 and name HD1* )) 5.71 3.91 0.86 restraint successfully read: 2042 reading restraint 2043 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 66 and name HD2 )) 4.68 2.88 0.70 restraint successfully read: 2043 reading restraint 2044 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 66 and name HD1 )) 5.46 3.66 0.82 restraint successfully read: 2044 reading restraint 2045 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HD1 )) ((resid 67 and name HD1* )) 5.71 3.91 0.86 restraint successfully read: 2045 reading restraint 2046 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 66 and name HD1 )) 4.68 2.88 0.70 restraint successfully read: 2046 reading restraint 2047 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB2 )) ((resid 60 and name HN )) 4.92 3.12 0.74 restraint successfully read: 2047 reading restraint 2048 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 67 and name HB )) 5.55 3.75 0.83 restraint successfully read: 2048 reading restraint 2049 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HB )) ((resid 71 and name HD21 )) 5.96 4.16 0.89 restraint successfully read: 2049 reading restraint 2050 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 70 and name HN )) 4.97 3.17 0.75 restraint successfully read: 2050 reading restraint 2051 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 67 and name HD1* )) 5.87 4.07 0.88 restraint successfully read: 2051 reading restraint 2052 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HD1* )) ((resid 71 and name HD21 )) 6.00 4.20 0.90 restraint successfully read: 2052 reading restraint 2053 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HD1* )) ((resid 71 and name HD22 )) 4.81 3.01 0.72 restraint successfully read: 2053 reading restraint 2054 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 67 and name HG12 )) 4.48 2.68 0.67 restraint successfully read: 2054 reading restraint 2055 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HB )) ((resid 68 and name HB2 )) 4.93 3.13 0.74 restraint successfully read: 2055 reading restraint 2056 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HB )) ((resid 68 and name HB1 )) 5.37 3.57 0.81 restraint successfully read: 2056 reading restraint 2057 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 71 and name HB2 )) 4.58 2.78 0.69 restraint successfully read: 2057 reading restraint 2058 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG2 )) ((resid 67 and name HG11 )) 3.78 1.98 0.57 restraint successfully read: 2058 reading restraint 2059 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HG1 )) ((resid 67 and name HG11 )) 4.36 2.56 0.65 restraint successfully read: 2059 reading restraint 2060 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 67 and name HD1* )) 4.66 2.86 0.70 restraint successfully read: 2060 reading restraint 2061 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 70 and name HD1* )) 4.60 2.80 0.69 restraint successfully read: 2061 reading restraint 2062 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG11 )) ((resid 70 and name HD1* )) 5.54 3.74 0.83 restraint successfully read: 2062 reading restraint 2063 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG12 )) ((resid 70 and name HD1* )) 4.65 2.85 0.70 restraint successfully read: 2063 reading restraint 2064 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HB1 )) ((resid 67 and name HG11 )) 5.12 3.32 0.77 restraint successfully read: 2064 reading restraint 2065 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HB* )) ((resid 67 and name HB )) 4.07 2.27 0.61 restraint successfully read: 2065 reading restraint 2066 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HA )) ((resid 70 and name HG )) 4.61 2.81 0.69 restraint successfully read: 2066 reading restraint 2067 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HA )) ((resid 69 and name HG2* )) 4.43 2.63 0.66 restraint successfully read: 2067 reading restraint 2068 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HB1 )) ((resid 69 and name HA )) 4.72 2.92 0.71 restraint successfully read: 2068 reading restraint 2069 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HN )) ((resid 68 and name HB1 )) 5.12 3.32 0.77 restraint successfully read: 2069 reading restraint 2070 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HB2 )) ((resid 71 and name HD21 )) 4.71 2.91 0.71 restraint successfully read: 2070 reading restraint 2071 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HB1 )) ((resid 70 and name HN )) 4.86 3.06 0.73 restraint successfully read: 2071 reading restraint 2072 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HA )) ((resid 73 and name HN )) 4.39 2.59 0.66 restraint successfully read: 2072 reading restraint 2073 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HA )) ((resid 71 and name HN )) 5.18 3.38 0.78 restraint successfully read: 2073 reading restraint 2074 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HD22 )) ((resid 69 and name HA )) 4.68 2.88 0.70 restraint successfully read: 2074 reading restraint 2075 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 69 and name HG2* )) 4.72 2.92 0.71 restraint successfully read: 2075 reading restraint 2076 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 69 and name HG1* )) 4.01 2.21 0.60 restraint successfully read: 2076 reading restraint 2077 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG1* )) ((resid 72 and name HE22 )) 3.79 1.99 0.57 restraint successfully read: 2077 reading restraint 2078 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG2* )) ((resid 70 and name HA )) 3.74 1.94 0.56 restraint successfully read: 2078 reading restraint 2079 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HA )) ((resid 69 and name HG1* )) 4.37 2.57 0.66 restraint successfully read: 2079 reading restraint 2080 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 69 and name HG1* )) 4.56 2.76 0.68 restraint successfully read: 2080 reading restraint 2081 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB2 )) ((resid 69 and name HG2* )) 4.50 2.70 0.68 restraint successfully read: 2081 reading restraint 2082 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB1 )) ((resid 69 and name HG2* )) 4.74 2.94 0.71 restraint successfully read: 2082 reading restraint 2083 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG2* )) ((resid 72 and name HG2 )) 5.22 3.42 0.78 restraint successfully read: 2083 reading restraint 2084 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 69 and name HA )) 5.82 4.02 0.87 restraint successfully read: 2084 reading restraint 2085 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HB )) ((resid 70 and name HD2* )) 5.42 3.62 0.81 restraint successfully read: 2085 reading restraint 2086 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG1* )) ((resid 70 and name HD2* )) 5.79 3.99 0.87 restraint successfully read: 2086 reading restraint 2087 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD1* )) ((resid 70 and name HA )) 4.95 3.15 0.74 restraint successfully read: 2087 reading restraint 2088 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HG2 )) ((resid 70 and name HD2* )) 3.99 2.19 0.60 restraint successfully read: 2088 reading restraint 2089 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HA )) ((resid 70 and name HD2* )) 5.23 3.43 0.78 restraint successfully read: 2089 reading restraint 2090 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 70 and name HD2* )) 5.53 3.73 0.83 restraint successfully read: 2090 reading restraint 2091 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ2 )) ((resid 70 and name HA )) 5.85 4.05 0.88 restraint successfully read: 2091 reading restraint 2092 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ2 )) ((resid 70 and name HB2 )) 4.70 2.90 0.70 restraint successfully read: 2092 reading restraint 2093 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HN )) ((resid 70 and name HD2* )) 4.43 2.63 0.66 restraint successfully read: 2093 reading restraint 2094 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ2 )) ((resid 70 and name HD2* )) 4.03 2.23 0.60 restraint successfully read: 2094 reading restraint 2095 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HH2 )) ((resid 70 and name HD2* )) 5.09 3.29 0.76 restraint successfully read: 2095 reading restraint 2096 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HD1 )) ((resid 70 and name HD2* )) 4.41 2.61 0.66 restraint successfully read: 2096 reading restraint 2097 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HN )) ((resid 70 and name HD2* )) 4.87 3.07 0.73 restraint successfully read: 2097 reading restraint 2098 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HA )) ((resid 75 and name HG1 )) 4.89 3.09 0.73 restraint successfully read: 2098 reading restraint 2099 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HA )) ((resid 74 and name HG2* )) 4.57 2.77 0.69 restraint successfully read: 2099 reading restraint 2100 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HG2* )) ((resid 71 and name HB1 )) 4.80 3.00 0.72 restraint successfully read: 2100 reading restraint 2101 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 102 and name HG2* )) 4.56 2.76 0.68 restraint successfully read: 2101 reading restraint 2102 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HB1 )) ((resid 102 and name HG2* )) 3.92 2.12 0.59 restraint successfully read: 2102 reading restraint 2103 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 72 and name HG2 )) 4.20 2.40 0.63 restraint successfully read: 2103 reading restraint 2104 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 73 and name HA )) 4.87 3.07 0.73 restraint successfully read: 2104 reading restraint 2105 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HA )) ((resid 72 and name HG2 )) 4.11 2.31 0.62 restraint successfully read: 2105 reading restraint 2106 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 72 and name HA )) 4.77 2.97 0.72 restraint successfully read: 2106 reading restraint 2107 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HD1* )) ((resid 94 and name HB1 )) 3.91 2.11 0.59 restraint successfully read: 2107 reading restraint 2108 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 72 and name HG2 )) 4.19 2.39 0.63 restraint successfully read: 2108 reading restraint 2109 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 74 and name HN )) 4.69 2.89 0.70 restraint successfully read: 2109 reading restraint 2110 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HN )) ((resid 75 and name HB2 )) 5.16 3.36 0.77 restraint successfully read: 2110 reading restraint 2111 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HG1 )) ((resid 73 and name HB* )) 4.65 2.85 0.70 restraint successfully read: 2111 reading restraint 2112 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HN )) ((resid 73 and name HB* )) 4.45 2.65 0.67 restraint successfully read: 2112 reading restraint 2113 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 70 and name HN )) ((resid 73 and name HB* )) 4.97 3.17 0.75 restraint successfully read: 2113 reading restraint 2114 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HN )) ((resid 73 and name HB* )) 6.00 4.20 0.90 restraint successfully read: 2114 reading restraint 2115 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HN )) ((resid 73 and name HB* )) 6.00 4.20 0.90 restraint successfully read: 2115 reading restraint 2116 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HB )) ((resid 73 and name HB* )) 5.21 3.41 0.78 restraint successfully read: 2116 reading restraint 2117 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HB2 )) ((resid 73 and name HB* )) 5.78 3.98 0.87 restraint successfully read: 2117 reading restraint 2118 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HB* )) ((resid 76 and name HG2* )) 4.97 3.17 0.75 restraint successfully read: 2118 reading restraint 2119 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HA )) ((resid 76 and name HG1* )) 4.51 2.71 0.68 restraint successfully read: 2119 reading restraint 2120 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HB* )) ((resid 74 and name HG2* )) 5.44 3.64 0.82 restraint successfully read: 2120 reading restraint 2121 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HB* )) ((resid 76 and name HG1* )) 5.86 4.06 0.88 restraint successfully read: 2121 reading restraint 2122 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HG2* )) 4.32 2.52 0.65 restraint successfully read: 2122 reading restraint 2123 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 77 and name HG2* )) 4.64 2.84 0.70 restraint successfully read: 2123 reading restraint 2124 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HB )) ((resid 75 and name HB2 )) 5.21 3.41 0.78 restraint successfully read: 2124 reading restraint 2125 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 75 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 2125 reading restraint 2126 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB2 )) ((resid 76 and name HG1* )) 6.00 4.20 0.90 restraint successfully read: 2126 reading restraint 2127 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 75 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2127 reading restraint 2128 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HD1 )) ((resid 74 and name HA )) 3.88 2.08 0.58 restraint successfully read: 2128 reading restraint 2129 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HZ3 )) ((resid 76 and name HG1* )) 3.37 1.57 0.51 restraint successfully read: 2129 reading restraint 2130 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG1* )) ((resid 99 and name HD* )) 3.93 2.13 0.59 restraint successfully read: 2130 reading restraint 2131 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG1* )) ((resid 104 and name HE* )) 4.06 2.26 0.61 restraint successfully read: 2131 reading restraint 2132 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG1* )) ((resid 104 and name HZ )) 4.07 2.27 0.61 restraint successfully read: 2132 reading restraint 2133 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 79 and name HD* )) 4.85 3.05 0.73 restraint successfully read: 2133 reading restraint 2134 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 99 and name HD* )) 4.27 2.47 0.64 restraint successfully read: 2134 reading restraint 2135 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 99 and name HE* )) 3.98 2.18 0.60 restraint successfully read: 2135 reading restraint 2136 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 99 and name HZ )) 3.92 2.12 0.59 restraint successfully read: 2136 reading restraint 2137 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 78 and name HB2 )) 4.47 2.67 0.67 restraint successfully read: 2137 reading restraint 2138 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HB )) ((resid 75 and name HG2 )) 5.41 3.61 0.81 restraint successfully read: 2138 reading restraint 2139 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 75 and name HG2 )) 4.63 2.83 0.69 restraint successfully read: 2139 reading restraint 2140 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 75 and name HA )) 3.61 1.81 0.54 restraint successfully read: 2140 reading restraint 2141 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HA )) ((resid 75 and name HA )) 5.37 3.57 0.81 restraint successfully read: 2141 reading restraint 2142 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HA )) ((resid 76 and name HA )) 5.76 3.96 0.86 restraint successfully read: 2142 reading restraint 2143 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB1 )) ((resid 76 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2143 reading restraint 2144 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HG1 )) ((resid 99 and name HE* )) 4.63 2.83 0.69 restraint successfully read: 2144 reading restraint 2145 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 54 and name HG1 )) 3.82 2.02 0.57 restraint successfully read: 2145 reading restraint 2146 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 75 and name HG1 )) 4.76 2.96 0.71 restraint successfully read: 2146 reading restraint 2147 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 76 and name HA )) 5.46 3.66 0.82 restraint successfully read: 2147 reading restraint 2148 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HG12 )) 5.93 4.13 0.89 restraint successfully read: 2148 reading restraint 2149 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 76 and name HB )) 3.81 2.01 0.57 restraint successfully read: 2149 reading restraint 2150 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 76 and name HB )) 4.11 2.31 0.62 restraint successfully read: 2150 reading restraint 2151 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HB )) ((resid 77 and name HG11 )) 4.33 2.53 0.65 restraint successfully read: 2151 reading restraint 2152 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 58 and name HB2 )) 4.74 2.94 0.71 restraint successfully read: 2152 reading restraint 2153 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HA )) ((resid 76 and name HG2* )) 3.54 1.74 0.53 restraint successfully read: 2153 reading restraint 2154 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 76 and name HG2* )) 4.89 3.09 0.73 restraint successfully read: 2154 reading restraint 2155 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB2 )) ((resid 76 and name HA )) 4.28 2.48 0.64 restraint successfully read: 2155 reading restraint 2156 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB2 )) ((resid 76 and name HB )) 4.89 3.09 0.73 restraint successfully read: 2156 reading restraint 2157 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 80 and name HN )) 6.00 4.20 0.90 restraint successfully read: 2157 reading restraint 2158 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 101 and name HN )) 6.00 4.20 0.90 restraint successfully read: 2158 reading restraint 2159 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HZ2 )) ((resid 77 and name HG2* )) 5.16 3.36 0.77 restraint successfully read: 2159 reading restraint 2160 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HD1 )) ((resid 77 and name HG2* )) 5.77 3.97 0.87 restraint successfully read: 2160 reading restraint 2161 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HE3 )) ((resid 77 and name HD1* )) 5.24 3.44 0.79 restraint successfully read: 2161 reading restraint 2162 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 77 and name HD1* )) 4.61 2.81 0.69 restraint successfully read: 2162 reading restraint 2163 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 77 and name HD1* )) 4.57 2.77 0.69 restraint successfully read: 2163 reading restraint 2164 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HA )) ((resid 77 and name HD1* )) 4.45 2.65 0.67 restraint successfully read: 2164 reading restraint 2165 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG1* )) ((resid 77 and name HA )) 4.38 2.58 0.66 restraint successfully read: 2165 reading restraint 2166 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HA )) ((resid 81 and name HN )) 4.88 3.08 0.73 restraint successfully read: 2166 reading restraint 2167 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HG2* )) ((resid 78 and name HB1 )) 5.20 3.40 0.78 restraint successfully read: 2167 reading restraint 2168 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB1 )) ((resid 99 and name HZ )) 4.55 2.75 0.68 restraint successfully read: 2168 reading restraint 2169 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HA )) ((resid 83 and name HG )) 4.49 2.69 0.67 restraint successfully read: 2169 reading restraint 2170 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HA )) ((resid 83 and name HD1* )) 3.61 1.81 0.54 restraint successfully read: 2170 reading restraint 2171 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 80 and name HA )) 4.46 2.66 0.67 restraint successfully read: 2171 reading restraint 2172 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HZ2 )) ((resid 80 and name HA )) 3.80 2.00 0.57 restraint successfully read: 2172 reading restraint 2173 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HH2 )) ((resid 80 and name HA )) 3.61 1.81 0.54 restraint successfully read: 2173 reading restraint 2174 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB1 )) ((resid 78 and name HB2 )) 5.27 3.47 0.79 restraint successfully read: 2174 reading restraint 2175 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HN )) ((resid 86 and name HG1 )) 5.24 3.44 0.79 restraint successfully read: 2175 reading restraint 2176 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 86 and name HB1 )) 4.65 2.85 0.70 restraint successfully read: 2176 reading restraint 2177 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 86 and name HG1 )) 5.10 3.30 0.77 restraint successfully read: 2177 reading restraint 2178 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 87 and name HA )) 4.34 2.54 0.65 restraint successfully read: 2178 reading restraint 2179 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HB2 )) ((resid 72 and name HB1 )) 4.74 2.94 0.71 restraint successfully read: 2179 reading restraint 2180 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 88 and name HB1 )) 4.63 2.83 0.69 restraint successfully read: 2180 reading restraint 2181 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HA )) ((resid 25 and name HB )) 4.88 3.08 0.73 restraint successfully read: 2181 reading restraint 2182 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 88 and name HB2 )) 4.26 2.46 0.64 restraint successfully read: 2182 reading restraint 2183 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HA )) 4.74 2.94 0.71 restraint successfully read: 2183 reading restraint 2184 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HB1 )) 3.49 1.69 0.52 restraint successfully read: 2184 reading restraint 2185 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG12 )) ((resid 77 and name HD1* )) 3.98 2.18 0.60 restraint successfully read: 2185 reading restraint 2186 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HG1 )) 3.63 1.83 0.54 restraint successfully read: 2186 reading restraint 2187 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB1 )) ((resid 88 and name HB1 )) 5.45 3.65 0.82 restraint successfully read: 2187 reading restraint 2188 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB2 )) ((resid 88 and name HB1 )) 5.45 3.65 0.82 restraint successfully read: 2188 reading restraint 2189 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB2 )) ((resid 88 and name HB2 )) 4.74 2.94 0.71 restraint successfully read: 2189 reading restraint 2190 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB2 )) ((resid 88 and name HD2 )) 4.22 2.42 0.63 restraint successfully read: 2190 reading restraint 2191 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HE2 )) 4.46 2.66 0.67 restraint successfully read: 2191 reading restraint 2192 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HE1 )) 4.46 2.66 0.67 restraint successfully read: 2192 reading restraint 2193 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB1 )) ((resid 88 and name HB2 )) 4.74 2.94 0.71 restraint successfully read: 2193 reading restraint 2194 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB1 )) ((resid 88 and name HD2 )) 4.22 2.42 0.63 restraint successfully read: 2194 reading restraint 2195 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HB* )) ((resid 96 and name HB2 )) 4.52 2.72 0.68 restraint successfully read: 2195 reading restraint 2196 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HB* )) ((resid 94 and name HA )) 3.95 2.15 0.59 restraint successfully read: 2196 reading restraint 2197 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HB* )) ((resid 95 and name HN )) 4.98 3.18 0.75 restraint successfully read: 2197 reading restraint 2198 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HG2* )) ((resid 94 and name HG1 )) 4.26 2.46 0.64 restraint successfully read: 2198 reading restraint 2199 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HD1* )) ((resid 94 and name HG1 )) 3.88 2.08 0.58 restraint successfully read: 2199 reading restraint 2200 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HB* )) ((resid 94 and name HG2 )) 3.97 2.17 0.60 restraint successfully read: 2200 reading restraint 2201 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HG2* )) ((resid 94 and name HG2 )) 4.76 2.96 0.71 restraint successfully read: 2201 reading restraint 2202 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HA )) ((resid 98 and name HB2 )) 4.25 2.45 0.64 restraint successfully read: 2202 reading restraint 2203 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HD1* )) ((resid 95 and name HB* )) 3.82 2.02 0.57 restraint successfully read: 2203 reading restraint 2204 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HE3 )) ((resid 95 and name HB* )) 4.40 2.60 0.66 restraint successfully read: 2204 reading restraint 2205 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HB* )) ((resid 99 and name HD* )) 4.12 2.32 0.62 restraint successfully read: 2205 reading restraint 2206 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HB* )) ((resid 104 and name HE* )) 4.25 2.45 0.64 restraint successfully read: 2206 reading restraint 2207 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HB* )) ((resid 104 and name HZ )) 4.63 2.83 0.69 restraint successfully read: 2207 reading restraint 2208 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 95 and name HA )) 4.98 3.18 0.75 restraint successfully read: 2208 reading restraint 2209 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HB* )) ((resid 96 and name HB1 )) 5.83 4.03 0.87 restraint successfully read: 2209 reading restraint 2210 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 98 and name HG2 )) 5.32 3.52 0.80 restraint successfully read: 2210 reading restraint 2211 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HA )) ((resid 100 and name HG2 )) 4.25 2.45 0.64 restraint successfully read: 2211 reading restraint 2212 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB1 )) ((resid 102 and name HB )) 5.42 3.62 0.81 restraint successfully read: 2212 reading restraint 2213 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 99 and name HA )) 4.82 3.02 0.72 restraint successfully read: 2213 reading restraint 2214 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HN )) ((resid 100 and name HD1 )) 4.16 2.36 0.62 restraint successfully read: 2214 reading restraint 2215 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HN )) ((resid 100 and name HD2 )) 4.41 2.61 0.66 restraint successfully read: 2215 reading restraint 2216 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HD* )) ((resid 100 and name HD2 )) 4.74 2.94 0.71 restraint successfully read: 2216 reading restraint 2217 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 100 and name HA )) ((resid 102 and name HN )) 4.59 2.79 0.69 restraint successfully read: 2217 reading restraint 2218 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HD* )) ((resid 100 and name HG2 )) 6.00 4.20 0.90 restraint successfully read: 2218 reading restraint 2219 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB1 )) ((resid 100 and name HD1 )) 5.06 3.26 0.76 restraint successfully read: 2219 reading restraint 2220 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HH2 )) ((resid 81 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 2220 reading restraint 2221 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HE3 )) ((resid 81 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 2221 reading restraint 2222 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HA )) ((resid 102 and name HG2* )) 4.67 2.87 0.70 restraint successfully read: 2222 reading restraint 2223 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 101 and name HB1 )) ((resid 102 and name HG2* )) 4.44 2.64 0.67 restraint successfully read: 2223 reading restraint 2224 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HG )) ((resid 102 and name HG1* )) 5.52 3.72 0.83 restraint successfully read: 2224 reading restraint 2225 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB1 )) ((resid 102 and name HG1* )) 4.59 2.79 0.69 restraint successfully read: 2225 reading restraint 2226 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD1* )) ((resid 17 and name HD2* )) 3.94 2.14 0.59 restraint successfully read: 2226 reading restraint 2227 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 102 and name HG2* )) 4.77 2.97 0.72 restraint successfully read: 2227 reading restraint 2228 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HG1 )) ((resid 102 and name HG2* )) 3.49 1.69 0.52 restraint successfully read: 2228 reading restraint 2229 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB1 )) ((resid 102 and name HG2* )) 3.47 1.67 0.52 restraint successfully read: 2229 reading restraint 2230 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB1 )) ((resid 102 and name HG1* )) 5.29 3.49 0.79 restraint successfully read: 2230 reading restraint 2231 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HN )) ((resid 102 and name HG1* )) 5.02 3.22 0.75 restraint successfully read: 2231 reading restraint 2232 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 102 and name HG1* )) 4.99 3.19 0.75 restraint successfully read: 2232 reading restraint 2233 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HG1* )) ((resid 103 and name HG2* )) 4.08 2.28 0.61 restraint successfully read: 2233 reading restraint 2234 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HA )) ((resid 103 and name HB )) 4.25 2.45 0.64 restraint successfully read: 2234 reading restraint 2235 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HB )) ((resid 104 and name HA )) 4.88 3.08 0.73 restraint successfully read: 2235 reading restraint 2236 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HA )) ((resid 103 and name HG1* )) 4.49 2.69 0.67 restraint successfully read: 2236 reading restraint 2237 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HA )) ((resid 103 and name HG2* )) 4.96 3.16 0.74 restraint successfully read: 2237 reading restraint 2238 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HG1* )) ((resid 104 and name HA )) 4.00 2.20 0.60 restraint successfully read: 2238 reading restraint 2239 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HN )) ((resid 103 and name HG1* )) 4.04 2.24 0.61 restraint successfully read: 2239 reading restraint 2240 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HG1* )) ((resid 104 and name HN )) 3.42 1.62 0.51 restraint successfully read: 2240 reading restraint 2241 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 104 and name HA )) 4.62 2.82 0.69 restraint successfully read: 2241 reading restraint 2242 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HG1* )) ((resid 104 and name HB2 )) 5.29 3.49 0.79 restraint successfully read: 2242 reading restraint 2243 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HG1* )) ((resid 104 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2243 reading restraint 2244 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HB2 )) ((resid 83 and name HD2* )) 4.38 2.58 0.66 restraint successfully read: 2244 reading restraint 2245 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HG1* )) ((resid 105 and name HA )) 4.64 2.84 0.70 restraint successfully read: 2245 reading restraint 2246 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 9 and name HA )) 4.65 2.85 0.70 restraint successfully read: 2246 reading restraint 2247 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 17 and name HG )) 5.97 4.17 0.90 restraint successfully read: 2247 reading restraint 2248 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 11 and name HG12 )) 4.45 2.65 0.67 restraint successfully read: 2248 reading restraint 2249 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HA )) ((resid 11 and name HG11 )) 4.46 2.66 0.67 restraint successfully read: 2249 reading restraint 2250 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG11 )) ((resid 28 and name HG11 )) 3.17 1.37 0.48 restraint successfully read: 2250 reading restraint 2251 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD1* )) ((resid 55 and name HG )) 2.68 0.88 0.40 restraint successfully read: 2251 reading restraint 2252 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HB )) ((resid 51 and name HD1* )) 3.97 2.17 0.60 restraint successfully read: 2252 reading restraint 2253 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HA )) ((resid 25 and name HA )) 3.77 1.97 0.57 restraint successfully read: 2253 reading restraint 2254 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HG )) ((resid 20 and name HN )) 5.50 3.70 0.83 restraint successfully read: 2254 reading restraint 2255 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 102 and name HG2* )) 3.66 1.86 0.55 restraint successfully read: 2255 reading restraint 2256 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HA )) ((resid 22 and name HB* )) 4.18 2.38 0.63 restraint successfully read: 2256 reading restraint 2257 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HB* )) ((resid 25 and name HG1* )) 6.00 4.20 0.90 restraint successfully read: 2257 reading restraint 2258 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HB* )) ((resid 37 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 2258 reading restraint 2259 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG11 )) ((resid 24 and name HA )) 4.92 3.12 0.74 restraint successfully read: 2259 reading restraint 2260 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HN )) ((resid 25 and name HA )) 4.83 3.03 0.72 restraint successfully read: 2260 reading restraint 2261 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HB )) ((resid 36 and name HD2* )) 3.70 1.90 0.56 restraint successfully read: 2261 reading restraint 2262 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HB1 )) ((resid 35 and name HA )) 4.71 2.91 0.71 restraint successfully read: 2262 reading restraint 2263 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 27 and name HA )) 4.72 2.92 0.71 restraint successfully read: 2263 reading restraint 2264 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HA )) ((resid 60 and name HH2 )) 5.08 3.28 0.76 restraint successfully read: 2264 reading restraint 2265 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HA )) ((resid 34 and name HB2 )) 5.68 3.88 0.85 restraint successfully read: 2265 reading restraint 2266 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG2* )) ((resid 32 and name HN )) 4.88 3.08 0.73 restraint successfully read: 2266 reading restraint 2267 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 29 and name HG2* )) 5.04 3.24 0.76 restraint successfully read: 2267 reading restraint 2268 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HB )) ((resid 33 and name HA )) 4.62 2.82 0.69 restraint successfully read: 2268 reading restraint 2269 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 28 and name HG2* )) ((resid 33 and name HA )) 3.77 1.97 0.57 restraint successfully read: 2269 reading restraint 2270 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG2* )) ((resid 34 and name HB2 )) 2.96 1.16 0.44 restraint successfully read: 2270 reading restraint 2271 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HG1 )) ((resid 36 and name HD2* )) 5.34 3.54 0.80 restraint successfully read: 2271 reading restraint 2272 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HA )) ((resid 40 and name HD* )) 4.84 3.04 0.73 restraint successfully read: 2272 reading restraint 2273 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 39 and name HA )) 4.71 2.91 0.71 restraint successfully read: 2273 reading restraint 2274 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HA )) ((resid 82 and name HB2 )) 3.77 1.97 0.57 restraint successfully read: 2274 reading restraint 2275 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HA )) ((resid 82 and name HB1 )) 3.78 1.98 0.57 restraint successfully read: 2275 reading restraint 2276 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 82 and name HB1 )) 4.18 2.38 0.63 restraint successfully read: 2276 reading restraint 2277 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HB2 )) ((resid 86 and name HE21 )) 4.51 2.71 0.68 restraint successfully read: 2277 reading restraint 2278 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HB1 )) ((resid 83 and name HN )) 3.53 1.73 0.53 restraint successfully read: 2278 reading restraint 2279 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HN )) ((resid 82 and name HB1 )) 3.08 1.28 0.46 restraint successfully read: 2279 reading restraint 2280 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HB2 )) ((resid 83 and name HN )) 3.68 1.88 0.55 restraint successfully read: 2280 reading restraint 2281 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HE21 )) ((resid 104 and name HB2 )) 4.37 2.57 0.66 restraint successfully read: 2281 reading restraint 2282 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HN )) ((resid 82 and name HB2 )) 3.03 1.23 0.45 restraint successfully read: 2282 reading restraint 2283 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HB1 )) ((resid 86 and name HE21 )) 4.25 2.45 0.64 restraint successfully read: 2283 reading restraint 2284 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HA )) ((resid 82 and name HB2 )) 2.89 1.09 0.43 restraint successfully read: 2284 reading restraint 2285 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HA )) ((resid 85 and name HD21 )) 4.31 2.51 0.65 restraint successfully read: 2285 reading restraint 2286 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HA )) ((resid 86 and name HN )) 4.80 3.00 0.72 restraint successfully read: 2286 reading restraint 2287 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HA )) ((resid 85 and name HD22 )) 4.31 2.51 0.65 restraint successfully read: 2287 reading restraint 2288 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HA )) ((resid 85 and name HN )) 4.25 2.45 0.64 restraint successfully read: 2288 reading restraint 2289 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 40 and name HE* )) 4.07 2.27 0.61 restraint successfully read: 2289 reading restraint 2290 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HA )) ((resid 47 and name HB* )) 4.89 3.09 0.73 restraint successfully read: 2290 reading restraint 2291 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HB1 )) ((resid 83 and name HG )) 4.05 2.25 0.61 restraint successfully read: 2291 reading restraint 2292 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HB1 )) ((resid 83 and name HD2* )) 4.18 2.38 0.63 restraint successfully read: 2292 reading restraint 2293 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HN )) ((resid 41 and name HE* )) 5.41 3.61 0.81 restraint successfully read: 2293 reading restraint 2294 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HA )) ((resid 50 and name HG1 )) 4.64 2.84 0.70 restraint successfully read: 2294 reading restraint 2295 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HA )) ((resid 50 and name HG2 )) 5.56 3.76 0.83 restraint successfully read: 2295 reading restraint 2296 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 51 and name HB1 )) 5.79 3.99 0.87 restraint successfully read: 2296 reading restraint 2297 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 51 and name HG )) 5.59 3.79 0.84 restraint successfully read: 2297 reading restraint 2298 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HA )) ((resid 55 and name HN )) 5.21 3.41 0.78 restraint successfully read: 2298 reading restraint 2299 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HN )) ((resid 51 and name HD2* )) 5.30 3.50 0.80 restraint successfully read: 2299 reading restraint 2300 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HD1 )) ((resid 51 and name HD2* )) 5.02 3.22 0.75 restraint successfully read: 2300 reading restraint 2301 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD2* )) ((resid 73 and name HA )) 5.23 3.43 0.78 restraint successfully read: 2301 reading restraint 2302 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 70 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2302 reading restraint 2303 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 51 and name HA )) 4.36 2.56 0.65 restraint successfully read: 2303 reading restraint 2304 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HB2 )) ((resid 70 and name HD1* )) 4.20 2.40 0.63 restraint successfully read: 2304 reading restraint 2305 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HG2 )) ((resid 70 and name HD1* )) 4.43 2.63 0.66 restraint successfully read: 2305 reading restraint 2306 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HG1 )) ((resid 70 and name HD1* )) 4.46 2.66 0.67 restraint successfully read: 2306 reading restraint 2307 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HD1 )) ((resid 70 and name HD1* )) 5.01 3.21 0.75 restraint successfully read: 2307 reading restraint 2308 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 49 and name HE22 )) ((resid 52 and name HE2 )) 4.97 3.17 0.75 restraint successfully read: 2308 reading restraint 2309 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 61 and name HB )) 4.91 3.11 0.74 restraint successfully read: 2309 reading restraint 2310 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB2 )) ((resid 56 and name HA )) 5.19 3.39 0.78 restraint successfully read: 2310 reading restraint 2311 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HA )) ((resid 66 and name HB2 )) 5.96 4.16 0.89 restraint successfully read: 2311 reading restraint 2312 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 58 and name HG2 )) 4.19 2.39 0.63 restraint successfully read: 2312 reading restraint 2313 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 59 and name HA )) ((resid 61 and name HN )) 4.17 2.37 0.63 restraint successfully read: 2313 reading restraint 2314 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 59 and name HB2 )) ((resid 61 and name HN )) 6.00 4.20 0.90 restraint successfully read: 2314 reading restraint 2315 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 59 and name HB1 )) ((resid 61 and name HN )) 6.00 4.20 0.90 restraint successfully read: 2315 reading restraint 2316 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 67 and name HN )) 4.50 2.70 0.68 restraint successfully read: 2316 reading restraint 2317 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 68 and name HD21 )) 5.07 3.27 0.76 restraint successfully read: 2317 reading restraint 2318 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HB* )) ((resid 65 and name HA )) 4.47 2.67 0.67 restraint successfully read: 2318 reading restraint 2319 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 65 and name HA )) 4.54 2.74 0.68 restraint successfully read: 2319 reading restraint 2320 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name HD1* )) ((resid 70 and name HD2* )) 5.18 3.38 0.78 restraint successfully read: 2320 reading restraint 2321 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 67 and name HG11 )) 5.90 4.10 0.89 restraint successfully read: 2321 reading restraint 2322 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name HA )) ((resid 70 and name HN )) 4.68 2.88 0.70 restraint successfully read: 2322 reading restraint 2323 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 69 and name HB )) 3.68 1.88 0.55 restraint successfully read: 2323 reading restraint 2324 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HG )) ((resid 69 and name HG2* )) 3.92 2.12 0.59 restraint successfully read: 2324 reading restraint 2325 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ2 )) ((resid 70 and name HD1* )) 3.86 2.06 0.58 restraint successfully read: 2325 reading restraint 2326 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 55 and name HD1* )) 4.99 3.19 0.75 restraint successfully read: 2326 reading restraint 2327 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HN )) ((resid 70 and name HD1* )) 4.31 2.51 0.65 restraint successfully read: 2327 reading restraint 2328 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 69 and name HN )) 4.71 2.91 0.71 restraint successfully read: 2328 reading restraint 2329 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HB1 )) ((resid 70 and name HD2* )) 3.21 1.41 0.48 restraint successfully read: 2329 reading restraint 2330 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HG )) ((resid 70 and name HD2* )) 4.72 2.92 0.71 restraint successfully read: 2330 reading restraint 2331 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HA )) ((resid 73 and name HB* )) 4.98 3.18 0.75 restraint successfully read: 2331 reading restraint 2332 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HA )) ((resid 75 and name HN )) 4.57 2.77 0.69 restraint successfully read: 2332 reading restraint 2333 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HA )) ((resid 74 and name HN )) 3.98 2.18 0.60 restraint successfully read: 2333 reading restraint 2334 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 71 and name HA )) ((resid 73 and name HN )) 4.62 2.82 0.69 restraint successfully read: 2334 reading restraint 2335 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HB* )) ((resid 74 and name HB )) 4.83 3.03 0.72 restraint successfully read: 2335 reading restraint 2336 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 73 and name HA )) 4.63 2.83 0.69 restraint successfully read: 2336 reading restraint 2337 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HA )) ((resid 78 and name HD22 )) 4.78 2.98 0.72 restraint successfully read: 2337 reading restraint 2338 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HA )) ((resid 79 and name HN )) 4.51 2.71 0.68 restraint successfully read: 2338 reading restraint 2339 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HN )) ((resid 75 and name HG1 )) 5.11 3.31 0.77 restraint successfully read: 2339 reading restraint 2340 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB2 )) ((resid 76 and name HG2* )) 3.65 1.85 0.55 restraint successfully read: 2340 reading restraint 2341 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 99 and name HD* )) 3.53 1.73 0.53 restraint successfully read: 2341 reading restraint 2342 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 99 and name HE* )) 3.86 2.06 0.58 restraint successfully read: 2342 reading restraint 2343 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 104 and name HZ )) 3.94 2.14 0.59 restraint successfully read: 2343 reading restraint 2344 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 79 and name HN )) 5.40 3.60 0.81 restraint successfully read: 2344 reading restraint 2345 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HA )) ((resid 80 and name HZ2 )) 5.05 3.25 0.76 restraint successfully read: 2345 reading restraint 2346 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HA )) ((resid 80 and name HZ2 )) 4.38 2.58 0.66 restraint successfully read: 2346 reading restraint 2347 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 86 and name HB2 )) 4.65 2.85 0.70 restraint successfully read: 2347 reading restraint 2348 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 88 and name HD2 )) 4.53 2.73 0.68 restraint successfully read: 2348 reading restraint 2349 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 83 and name HG )) 4.01 2.21 0.60 restraint successfully read: 2349 reading restraint 2350 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 88 and name HG1 )) 4.65 2.85 0.70 restraint successfully read: 2350 reading restraint 2351 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 88 and name HG2 )) 4.65 2.85 0.70 restraint successfully read: 2351 reading restraint 2352 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HB1 )) ((resid 83 and name HD1* )) 3.67 1.87 0.55 restraint successfully read: 2352 reading restraint 2353 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HB1 )) ((resid 84 and name HN )) 4.68 2.88 0.70 restraint successfully read: 2353 reading restraint 2354 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HA )) ((resid 104 and name HB2 )) 5.18 3.38 0.78 restraint successfully read: 2354 reading restraint 2355 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HB1 )) ((resid 83 and name HA )) 5.08 3.28 0.76 restraint successfully read: 2355 reading restraint 2356 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HG2 )) 3.63 1.83 0.54 restraint successfully read: 2356 reading restraint 2357 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HD2 )) 2.94 1.14 0.44 restraint successfully read: 2357 reading restraint 2358 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HB2 )) 3.08 1.28 0.46 restraint successfully read: 2358 reading restraint 2359 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 86 and name HB1 )) 4.66 2.86 0.70 restraint successfully read: 2359 reading restraint 2360 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 86 and name HB2 )) 4.66 2.86 0.70 restraint successfully read: 2360 reading restraint 2361 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HB2 )) ((resid 83 and name HD1* )) 3.67 1.87 0.55 restraint successfully read: 2361 reading restraint 2362 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD1* )) ((resid 90 and name HG2* )) 3.72 1.92 0.56 restraint successfully read: 2362 reading restraint 2363 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 90 and name HG2* )) 3.41 1.61 0.51 restraint successfully read: 2363 reading restraint 2364 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 83 and name HD1* )) 4.06 2.26 0.61 restraint successfully read: 2364 reading restraint 2365 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 83 and name HD2* )) 2.73 0.93 0.41 restraint successfully read: 2365 reading restraint 2366 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HA )) ((resid 83 and name HD2* )) 4.20 2.40 0.63 restraint successfully read: 2366 reading restraint 2367 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD1* )) ((resid 89 and name HA )) 5.01 3.21 0.75 restraint successfully read: 2367 reading restraint 2368 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 83 and name HD1* )) 3.73 1.93 0.56 restraint successfully read: 2368 reading restraint 2369 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HZ2 )) ((resid 83 and name HD1* )) 3.38 1.58 0.51 restraint successfully read: 2369 reading restraint 2370 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 83 and name HD1* )) 3.91 2.11 0.59 restraint successfully read: 2370 reading restraint 2371 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 83 and name HD2* )) 3.46 1.66 0.52 restraint successfully read: 2371 reading restraint 2372 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 86 and name HE21 )) 3.73 1.93 0.56 restraint successfully read: 2372 reading restraint 2373 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HN )) ((resid 83 and name HD2* )) 3.39 1.59 0.51 restraint successfully read: 2373 reading restraint 2374 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 83 and name HD2* )) 3.74 1.94 0.56 restraint successfully read: 2374 reading restraint 2375 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HH2 )) ((resid 83 and name HG )) 5.10 3.30 0.77 restraint successfully read: 2375 reading restraint 2376 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 83 and name HG )) 5.51 3.71 0.83 restraint successfully read: 2376 reading restraint 2377 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HN )) 4.10 2.30 0.62 restraint successfully read: 2377 reading restraint 2378 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HA )) ((resid 86 and name HG1 )) 5.12 3.32 0.77 restraint successfully read: 2378 reading restraint 2379 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HH2 )) ((resid 81 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2379 reading restraint 2380 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HE3 )) ((resid 81 and name HA )) 4.23 2.43 0.63 restraint successfully read: 2380 reading restraint 2381 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HZ3 )) ((resid 81 and name HA )) 4.70 2.90 0.70 restraint successfully read: 2381 reading restraint 2382 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 13 and name HB2 )) 5.98 4.18 0.90 restraint successfully read: 2382 reading restraint 2383 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 87 and name HN )) 3.96 2.16 0.59 restraint successfully read: 2383 reading restraint 2384 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 86 and name HN )) 4.79 2.99 0.72 restraint successfully read: 2384 reading restraint 2385 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HA )) ((resid 88 and name HA )) 4.82 3.02 0.72 restraint successfully read: 2385 reading restraint 2386 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HA )) ((resid 88 and name HD2 )) 5.01 3.21 0.75 restraint successfully read: 2386 reading restraint 2387 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HE21 )) ((resid 88 and name HE2 )) 5.11 3.31 0.77 restraint successfully read: 2387 reading restraint 2388 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HE21 )) ((resid 88 and name HE1 )) 5.11 3.31 0.77 restraint successfully read: 2388 reading restraint 2389 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD1* )) ((resid 54 and name HB2 )) 3.87 2.07 0.58 restraint successfully read: 2389 reading restraint 2390 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HB2 )) ((resid 102 and name HG2* )) 3.53 1.73 0.53 restraint successfully read: 2390 reading restraint 2391 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 90 and name HD1* )) 3.54 1.74 0.53 restraint successfully read: 2391 reading restraint 2392 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HZ2 )) ((resid 90 and name HD1* )) 4.35 2.55 0.65 restraint successfully read: 2392 reading restraint 2393 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 90 and name HD1* )) 5.41 3.61 0.81 restraint successfully read: 2393 reading restraint 2394 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HA )) ((resid 104 and name HD* )) 4.82 3.02 0.72 restraint successfully read: 2394 reading restraint 2395 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 98 and name HG1 )) 5.32 3.52 0.80 restraint successfully read: 2395 reading restraint 2396 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 98 and name HE2 )) 5.60 3.80 0.84 restraint successfully read: 2396 reading restraint 2397 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 98 and name HE1 )) 5.60 3.80 0.84 restraint successfully read: 2397 reading restraint 2398 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB1 )) ((resid 100 and name HD2 )) 4.34 2.54 0.65 restraint successfully read: 2398 reading restraint 2399 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG1* )) ((resid 102 and name HG1* )) 4.70 2.90 0.70 restraint successfully read: 2399 reading restraint 2400 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 73 and name HA )) ((resid 102 and name HG2* )) 4.13 2.33 0.62 restraint successfully read: 2400 reading restraint 2401 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB2 )) ((resid 102 and name HG2* )) 3.89 2.09 0.58 restraint successfully read: 2401 reading restraint 2402 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB1 )) ((resid 103 and name HB )) 4.63 2.83 0.69 restraint successfully read: 2402 reading restraint 2403 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HB )) ((resid 103 and name HG2* )) 4.43 2.63 0.66 restraint successfully read: 2403 reading restraint 2404 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HA )) ((resid 104 and name HB2 )) 4.60 2.80 0.69 restraint successfully read: 2404 reading restraint 2405 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HE22 )) ((resid 103 and name HA )) 5.03 3.23 0.75 restraint successfully read: 2405 reading restraint 2406 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HA )) ((resid 104 and name HD* )) 4.84 3.04 0.73 restraint successfully read: 2406 reading restraint 2407 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 104 and name HA )) ((resid 105 and name HB2 )) 5.86 4.06 0.88 restraint successfully read: 2407 reading restraint 2408 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 104 and name HA )) ((resid 105 and name HB1 )) 5.86 4.06 0.88 restraint successfully read: 2408 reading restraint 2409 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 104 and name HA )) ((resid 105 and name HA )) 4.66 2.86 0.70 restraint successfully read: 2409 reading restraint 2410 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 108 and name HB2 )) ((resid 109 and name HD1* )) 4.65 2.85 0.70 restraint successfully read: 2410 reading restraint 2411 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 108 and name HB1 )) ((resid 109 and name HD1* )) 4.65 2.85 0.70 restraint successfully read: 2411 reading restraint 2412 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 108 and name HA )) ((resid 109 and name HD1* )) 4.12 2.32 0.62 restraint successfully read: 2412 reading restraint 2413 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 108 and name HD21 )) ((resid 109 and name HD1* )) 4.85 3.05 0.73 restraint successfully read: 2413 reading restraint 2414 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 108 and name HD22 )) ((resid 109 and name HD1* )) 4.85 3.05 0.73 restraint successfully read: 2414 reading restraint 2415 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HA )) ((resid 60 and name HN )) 4.95 3.15 0.74 restraint successfully read: 2415 reading restraint 2416 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB2 )) ((resid 60 and name HE1 )) 6.00 4.20 0.90 restraint successfully read: 2416 reading restraint 2417 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HA )) ((resid 61 and name HG12 )) 5.74 3.94 0.86 restraint successfully read: 2417 reading restraint 2418 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HD1 )) ((resid 61 and name HG12 )) 4.45 2.65 0.67 restraint successfully read: 2418 reading restraint 2419 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HD2 )) ((resid 61 and name HG12 )) 4.44 2.64 0.67 restraint successfully read: 2419 reading restraint 2420 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG1 )) ((resid 61 and name HG12 )) 5.73 3.93 0.86 restraint successfully read: 2420 reading restraint 2421 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB2 )) ((resid 61 and name HG12 )) 5.12 3.32 0.77 restraint successfully read: 2421 reading restraint 2422 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HD2 )) ((resid 61 and name HD1* )) 3.62 1.82 0.54 restraint successfully read: 2422 reading restraint 2423 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HA )) ((resid 23 and name HG2* )) 3.90 2.10 0.59 restraint successfully read: 2423 reading restraint 2424 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HB )) ((resid 24 and name HA )) 5.74 3.94 0.86 restraint successfully read: 2424 reading restraint 2425 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HA )) ((resid 39 and name HD* )) 5.87 4.07 0.88 restraint successfully read: 2425 reading restraint 2426 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HA )) ((resid 45 and name HB* )) 6.00 4.20 0.90 restraint successfully read: 2426 reading restraint 2427 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HA )) ((resid 42 and name HD1 )) 6.00 4.20 0.90 restraint successfully read: 2427 reading restraint 2428 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HB* )) ((resid 77 and name HD1* )) 3.13 1.33 0.47 restraint successfully read: 2428 reading restraint 2429 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HE1 )) ((resid 77 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 2429 reading restraint 2430 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HG1* )) ((resid 104 and name HD* )) 5.10 3.30 0.77 restraint successfully read: 2430 reading restraint 2431 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HG2* )) ((resid 104 and name HD* )) 5.15 3.35 0.77 restraint successfully read: 2431 reading restraint 2432 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD2* )) ((resid 41 and name HE* )) 4.15 2.35 0.62 restraint successfully read: 2432 reading restraint 2433 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HE2 )) ((resid 103 and name HG1* )) 4.75 2.95 0.71 restraint successfully read: 2433 reading restraint 2434 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HE1 )) ((resid 103 and name HG1* )) 4.75 2.95 0.71 restraint successfully read: 2434 reading restraint 2435 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 69 and name HG1* )) 3.69 1.89 0.55 restraint successfully read: 2435 reading restraint 2436 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 69 and name HG2* )) 5.29 3.49 0.79 restraint successfully read: 2436 reading restraint 2437 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB1 )) ((resid 72 and name HB2 )) 4.81 3.01 0.72 restraint successfully read: 2437 reading restraint 2438 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 69 and name HB )) 6.00 4.20 0.90 restraint successfully read: 2438 reading restraint 2439 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD1* )) ((resid 24 and name HN )) 3.55 1.75 0.53 restraint successfully read: 2439 reading restraint 2440 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 24 and name HN )) 4.94 3.14 0.74 restraint successfully read: 2440 reading restraint 2441 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HA )) ((resid 76 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 2441 reading restraint 2442 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 102 and name HG1* )) 4.42 2.62 0.66 restraint successfully read: 2442 reading restraint 2443 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG2* )) ((resid 76 and name HG2* )) 3.05 1.25 0.46 restraint successfully read: 2443 reading restraint 2444 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HB2 )) ((resid 18 and name HN )) 4.69 2.89 0.70 restraint successfully read: 2444 reading restraint 2445 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 42 and name HE1 )) 4.37 2.57 0.66 restraint successfully read: 2445 reading restraint 2446 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG2* )) ((resid 42 and name HE1 )) 4.72 2.92 0.71 restraint successfully read: 2446 reading restraint 2447 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HN )) ((resid 21 and name HG1* )) 5.31 3.51 0.80 restraint successfully read: 2447 reading restraint 2448 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 80 and name HH2 )) 5.62 3.82 0.84 restraint successfully read: 2448 reading restraint 2449 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 42 and name HD1 )) 4.19 2.39 0.63 restraint successfully read: 2449 reading restraint 2450 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG2* )) ((resid 22 and name HN )) 3.66 1.86 0.55 restraint successfully read: 2450 reading restraint 2451 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HN )) ((resid 21 and name HG2* )) 5.49 3.69 0.82 restraint successfully read: 2451 reading restraint 2452 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 29 and name HA )) 4.45 2.65 0.67 restraint successfully read: 2452 reading restraint 2453 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 58 and name HD1 )) 3.14 1.34 0.47 restraint successfully read: 2453 reading restraint 2454 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD2* )) ((resid 58 and name HD1 )) 3.72 1.92 0.56 restraint successfully read: 2454 reading restraint 2455 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 58 and name HD2 )) 3.62 1.82 0.54 restraint successfully read: 2455 reading restraint 2456 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD2* )) ((resid 58 and name HD2 )) 3.85 2.05 0.58 restraint successfully read: 2456 reading restraint 2457 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HN )) ((resid 40 and name HB2 )) 5.43 3.63 0.81 restraint successfully read: 2457 reading restraint 2458 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HB2 )) ((resid 51 and name HD1* )) 6.00 4.20 0.90 restraint successfully read: 2458 reading restraint 2459 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HB* )) ((resid 51 and name HD2* )) 5.35 3.55 0.80 restraint successfully read: 2459 reading restraint 2460 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HB* )) ((resid 77 and name HG12 )) 5.52 3.72 0.83 restraint successfully read: 2460 reading restraint 2461 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HB* )) ((resid 51 and name HD1* )) 6.00 4.20 0.90 restraint successfully read: 2461 reading restraint 2462 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HB1 )) ((resid 51 and name HD2* )) 6.00 4.20 0.90 restraint successfully read: 2462 reading restraint 2463 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 51 and name HD2* )) 4.33 2.53 0.65 restraint successfully read: 2463 reading restraint 2464 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 23 and name HG11 )) 5.37 3.57 0.81 restraint successfully read: 2464 reading restraint 2465 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HD1 )) ((resid 61 and name HG12 )) 6.00 4.20 0.90 restraint successfully read: 2465 reading restraint 2466 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HE3 )) ((resid 61 and name HD1* )) 6.00 4.20 0.90 restraint successfully read: 2466 reading restraint 2467 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 77 and name HG11 )) 5.71 3.91 0.86 restraint successfully read: 2467 reading restraint 2468 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 66 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 2468 reading restraint 2469 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 75 and name HG2 )) 4.30 2.50 0.65 restraint successfully read: 2469 reading restraint 2470 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HA )) ((resid 75 and name HG1 )) 3.25 1.45 0.49 restraint successfully read: 2470 reading restraint 2471 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 76 and name HG1* )) 3.41 1.61 0.51 restraint successfully read: 2471 reading restraint 2472 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HB )) ((resid 76 and name HG1* )) 3.68 1.88 0.55 restraint successfully read: 2472 reading restraint 2473 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HZ3 )) ((resid 95 and name HB* )) 4.50 2.70 0.68 restraint successfully read: 2473 reading restraint 2474 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB1 )) ((resid 102 and name HN )) 5.48 3.68 0.82 restraint successfully read: 2474 reading restraint 2475 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 41 and name HZ )) 4.36 2.56 0.65 restraint successfully read: 2475 reading restraint 2476 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HA )) ((resid 35 and name HG2 )) 4.74 2.94 0.71 restraint successfully read: 2476 reading restraint 2477 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HA )) ((resid 35 and name HG1 )) 4.74 2.94 0.71 restraint successfully read: 2477 reading restraint 2478 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HA )) ((resid 96 and name HE21 )) 4.32 2.52 0.65 restraint successfully read: 2478 reading restraint 2479 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HG2 )) ((resid 104 and name HD* )) 5.10 3.30 0.77 restraint successfully read: 2479 reading restraint 2480 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HG1 )) ((resid 104 and name HD* )) 5.10 3.30 0.77 restraint successfully read: 2480 reading restraint 2481 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HE21 )) ((resid 101 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2481 reading restraint 2482 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HA )) ((resid 83 and name HN )) 4.15 2.35 0.62 restraint successfully read: 2482 reading restraint 2483 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 99 and name HZ )) 4.01 2.21 0.60 restraint successfully read: 2483 reading restraint 2484 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG1* )) ((resid 99 and name HZ )) 4.98 3.18 0.75 restraint successfully read: 2484 reading restraint 2485 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HA )) ((resid 21 and name HG2* )) 4.54 2.74 0.68 restraint successfully read: 2485 reading restraint 2486 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HH2 )) ((resid 77 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 2486 reading restraint 2487 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 35 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 2487 reading restraint 2488 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 35 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2488 reading restraint 2489 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name HA )) ((resid 55 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2489 reading restraint 2490 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 61 and name HG12 )) 5.42 3.62 0.81 restraint successfully read: 2490 reading restraint 2491 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 61 and name HG11 )) 5.89 4.09 0.88 restraint successfully read: 2491 reading restraint 2492 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 55 and name HG )) 4.99 3.19 0.75 restraint successfully read: 2492 reading restraint 2493 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HB1 )) ((resid 55 and name HD2* )) 6.00 4.20 0.90 restraint successfully read: 2493 reading restraint 2494 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 72 and name HB2 )) ((resid 76 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 2494 reading restraint 2495 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 105 and name HN )) 5.18 3.38 0.78 restraint successfully read: 2495 reading restraint 2496 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HN )) ((resid 92 and name HE* )) 6.00 4.20 0.90 restraint successfully read: 2496 reading restraint 2497 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 104 and name HN )) 5.17 3.37 0.78 restraint successfully read: 2497 reading restraint 2498 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 106 and name HN )) 5.49 3.69 0.82 restraint successfully read: 2498 reading restraint 2499 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 93 and name HN )) 5.11 3.31 0.77 restraint successfully read: 2499 reading restraint 2500 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 96 and name HE21 )) 4.77 2.97 0.72 restraint successfully read: 2500 reading restraint 2501 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 104 and name HD* )) 3.99 2.19 0.60 restraint successfully read: 2501 reading restraint 2502 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 104 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2502 reading restraint 2503 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 105 and name HA )) 3.96 2.16 0.59 restraint successfully read: 2503 reading restraint 2504 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 93 and name HA )) 4.27 2.47 0.64 restraint successfully read: 2504 reading restraint 2505 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 104 and name HB2 )) 4.06 2.26 0.61 restraint successfully read: 2505 reading restraint 2506 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 104 and name HB1 )) 4.21 2.41 0.63 restraint successfully read: 2506 reading restraint 2507 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 93 and name HB* )) 5.10 3.30 0.77 restraint successfully read: 2507 reading restraint 2508 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 95 and name HB* )) 5.33 3.53 0.80 restraint successfully read: 2508 reading restraint 2509 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HZ )) ((resid 61 and name HG2* )) 4.56 2.76 0.68 restraint successfully read: 2509 reading restraint 2510 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 61 and name HD1* )) 6.00 4.20 0.90 restraint successfully read: 2510 reading restraint 2511 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HB1 )) ((resid 105 and name HN )) 6.00 4.20 0.90 restraint successfully read: 2511 reading restraint 2512 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HH2 )) ((resid 79 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 2512 reading restraint 2513 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG1 )) ((resid 39 and name HE* )) 6.00 4.20 0.90 restraint successfully read: 2513 reading restraint 2514 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HE3 )) ((resid 77 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 2514 reading restraint 2515 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HB2 )) ((resid 77 and name HG2* )) 5.96 4.16 0.89 restraint successfully read: 2515 reading restraint 2516 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HB1 )) ((resid 77 and name HG2* )) 6.00 4.20 0.90 restraint successfully read: 2516 reading restraint 2517 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HD1 )) ((resid 74 and name HB )) 6.00 4.20 0.90 restraint successfully read: 2517 reading restraint 2518 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HB )) ((resid 78 and name HD22 )) 6.00 4.20 0.90 restraint successfully read: 2518 reading restraint 2519 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HZ2 )) ((resid 67 and name HA )) 5.90 4.10 0.89 restraint successfully read: 2519 reading restraint 2520 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HN )) ((resid 48 and name HE3 )) 6.00 4.20 0.90 restraint successfully read: 2520 reading restraint 2521 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 48 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 2521 reading restraint 2522 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name HB* )) ((resid 48 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 2522 reading restraint 2523 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HZ3 )) ((resid 61 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2523 reading restraint 2524 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HG )) ((resid 60 and name HH2 )) 6.00 4.20 0.90 restraint successfully read: 2524 reading restraint 2525 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 27 and name HG1 )) 6.00 4.20 0.90 restraint successfully read: 2525 reading restraint 2526 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HH2 )) ((resid 79 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2526 reading restraint 2527 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 80 and name HA )) 5.04 3.24 0.76 restraint successfully read: 2527 reading restraint 2528 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 99 and name HB1 )) 5.87 4.07 0.88 restraint successfully read: 2528 reading restraint 2529 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB1 )) ((resid 104 and name HZ )) 5.16 3.36 0.77 restraint successfully read: 2529 reading restraint 2530 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB2 )) ((resid 104 and name HZ )) 5.50 3.70 0.83 restraint successfully read: 2530 reading restraint 2531 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HN )) ((resid 77 and name HD1* )) 3.81 2.01 0.57 restraint successfully read: 2531 reading restraint 2532 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 74 and name HA )) ((resid 77 and name HG11 )) 5.36 3.56 0.80 restraint successfully read: 2532 reading restraint 2533 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HG )) ((resid 41 and name HE* )) 5.30 3.50 0.80 restraint successfully read: 2533 reading restraint 2534 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 41 and name HE* )) 4.09 2.29 0.61 restraint successfully read: 2534 reading restraint 2535 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HG2* )) ((resid 104 and name HZ )) 4.41 2.61 0.66 restraint successfully read: 2535 reading restraint 2536 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG2* )) ((resid 23 and name HG2* )) 3.21 1.41 0.48 restraint successfully read: 2536 reading restraint 2537 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 41 and name HE* )) 3.76 1.96 0.56 restraint successfully read: 2537 reading restraint 2538 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 41 and name HZ )) 4.52 2.72 0.68 restraint successfully read: 2538 reading restraint 2539 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HD1* )) ((resid 73 and name HB* )) 2.75 0.95 0.41 restraint successfully read: 2539 reading restraint 2540 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HG )) ((resid 55 and name HG )) 4.60 2.80 0.69 restraint successfully read: 2540 reading restraint 2541 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 66 and name HG1 )) 5.33 3.53 0.80 restraint successfully read: 2541 reading restraint 2542 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HG2 )) ((resid 67 and name HD1* )) 3.73 1.93 0.56 restraint successfully read: 2542 reading restraint 2543 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HG1* )) ((resid 69 and name HB )) 4.48 2.68 0.67 restraint successfully read: 2543 reading restraint 2544 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name HD2* )) ((resid 69 and name HG2* )) 3.27 1.47 0.49 restraint successfully read: 2544 reading restraint 2545 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HA )) ((resid 84 and name HB1 )) 4.71 2.91 0.71 restraint successfully read: 2545 reading restraint 2546 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HA )) ((resid 84 and name HB2 )) 4.71 2.91 0.71 restraint successfully read: 2546 reading restraint 2547 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 58 and name HB2 )) 4.73 2.93 0.71 restraint successfully read: 2547 reading restraint 2548 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HD1* )) ((resid 95 and name HN )) 4.96 3.16 0.74 restraint successfully read: 2548 reading restraint 2549 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 15 and name HG )) 6.00 4.20 0.90 restraint successfully read: 2549 reading restraint 2550 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 22 and name HN )) 5.14 3.34 0.77 restraint successfully read: 2550 reading restraint 2551 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HH2 )) ((resid 83 and name HD1* )) 3.90 2.10 0.59 restraint successfully read: 2551 reading restraint 2552 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD1* )) ((resid 90 and name HN )) 4.83 3.03 0.72 restraint successfully read: 2552 reading restraint 2553 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 90 and name HN )) 5.39 3.59 0.81 restraint successfully read: 2553 reading restraint 2554 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG11 )) ((resid 26 and name HB2 )) 4.01 2.21 0.60 restraint successfully read: 2554 reading restraint 2555 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HG12 )) ((resid 26 and name HB2 )) 5.55 3.75 0.83 restraint successfully read: 2555 reading restraint 2556 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 33 and name HA )) 4.96 3.16 0.74 restraint successfully read: 2556 reading restraint 2557 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HN )) ((resid 33 and name HG2* )) 3.51 1.71 0.53 restraint successfully read: 2557 reading restraint 2558 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HA )) ((resid 67 and name HG12 )) 4.07 2.27 0.61 restraint successfully read: 2558 reading restraint 2559 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 104 and name HD* )) 4.58 2.78 0.69 restraint successfully read: 2559 reading restraint 2560 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HG1* )) ((resid 104 and name HE* )) 4.08 2.28 0.61 restraint successfully read: 2560 reading restraint 2561 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HB )) ((resid 104 and name HA )) 5.02 3.22 0.75 restraint successfully read: 2561 reading restraint 2562 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HB* )) ((resid 104 and name HD* )) 4.99 3.19 0.75 restraint successfully read: 2562 reading restraint 2563 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HB2 )) ((resid 104 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2563 reading restraint 2564 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 10 and name HA )) 5.77 3.97 0.87 restraint successfully read: 2564 reading restraint 2565 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB1 )) ((resid 27 and name HA )) 5.26 3.46 0.79 restraint successfully read: 2565 reading restraint 2566 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HB2 )) ((resid 27 and name HA )) 5.84 4.04 0.88 restraint successfully read: 2566 reading restraint 2567 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD1* )) ((resid 17 and name HG )) 6.00 4.20 0.90 restraint successfully read: 2567 reading restraint 2568 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HG )) ((resid 22 and name HB* )) 6.00 4.20 0.90 restraint successfully read: 2568 reading restraint 2569 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 17 and name HG )) 4.45 2.65 0.67 restraint successfully read: 2569 reading restraint 2570 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HG2* )) ((resid 104 and name HE* )) 4.46 2.66 0.67 restraint successfully read: 2570 reading restraint 2571 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 55 and name HD2* )) 3.70 1.90 0.56 restraint successfully read: 2571 reading restraint 2572 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 54 and name HN )) ((resid 55 and name HD2* )) 5.15 3.35 0.77 restraint successfully read: 2572 reading restraint 2573 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HN )) ((resid 76 and name HG2* )) 4.38 2.58 0.66 restraint successfully read: 2573 reading restraint 2574 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HA )) ((resid 99 and name HN )) 4.92 3.12 0.74 restraint successfully read: 2574 reading restraint 2575 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HA )) ((resid 104 and name HE* )) 5.36 3.56 0.80 restraint successfully read: 2575 reading restraint 2576 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB1 )) ((resid 102 and name HA )) 3.92 2.12 0.59 restraint successfully read: 2576 reading restraint 2577 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG2 )) ((resid 102 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2577 reading restraint 2578 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HB2 )) ((resid 102 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2578 reading restraint 2579 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HE3 )) ((resid 104 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2579 reading restraint 2580 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 80 and name HB2 )) 4.26 2.46 0.64 restraint successfully read: 2580 reading restraint 2581 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 80 and name HB1 )) 4.26 2.46 0.64 restraint successfully read: 2581 reading restraint 2582 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 36 and name HG )) 5.32 3.52 0.80 restraint successfully read: 2582 reading restraint 2583 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 26 and name HA )) ((resid 33 and name HB )) 6.00 4.20 0.90 restraint successfully read: 2583 reading restraint 2584 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HE3 )) ((resid 43 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2584 reading restraint 2585 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 69 and name HG2* )) ((resid 70 and name HG )) 2.85 1.05 0.43 restraint successfully read: 2585 reading restraint 2586 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HD* )) ((resid 99 and name HZ )) 4.22 2.42 0.63 restraint successfully read: 2586 reading restraint 2587 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 69 and name HG1* )) 4.65 2.85 0.70 restraint successfully read: 2587 reading restraint 2588 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HG )) ((resid 39 and name HE* )) 5.35 3.55 0.80 restraint successfully read: 2588 reading restraint 2589 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 51 and name HB2 )) 4.29 2.49 0.64 restraint successfully read: 2589 reading restraint 2590 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 51 and name HD1* )) 4.19 2.39 0.63 restraint successfully read: 2590 reading restraint 2591 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 47 and name HA )) 4.48 2.68 0.67 restraint successfully read: 2591 reading restraint 2592 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HN )) ((resid 48 and name HD1 )) 5.68 3.88 0.85 restraint successfully read: 2592 reading restraint 2593 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HH2 )) ((resid 70 and name HD1* )) 5.06 3.26 0.76 restraint successfully read: 2593 reading restraint 2594 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HH2 )) ((resid 52 and name HE2 )) 5.35 3.55 0.80 restraint successfully read: 2594 reading restraint 2595 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HB2 )) ((resid 60 and name HZ3 )) 6.00 4.20 0.90 restraint successfully read: 2595 reading restraint 2596 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD2* )) ((resid 60 and name HH2 )) 4.88 3.08 0.73 restraint successfully read: 2596 reading restraint 2597 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 60 and name HZ3 )) 6.00 4.20 0.90 restraint successfully read: 2597 reading restraint 2598 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HZ2 )) ((resid 83 and name HG )) 5.86 4.06 0.88 restraint successfully read: 2598 reading restraint 2599 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB1 )) ((resid 99 and name HE* )) 4.41 2.61 0.66 restraint successfully read: 2599 reading restraint 2600 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 51 and name HB2 )) 4.79 2.99 0.72 restraint successfully read: 2600 reading restraint 2601 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 50 and name HB2 )) 4.60 2.80 0.69 restraint successfully read: 2601 reading restraint 2602 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HB2 )) ((resid 41 and name HE* )) 5.27 3.47 0.79 restraint successfully read: 2602 reading restraint 2603 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HZ3 )) ((resid 46 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2603 reading restraint 2604 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HZ2 )) ((resid 84 and name HE2 )) 6.00 4.20 0.90 restraint successfully read: 2604 reading restraint 2605 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HD1 )) ((resid 80 and name HE3 )) 5.85 4.05 0.88 restraint successfully read: 2605 reading restraint 2606 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HD1 )) ((resid 80 and name HZ3 )) 5.49 3.69 0.82 restraint successfully read: 2606 reading restraint 2607 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HD1 )) ((resid 43 and name HA )) 5.54 3.74 0.83 restraint successfully read: 2607 reading restraint 2608 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HA )) ((resid 80 and name HH2 )) 6.00 4.20 0.90 restraint successfully read: 2608 reading restraint 2609 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB2 )) ((resid 99 and name HD* )) 4.68 2.88 0.70 restraint successfully read: 2609 reading restraint 2610 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB1 )) ((resid 99 and name HD* )) 5.26 3.46 0.79 restraint successfully read: 2610 reading restraint 2611 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HD* )) ((resid 102 and name HB )) 4.86 3.06 0.73 restraint successfully read: 2611 reading restraint 2612 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB1 )) ((resid 99 and name HD* )) 5.89 4.09 0.88 restraint successfully read: 2612 reading restraint 2613 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB2 )) ((resid 99 and name HD* )) 5.89 4.09 0.88 restraint successfully read: 2613 reading restraint 2614 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HA )) ((resid 99 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2614 reading restraint 2615 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HG )) ((resid 39 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2615 reading restraint 2616 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG2* )) ((resid 39 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2616 reading restraint 2617 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB1 )) ((resid 39 and name HE* )) 6.00 4.20 0.90 restraint successfully read: 2617 reading restraint 2618 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HA )) ((resid 39 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2618 reading restraint 2619 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 39 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2619 reading restraint 2620 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HN )) ((resid 39 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2620 reading restraint 2621 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 39 and name HE* )) 5.79 3.99 0.87 restraint successfully read: 2621 reading restraint 2622 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 50 and name HB1 )) 4.85 3.05 0.73 restraint successfully read: 2622 reading restraint 2623 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 45 and name HB* )) 4.83 3.03 0.72 restraint successfully read: 2623 reading restraint 2624 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 50 and name HB2 )) 4.30 2.50 0.65 restraint successfully read: 2624 reading restraint 2625 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 51 and name HA )) 4.26 2.46 0.64 restraint successfully read: 2625 reading restraint 2626 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 50 and name HA )) 5.76 3.96 0.86 restraint successfully read: 2626 reading restraint 2627 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HD* )) ((resid 51 and name HD2* )) 4.61 2.81 0.69 restraint successfully read: 2627 reading restraint 2628 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 24 and name HA )) ((resid 40 and name HE* )) 6.00 4.20 0.90 restraint successfully read: 2628 reading restraint 2629 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 47 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2629 reading restraint 2630 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HZ )) ((resid 51 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2630 reading restraint 2631 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HZ )) ((resid 51 and name HD1* )) 5.24 3.44 0.79 restraint successfully read: 2631 reading restraint 2632 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HA )) ((resid 40 and name HE* )) 5.85 4.05 0.88 restraint successfully read: 2632 reading restraint 2633 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HE3 )) ((resid 61 and name HG11 )) 5.89 4.09 0.88 restraint successfully read: 2633 reading restraint 2634 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB2 )) ((resid 60 and name HD1 )) 6.00 4.20 0.90 restraint successfully read: 2634 reading restraint 2635 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HD2 )) ((resid 60 and name HD1 )) 6.00 4.20 0.90 restraint successfully read: 2635 reading restraint 2636 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HB1 )) ((resid 60 and name HD1 )) 6.00 4.20 0.90 restraint successfully read: 2636 reading restraint 2637 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG1* )) ((resid 80 and name HZ3 )) 6.00 4.20 0.90 restraint successfully read: 2637 reading restraint 2638 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HH2 )) ((resid 76 and name HG1* )) 6.00 4.20 0.90 restraint successfully read: 2638 reading restraint 2639 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HH2 )) ((resid 95 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2639 reading restraint 2640 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HA )) ((resid 16 and name HE3 )) 6.00 4.20 0.90 restraint successfully read: 2640 reading restraint 2641 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 55 and name HD2* )) 5.31 3.51 0.80 restraint successfully read: 2641 reading restraint 2642 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HH2 )) ((resid 79 and name HD* )) 4.41 2.61 0.66 restraint successfully read: 2642 reading restraint 2643 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HD1 )) ((resid 70 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2643 reading restraint 2644 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name HH2 )) ((resid 52 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2644 reading restraint 2645 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HE22 )) ((resid 60 and name HZ3 )) 6.00 4.20 0.90 restraint successfully read: 2645 reading restraint 2646 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG1* )) ((resid 79 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2646 reading restraint 2647 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG2* )) ((resid 79 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2647 reading restraint 2648 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 95 and name HB* )) 6.00 4.20 0.90 restraint successfully read: 2648 reading restraint 2649 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 99 and name HZ )) 4.85 3.05 0.73 restraint successfully read: 2649 reading restraint 2650 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 99 and name HE* )) 4.54 2.74 0.68 restraint successfully read: 2650 reading restraint 2651 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 95 and name HA )) ((resid 104 and name HE* )) 6.00 4.20 0.90 restraint successfully read: 2651 reading restraint 2652 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HD* )) ((resid 104 and name HZ )) 3.94 2.14 0.59 restraint successfully read: 2652 reading restraint 2653 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 99 and name HD* )) 4.71 2.91 0.71 restraint successfully read: 2653 reading restraint 2654 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 54 and name HB1 )) 5.14 3.34 0.77 restraint successfully read: 2654 reading restraint 2655 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 103 and name HG1* )) ((resid 104 and name HD* )) 5.76 3.96 0.86 restraint successfully read: 2655 reading restraint 2656 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HB1 )) ((resid 104 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2656 reading restraint 2657 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HB1 )) ((resid 104 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2657 reading restraint 2658 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HB )) ((resid 104 and name HE* )) 6.00 4.20 0.90 restraint successfully read: 2658 reading restraint 2659 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB2 )) ((resid 10 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2659 reading restraint 2660 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB1 )) ((resid 10 and name HD* )) 6.00 4.20 0.90 restraint successfully read: 2660 reading restraint 2661 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 69 and name HG1* )) 5.21 3.41 0.78 restraint successfully read: 2661 reading restraint 2662 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HZ3 )) ((resid 76 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2662 reading restraint 2663 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HB )) ((resid 40 and name HD* )) 5.79 3.99 0.87 restraint successfully read: 2663 reading restraint 2664 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 47 and name HB* )) 6.00 4.20 0.90 restraint successfully read: 2664 reading restraint 2665 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HE* )) ((resid 51 and name HB1 )) 5.90 4.10 0.89 restraint successfully read: 2665 reading restraint 2666 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 23 and name HG11 )) ((resid 40 and name HE* )) 6.00 4.20 0.90 restraint successfully read: 2666 reading restraint 2667 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 25 and name HB )) ((resid 40 and name HE* )) 6.00 4.20 0.90 restraint successfully read: 2667 reading restraint 2668 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD2* )) ((resid 41 and name HZ )) 6.00 4.20 0.90 restraint successfully read: 2668 reading restraint 2669 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 60 and name HE3 )) ((resid 61 and name HA )) 6.00 4.20 0.90 restraint successfully read: 2669 reading restraint 2670 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG2 )) ((resid 60 and name HZ2 )) 5.11 3.31 0.77 restraint successfully read: 2670 reading restraint 2671 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 83 and name HG )) 6.00 4.20 0.90 restraint successfully read: 2671 reading restraint 2672 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HZ2 )) ((resid 84 and name HE1 )) 6.00 4.20 0.90 restraint successfully read: 2672 reading restraint 2673 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HH2 )) ((resid 84 and name HE2 )) 6.00 4.20 0.90 restraint successfully read: 2673 reading restraint 2674 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HH2 )) ((resid 84 and name HE1 )) 6.00 4.20 0.90 restraint successfully read: 2674 reading restraint 2675 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 43 and name HG2 )) ((resid 80 and name HH2 )) 6.00 4.20 0.90 restraint successfully read: 2675 reading restraint 2676 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name HD2* )) ((resid 99 and name HD* )) 5.62 3.82 0.84 restraint successfully read: 2676 reading restraint 2677 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HG1 )) ((resid 99 and name HD* )) 5.71 3.91 0.86 restraint successfully read: 2677 reading restraint 2678 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HG2 )) ((resid 99 and name HD* )) 5.71 3.91 0.86 restraint successfully read: 2678 reading restraint 2679 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 99 and name HD* )) ((resid 102 and name HG1* )) 5.93 4.13 0.89 restraint successfully read: 2679 reading restraint 2680 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 75 and name HB2 )) ((resid 99 and name HE* )) 4.27 2.47 0.64 restraint successfully read: 2680 reading restraint 2681 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HE3 )) ((resid 104 and name HZ )) 6.00 4.20 0.90 restraint successfully read: 2681 reading restraint 2682 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 102 and name HG1* )) ((resid 104 and name HZ )) 5.83 4.03 0.87 restraint successfully read: 2682 reading restraint 2683 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HD1 )) ((resid 95 and name HB* )) 6.00 4.20 0.90 restraint successfully read: 2683 reading restraint 2684 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 27 and name HG1 )) 6.00 4.20 0.90 restraint successfully read: 2684 reading restraint 2685 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 27 and name HB2 )) 6.00 4.20 0.90 restraint successfully read: 2685 reading restraint 2686 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 27 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2686 reading restraint 2687 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HE3 )) ((resid 81 and name HB1 )) 6.00 4.20 0.90 restraint successfully read: 2687 reading restraint 2688 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 5 and name HA )) ((resid 6 and name HG* )) 3.99 2.19 0.60 restraint successfully read: 2688 reading restraint 2689 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 6 atoms have been selected out of 5391 NOE> assign ((resid 5 and name HB )) ((resid 6 and name HG* )) 4.88 3.08 0.73 restraint successfully read: 2689 reading restraint 2690 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 6 atoms have been selected out of 5391 NOE> assign ((resid 5 and name HG2* )) ((resid 6 and name HG* )) 3.69 1.89 0.55 restraint successfully read: 2690 reading restraint 2691 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 6 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HN )) ((resid 6 and name HG* )) 3.00 1.20 0.45 restraint successfully read: 2691 reading restraint 2692 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 6 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HA )) ((resid 6 and name HG* )) 2.52 0.72 0.38 restraint successfully read: 2692 reading restraint 2693 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 6 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HA )) ((resid 7 and name HB* )) 4.45 2.65 0.67 restraint successfully read: 2693 reading restraint 2694 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG* )) ((resid 7 and name HN )) 4.27 2.47 0.64 restraint successfully read: 2694 reading restraint 2695 SELRPN: 6 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG* )) ((resid 7 and name HA )) 4.09 2.29 0.61 restraint successfully read: 2695 reading restraint 2696 SELRPN: 6 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG* )) ((resid 7 and name HB* )) 4.21 2.41 0.63 restraint successfully read: 2696 reading restraint 2697 SELRPN: 6 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG* )) ((resid 7 and name HD2 )) 5.92 4.12 0.89 restraint successfully read: 2697 reading restraint 2698 SELRPN: 6 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG* )) ((resid 8 and name HB )) 4.83 3.03 0.72 restraint successfully read: 2698 reading restraint 2699 SELRPN: 6 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 6 and name HG* )) ((resid 8 and name HG2* )) 4.00 2.20 0.60 restraint successfully read: 2699 reading restraint 2700 SELRPN: 6 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 7 and name HB* )) ((resid 8 and name HN )) 4.05 2.25 0.61 restraint successfully read: 2700 reading restraint 2701 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HA )) ((resid 9 and name HB* )) 4.76 2.96 0.71 restraint successfully read: 2701 reading restraint 2702 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 8 and name HG2* )) ((resid 9 and name HB* )) 4.68 2.88 0.70 restraint successfully read: 2702 reading restraint 2703 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HN )) ((resid 9 and name HB* )) 3.23 1.43 0.48 restraint successfully read: 2703 reading restraint 2704 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HA )) ((resid 9 and name HB* )) 2.55 0.75 0.38 restraint successfully read: 2704 reading restraint 2705 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB* )) ((resid 10 and name HN )) 3.17 1.37 0.48 restraint successfully read: 2705 reading restraint 2706 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB* )) ((resid 10 and name HA )) 4.34 2.54 0.65 restraint successfully read: 2706 reading restraint 2707 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB* )) ((resid 10 and name HE* )) 5.81 4.01 0.87 restraint successfully read: 2707 reading restraint 2708 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB* )) ((resid 28 and name HN )) 3.83 2.03 0.57 restraint successfully read: 2708 reading restraint 2709 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB* )) ((resid 28 and name HA )) 5.07 3.27 0.76 restraint successfully read: 2709 reading restraint 2710 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB* )) ((resid 28 and name HB )) 3.40 1.60 0.51 restraint successfully read: 2710 reading restraint 2711 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB* )) ((resid 28 and name HG2* )) 3.38 1.58 0.51 restraint successfully read: 2711 reading restraint 2712 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB* )) ((resid 28 and name HG12 )) 4.80 3.00 0.72 restraint successfully read: 2712 reading restraint 2713 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB* )) ((resid 28 and name HG11 )) 4.58 2.78 0.69 restraint successfully read: 2713 reading restraint 2714 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name HB* )) ((resid 28 and name HD1* )) 3.31 1.51 0.50 restraint successfully read: 2714 reading restraint 2715 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HD* )) ((resid 65 and name HB* )) 4.02 2.22 0.60 restraint successfully read: 2715 reading restraint 2716 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 10 and name HE* )) ((resid 65 and name HB* )) 3.93 2.13 0.59 restraint successfully read: 2716 reading restraint 2717 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HD1* )) ((resid 13 and name HD* )) 5.10 3.30 0.77 restraint successfully read: 2717 reading restraint 2718 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HA )) ((resid 13 and name HD* )) 4.57 2.77 0.69 restraint successfully read: 2718 reading restraint 2719 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB2 )) ((resid 13 and name HD* )) 3.40 1.60 0.51 restraint successfully read: 2719 reading restraint 2720 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB2 )) ((resid 13 and name HE* )) 4.52 2.72 0.68 restraint successfully read: 2720 reading restraint 2721 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB1 )) ((resid 13 and name HD* )) 3.42 1.62 0.51 restraint successfully read: 2721 reading restraint 2722 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HB1 )) ((resid 13 and name HE* )) 3.86 2.06 0.58 restraint successfully read: 2722 reading restraint 2723 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HG1 )) ((resid 13 and name HE* )) 3.31 1.51 0.50 restraint successfully read: 2723 reading restraint 2724 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HD* )) ((resid 24 and name HB* )) 5.09 3.29 0.76 restraint successfully read: 2724 reading restraint 2725 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HD* )) ((resid 26 and name HB2 )) 4.74 2.94 0.71 restraint successfully read: 2725 reading restraint 2726 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HD* )) ((resid 103 and name HB )) 3.71 1.91 0.56 restraint successfully read: 2726 reading restraint 2727 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HD* )) ((resid 103 and name HG1* )) 3.24 1.44 0.49 restraint successfully read: 2727 reading restraint 2728 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HD* )) ((resid 104 and name HA )) 5.28 3.48 0.79 restraint successfully read: 2728 reading restraint 2729 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HE* )) ((resid 103 and name HG1* )) 4.00 2.20 0.60 restraint successfully read: 2729 reading restraint 2730 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HA )) ((resid 105 and name HB* )) 4.05 2.25 0.61 restraint successfully read: 2730 reading restraint 2731 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB* )) ((resid 15 and name HD1* )) 3.30 1.50 0.50 restraint successfully read: 2731 reading restraint 2732 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB* )) ((resid 15 and name HD2* )) 3.09 1.29 0.46 restraint successfully read: 2732 reading restraint 2733 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB* )) ((resid 17 and name HG )) 5.33 3.53 0.80 restraint successfully read: 2733 reading restraint 2734 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB* )) ((resid 17 and name HD2* )) 4.97 3.17 0.75 restraint successfully read: 2734 reading restraint 2735 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB* )) ((resid 24 and name HB* )) 5.55 3.75 0.83 restraint successfully read: 2735 reading restraint 2736 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB* )) ((resid 39 and name HE* )) 5.49 3.69 0.82 restraint successfully read: 2736 reading restraint 2737 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HB* )) ((resid 105 and name HB* )) 4.67 2.87 0.70 restraint successfully read: 2737 reading restraint 2738 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HG )) ((resid 105 and name HB* )) 3.55 1.75 0.53 restraint successfully read: 2738 reading restraint 2739 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD1* )) ((resid 105 and name HB* )) 4.27 2.47 0.64 restraint successfully read: 2739 reading restraint 2740 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HD2* )) ((resid 17 and name HB* )) 5.81 4.01 0.87 restraint successfully read: 2740 reading restraint 2741 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 16 and name HH2 )) ((resid 80 and name HB* )) 5.30 3.50 0.80 restraint successfully read: 2741 reading restraint 2742 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HA )) ((resid 18 and name HB* )) 4.81 3.01 0.72 restraint successfully read: 2742 reading restraint 2743 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HB* )) ((resid 17 and name HD2* )) 3.06 1.26 0.46 restraint successfully read: 2743 reading restraint 2744 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HB* )) ((resid 18 and name HN )) 4.06 2.26 0.61 restraint successfully read: 2744 reading restraint 2745 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HB* )) ((resid 18 and name HB* )) 4.20 2.40 0.63 restraint successfully read: 2745 reading restraint 2746 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HB* )) ((resid 20 and name HN )) 3.20 1.40 0.48 restraint successfully read: 2746 reading restraint 2747 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD1* )) ((resid 20 and name HD2* )) 5.81 4.01 0.87 restraint successfully read: 2747 reading restraint 2748 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HD2* )) ((resid 18 and name HB* )) 4.93 3.13 0.74 restraint successfully read: 2748 reading restraint 2749 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 18 and name HN )) ((resid 18 and name HB* )) 3.34 1.54 0.50 restraint successfully read: 2749 reading restraint 2750 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 18 and name HB* )) ((resid 19 and name HB* )) 4.50 2.70 0.68 restraint successfully read: 2750 reading restraint 2751 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 18 and name HB* )) ((resid 19 and name HG* )) 3.41 1.61 0.51 restraint successfully read: 2751 reading restraint 2752 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 18 and name HB* )) ((resid 19 and name HE* )) 4.14 2.34 0.62 restraint successfully read: 2752 reading restraint 2753 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HA )) ((resid 19 and name HG* )) 3.07 1.27 0.46 restraint successfully read: 2753 reading restraint 2754 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HA )) ((resid 19 and name HE* )) 5.52 3.72 0.83 restraint successfully read: 2754 reading restraint 2755 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HA )) ((resid 20 and name HD2* )) 5.81 4.01 0.87 restraint successfully read: 2755 reading restraint 2756 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HB* )) ((resid 19 and name HG* )) 2.25 0.45 0.34 restraint successfully read: 2756 reading restraint 2757 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HB* )) ((resid 19 and name HE* )) 4.07 2.27 0.61 restraint successfully read: 2757 reading restraint 2758 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HB* )) ((resid 20 and name HN )) 4.08 2.28 0.61 restraint successfully read: 2758 reading restraint 2759 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HB* )) ((resid 20 and name HD2* )) 4.15 2.35 0.62 restraint successfully read: 2759 reading restraint 2760 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HG* )) ((resid 19 and name HE* )) 3.17 1.37 0.48 restraint successfully read: 2760 reading restraint 2761 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 19 and name HG* )) ((resid 20 and name HN )) 4.97 3.17 0.75 restraint successfully read: 2761 reading restraint 2762 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HN )) ((resid 20 and name HD2* )) 5.81 4.01 0.87 restraint successfully read: 2762 reading restraint 2763 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HA )) ((resid 20 and name HD2* )) 4.37 2.57 0.66 restraint successfully read: 2763 reading restraint 2764 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HA )) ((resid 43 and name HD* )) 4.59 2.79 0.69 restraint successfully read: 2764 reading restraint 2765 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HB2 )) ((resid 20 and name HD2* )) 3.58 1.78 0.54 restraint successfully read: 2765 reading restraint 2766 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HB1 )) ((resid 41 and name HB* )) 5.81 4.01 0.87 restraint successfully read: 2766 reading restraint 2767 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 20 and name HB1 )) ((resid 44 and name HB* )) 5.81 4.01 0.87 restraint successfully read: 2767 reading restraint 2768 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HN )) ((resid 43 and name HD* )) 5.81 4.01 0.87 restraint successfully read: 2768 reading restraint 2769 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 21 and name HG2* )) ((resid 80 and name HB* )) 4.79 2.99 0.72 restraint successfully read: 2769 reading restraint 2770 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 39 and name HB* )) 3.30 1.50 0.50 restraint successfully read: 2770 reading restraint 2771 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 22 and name HB* )) ((resid 41 and name HB* )) 5.08 3.28 0.76 restraint successfully read: 2771 reading restraint 2772 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 27 and name HN )) ((resid 35 and name HD* )) 5.81 4.01 0.87 restraint successfully read: 2772 reading restraint 2773 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 29 and name HG1* )) ((resid 31 and name HB* )) 3.80 2.00 0.57 restraint successfully read: 2773 reading restraint 2774 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HB* )) 2.59 0.79 0.39 restraint successfully read: 2774 reading restraint 2775 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HG* )) 2.70 0.90 0.41 restraint successfully read: 2775 reading restraint 2776 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HD* )) 4.13 2.33 0.62 restraint successfully read: 2776 reading restraint 2777 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HA )) ((resid 31 and name HE* )) 4.91 3.11 0.74 restraint successfully read: 2777 reading restraint 2778 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HB* )) ((resid 31 and name HG* )) 2.35 0.55 0.35 restraint successfully read: 2778 reading restraint 2779 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HB* )) ((resid 31 and name HD* )) 2.35 0.55 0.35 restraint successfully read: 2779 reading restraint 2780 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HB* )) ((resid 31 and name HE* )) 3.01 1.21 0.45 restraint successfully read: 2780 reading restraint 2781 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HB* )) ((resid 32 and name HN )) 3.57 1.77 0.54 restraint successfully read: 2781 reading restraint 2782 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HG* )) ((resid 31 and name HE* )) 2.77 0.97 0.42 restraint successfully read: 2782 reading restraint 2783 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 31 and name HG* )) ((resid 32 and name HN )) 4.58 2.78 0.69 restraint successfully read: 2783 reading restraint 2784 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HN )) ((resid 35 and name HD* )) 4.81 3.01 0.72 restraint successfully read: 2784 reading restraint 2785 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HA )) ((resid 35 and name HG* )) 4.17 2.37 0.63 restraint successfully read: 2785 reading restraint 2786 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 34 and name HA )) ((resid 35 and name HD* )) 2.51 0.71 0.38 restraint successfully read: 2786 reading restraint 2787 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 35 and name HG* )) ((resid 36 and name HN )) 4.90 3.10 0.74 restraint successfully read: 2787 reading restraint 2788 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HG )) ((resid 58 and name HE* )) 3.42 1.62 0.51 restraint successfully read: 2788 reading restraint 2789 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD1* )) ((resid 58 and name HE* )) 3.25 1.45 0.49 restraint successfully read: 2789 reading restraint 2790 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 36 and name HD2* )) ((resid 58 and name HE* )) 3.82 2.02 0.57 restraint successfully read: 2790 reading restraint 2791 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HA )) ((resid 38 and name HB* )) 4.48 2.68 0.67 restraint successfully read: 2791 reading restraint 2792 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HB )) ((resid 38 and name HB* )) 4.83 3.03 0.72 restraint successfully read: 2792 reading restraint 2793 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 37 and name HG2* )) ((resid 58 and name HE* )) 3.44 1.64 0.52 restraint successfully read: 2793 reading restraint 2794 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HB* )) ((resid 39 and name HN )) 3.26 1.46 0.49 restraint successfully read: 2794 reading restraint 2795 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HB* )) ((resid 40 and name HE* )) 3.97 2.17 0.60 restraint successfully read: 2795 reading restraint 2796 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 38 and name HB* )) ((resid 40 and name HZ )) 4.53 2.73 0.68 restraint successfully read: 2796 reading restraint 2797 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HB* )) ((resid 40 and name HN )) 4.03 2.23 0.60 restraint successfully read: 2797 reading restraint 2798 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 39 and name HB* )) ((resid 41 and name HE* )) 4.35 2.55 0.65 restraint successfully read: 2798 reading restraint 2799 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 40 and name HA )) ((resid 41 and name HB* )) 5.58 3.78 0.84 restraint successfully read: 2799 reading restraint 2800 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HN )) ((resid 41 and name HB* )) 3.36 1.56 0.50 restraint successfully read: 2800 reading restraint 2801 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HN )) ((resid 44 and name HB* )) 5.44 3.64 0.82 restraint successfully read: 2801 reading restraint 2802 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HB* )) ((resid 44 and name HN )) 5.07 3.27 0.76 restraint successfully read: 2802 reading restraint 2803 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HB* )) ((resid 44 and name HB* )) 3.46 1.66 0.52 restraint successfully read: 2803 reading restraint 2804 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HB* )) ((resid 44 and name HG* )) 5.18 3.38 0.78 restraint successfully read: 2804 reading restraint 2805 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HB* )) ((resid 44 and name HD* )) 4.61 2.81 0.69 restraint successfully read: 2805 reading restraint 2806 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 41 and name HB* )) ((resid 45 and name HB* )) 4.16 2.36 0.62 restraint successfully read: 2806 reading restraint 2807 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HN )) ((resid 44 and name HB* )) 5.79 3.99 0.87 restraint successfully read: 2807 reading restraint 2808 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HA )) ((resid 44 and name HB* )) 5.81 4.01 0.87 restraint successfully read: 2808 reading restraint 2809 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HD1 )) ((resid 43 and name HD* )) 4.51 2.71 0.68 restraint successfully read: 2809 reading restraint 2810 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 42 and name HH2 )) ((resid 81 and name HB* )) 5.21 3.41 0.78 restraint successfully read: 2810 reading restraint 2811 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 43 and name HD* )) ((resid 44 and name HN )) 4.14 2.34 0.62 restraint successfully read: 2811 reading restraint 2812 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 43 and name HD* )) ((resid 80 and name HZ3 )) 4.77 2.97 0.72 restraint successfully read: 2812 reading restraint 2813 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 43 and name HD* )) ((resid 80 and name HZ2 )) 5.81 4.01 0.87 restraint successfully read: 2813 reading restraint 2814 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 43 and name HD* )) ((resid 80 and name HH2 )) 4.11 2.31 0.62 restraint successfully read: 2814 reading restraint 2815 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HN )) ((resid 44 and name HB* )) 3.11 1.31 0.47 restraint successfully read: 2815 reading restraint 2816 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HN )) ((resid 44 and name HG* )) 3.57 1.77 0.54 restraint successfully read: 2816 reading restraint 2817 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HN )) ((resid 44 and name HD* )) 4.86 3.06 0.73 restraint successfully read: 2817 reading restraint 2818 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HA )) ((resid 44 and name HG* )) 3.30 1.50 0.50 restraint successfully read: 2818 reading restraint 2819 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HA )) ((resid 44 and name HD* )) 4.52 2.72 0.68 restraint successfully read: 2819 reading restraint 2820 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HB* )) ((resid 44 and name HD* )) 3.30 1.50 0.50 restraint successfully read: 2820 reading restraint 2821 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HB* )) ((resid 45 and name HN )) 3.48 1.68 0.52 restraint successfully read: 2821 reading restraint 2822 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HB* )) ((resid 45 and name HA )) 5.06 3.26 0.76 restraint successfully read: 2822 reading restraint 2823 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HB* )) ((resid 45 and name HB* )) 3.87 2.07 0.58 restraint successfully read: 2823 reading restraint 2824 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 44 and name HG* )) ((resid 45 and name HN )) 4.72 2.92 0.71 restraint successfully read: 2824 reading restraint 2825 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 45 and name HB* )) ((resid 46 and name HB* )) 4.59 2.79 0.69 restraint successfully read: 2825 reading restraint 2826 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB* )) ((resid 47 and name HB* )) 5.81 4.01 0.87 restraint successfully read: 2826 reading restraint 2827 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB* )) ((resid 49 and name HN )) 4.69 2.89 0.70 restraint successfully read: 2827 reading restraint 2828 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB* )) ((resid 49 and name HA )) 5.28 3.48 0.79 restraint successfully read: 2828 reading restraint 2829 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB* )) ((resid 49 and name HB2 )) 4.47 2.67 0.67 restraint successfully read: 2829 reading restraint 2830 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB* )) ((resid 49 and name HB1 )) 4.07 2.27 0.61 restraint successfully read: 2830 reading restraint 2831 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB* )) ((resid 49 and name HG2 )) 4.92 3.12 0.74 restraint successfully read: 2831 reading restraint 2832 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name HB* )) ((resid 49 and name HG1 )) 5.04 3.24 0.76 restraint successfully read: 2832 reading restraint 2833 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HA )) ((resid 53 and name HB* )) 3.76 1.96 0.56 restraint successfully read: 2833 reading restraint 2834 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 50 and name HG2 )) ((resid 53 and name HB* )) 5.62 3.82 0.84 restraint successfully read: 2834 reading restraint 2835 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 53 and name HB* )) ((resid 54 and name HN )) 3.59 1.79 0.54 restraint successfully read: 2835 reading restraint 2836 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HA )) ((resid 58 and name HE* )) 4.91 3.11 0.74 restraint successfully read: 2836 reading restraint 2837 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB2 )) ((resid 66 and name HG* )) 5.27 3.47 0.79 restraint successfully read: 2837 reading restraint 2838 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HB1 )) ((resid 66 and name HD* )) 4.64 2.84 0.70 restraint successfully read: 2838 reading restraint 2839 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD1* )) ((resid 66 and name HD* )) 5.39 3.59 0.81 restraint successfully read: 2839 reading restraint 2840 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 55 and name HD2* )) ((resid 58 and name HE* )) 3.69 1.89 0.55 restraint successfully read: 2840 reading restraint 2841 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HN )) ((resid 66 and name HD* )) 5.20 3.40 0.78 restraint successfully read: 2841 reading restraint 2842 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HA )) ((resid 66 and name HD* )) 4.01 2.21 0.60 restraint successfully read: 2842 reading restraint 2843 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HG2 )) ((resid 66 and name HD* )) 3.79 1.99 0.57 restraint successfully read: 2843 reading restraint 2844 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 56 and name HG1 )) ((resid 66 and name HD* )) 4.42 2.62 0.66 restraint successfully read: 2844 reading restraint 2845 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HA )) ((resid 59 and name HB* )) 5.07 3.27 0.76 restraint successfully read: 2845 reading restraint 2846 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG2 )) ((resid 58 and name HE* )) 3.22 1.42 0.48 restraint successfully read: 2846 reading restraint 2847 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HG1 )) ((resid 58 and name HE* )) 3.16 1.36 0.47 restraint successfully read: 2847 reading restraint 2848 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HE* )) ((resid 60 and name HE1 )) 5.33 3.53 0.80 restraint successfully read: 2848 reading restraint 2849 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HE* )) ((resid 60 and name HZ2 )) 5.08 3.28 0.76 restraint successfully read: 2849 reading restraint 2850 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 58 and name HE* )) ((resid 61 and name HD1* )) 4.31 2.51 0.65 restraint successfully read: 2850 reading restraint 2851 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 59 and name HB* )) ((resid 60 and name HN )) 4.20 2.40 0.63 restraint successfully read: 2851 reading restraint 2852 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 59 and name HB* )) ((resid 61 and name HN )) 5.19 3.39 0.78 restraint successfully read: 2852 reading restraint 2853 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 65 and name HB* )) 3.40 1.60 0.51 restraint successfully read: 2853 reading restraint 2854 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 66 and name HG* )) 3.56 1.76 0.53 restraint successfully read: 2854 reading restraint 2855 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 61 and name HG2* )) ((resid 66 and name HD* )) 4.11 2.31 0.62 restraint successfully read: 2855 reading restraint 2856 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HN )) ((resid 65 and name HB* )) 4.26 2.46 0.64 restraint successfully read: 2856 reading restraint 2857 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 62 and name HB* )) ((resid 65 and name HB* )) 3.43 1.63 0.51 restraint successfully read: 2857 reading restraint 2858 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 66 and name HG* )) 4.53 2.73 0.68 restraint successfully read: 2858 reading restraint 2859 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 63 and name HA )) ((resid 66 and name HD* )) 5.69 3.89 0.85 restraint successfully read: 2859 reading restraint 2860 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HN )) ((resid 65 and name HB* )) 4.77 2.97 0.72 restraint successfully read: 2860 reading restraint 2861 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 64 and name HB* )) ((resid 65 and name HB* )) 4.72 2.92 0.71 restraint successfully read: 2861 reading restraint 2862 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HN )) ((resid 65 and name HB* )) 2.89 1.09 0.43 restraint successfully read: 2862 reading restraint 2863 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 65 and name HB* )) ((resid 66 and name HN )) 3.32 1.52 0.50 restraint successfully read: 2863 reading restraint 2864 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HN )) ((resid 66 and name HG* )) 3.63 1.83 0.54 restraint successfully read: 2864 reading restraint 2865 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HA )) ((resid 66 and name HG* )) 3.62 1.82 0.54 restraint successfully read: 2865 reading restraint 2866 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HB2 )) ((resid 66 and name HD* )) 3.49 1.69 0.52 restraint successfully read: 2866 reading restraint 2867 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HG* )) ((resid 67 and name HN )) 3.97 2.17 0.60 restraint successfully read: 2867 reading restraint 2868 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HG* )) ((resid 67 and name HG12 )) 3.44 1.64 0.52 restraint successfully read: 2868 reading restraint 2869 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HG* )) ((resid 67 and name HD1* )) 2.93 1.13 0.44 restraint successfully read: 2869 reading restraint 2870 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HG* )) ((resid 70 and name HD1* )) 3.51 1.71 0.53 restraint successfully read: 2870 reading restraint 2871 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HD* )) ((resid 67 and name HD1* )) 4.95 3.15 0.74 restraint successfully read: 2871 reading restraint 2872 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 66 and name HD* )) ((resid 70 and name HD1* )) 4.18 2.38 0.63 restraint successfully read: 2872 reading restraint 2873 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HA )) ((resid 79 and name HB* )) 3.27 1.47 0.49 restraint successfully read: 2873 reading restraint 2874 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 76 and name HG1* )) ((resid 79 and name HB* )) 5.29 3.49 0.79 restraint successfully read: 2874 reading restraint 2875 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 77 and name HA )) ((resid 80 and name HB* )) 3.74 1.94 0.56 restraint successfully read: 2875 reading restraint 2876 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HA )) ((resid 81 and name HB* )) 4.01 2.21 0.60 restraint successfully read: 2876 reading restraint 2877 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HA )) ((resid 81 and name HG* )) 5.81 4.01 0.87 restraint successfully read: 2877 reading restraint 2878 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HB2 )) ((resid 79 and name HB* )) 5.81 4.01 0.87 restraint successfully read: 2878 reading restraint 2879 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 78 and name HB1 )) ((resid 79 and name HB* )) 5.81 4.01 0.87 restraint successfully read: 2879 reading restraint 2880 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HN )) ((resid 79 and name HB* )) 2.92 1.12 0.44 restraint successfully read: 2880 reading restraint 2881 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB* )) ((resid 80 and name HN )) 3.66 1.86 0.55 restraint successfully read: 2881 reading restraint 2882 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB* )) ((resid 83 and name HD2* )) 5.81 4.01 0.87 restraint successfully read: 2882 reading restraint 2883 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB* )) ((resid 98 and name HD* )) 4.76 2.96 0.71 restraint successfully read: 2883 reading restraint 2884 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB* )) ((resid 98 and name HE* )) 5.23 3.43 0.78 restraint successfully read: 2884 reading restraint 2885 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB* )) ((resid 99 and name HD* )) 5.04 3.24 0.76 restraint successfully read: 2885 reading restraint 2886 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB* )) ((resid 99 and name HE* )) 4.73 2.93 0.71 restraint successfully read: 2886 reading restraint 2887 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HB* )) ((resid 99 and name HZ )) 3.93 2.13 0.59 restraint successfully read: 2887 reading restraint 2888 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 98 and name HD* )) 5.65 3.85 0.85 restraint successfully read: 2888 reading restraint 2889 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HD* )) ((resid 98 and name HE* )) 4.89 3.09 0.73 restraint successfully read: 2889 reading restraint 2890 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 90 and name HG1* )) 4.92 3.12 0.74 restraint successfully read: 2890 reading restraint 2891 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 98 and name HB* )) 4.29 2.49 0.64 restraint successfully read: 2891 reading restraint 2892 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 98 and name HG* )) 4.57 2.77 0.69 restraint successfully read: 2892 reading restraint 2893 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 98 and name HD* )) 4.54 2.74 0.68 restraint successfully read: 2893 reading restraint 2894 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 79 and name HE* )) ((resid 98 and name HE* )) 4.21 2.41 0.63 restraint successfully read: 2894 reading restraint 2895 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HN )) ((resid 80 and name HB* )) 3.20 1.40 0.48 restraint successfully read: 2895 reading restraint 2896 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HA )) ((resid 83 and name HB* )) 4.26 2.46 0.64 restraint successfully read: 2896 reading restraint 2897 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HB* )) ((resid 80 and name HZ3 )) 5.52 3.72 0.83 restraint successfully read: 2897 reading restraint 2898 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HZ3 )) ((resid 81 and name HG* )) 5.60 3.80 0.84 restraint successfully read: 2898 reading restraint 2899 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HZ3 )) ((resid 84 and name HB* )) 5.81 4.01 0.87 restraint successfully read: 2899 reading restraint 2900 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HZ3 )) ((resid 84 and name HE* )) 5.00 3.20 0.75 restraint successfully read: 2900 reading restraint 2901 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HZ2 )) ((resid 84 and name HG* )) 5.81 4.01 0.87 restraint successfully read: 2901 reading restraint 2902 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HZ2 )) ((resid 84 and name HD* )) 5.81 4.01 0.87 restraint successfully read: 2902 reading restraint 2903 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HZ2 )) ((resid 84 and name HE* )) 5.25 3.45 0.79 restraint successfully read: 2903 reading restraint 2904 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HH2 )) ((resid 84 and name HG* )) 5.66 3.86 0.85 restraint successfully read: 2904 reading restraint 2905 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 80 and name HH2 )) ((resid 84 and name HD* )) 5.81 4.01 0.87 restraint successfully read: 2905 reading restraint 2906 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HN )) ((resid 81 and name HG* )) 4.90 3.10 0.74 restraint successfully read: 2906 reading restraint 2907 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HA )) ((resid 81 and name HE* )) 5.55 3.75 0.83 restraint successfully read: 2907 reading restraint 2908 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HA )) ((resid 84 and name HB* )) 3.93 2.13 0.59 restraint successfully read: 2908 reading restraint 2909 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HB* )) ((resid 82 and name HN )) 4.15 2.35 0.62 restraint successfully read: 2909 reading restraint 2910 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HG* )) ((resid 82 and name HN )) 5.03 3.23 0.75 restraint successfully read: 2910 reading restraint 2911 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HG* )) ((resid 82 and name HA )) 4.71 2.91 0.71 restraint successfully read: 2911 reading restraint 2912 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HG* )) ((resid 84 and name HB* )) 5.61 3.81 0.84 restraint successfully read: 2912 reading restraint 2913 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HG* )) ((resid 85 and name HD2* )) 4.94 3.14 0.74 restraint successfully read: 2913 reading restraint 2914 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 81 and name HE* )) ((resid 84 and name HB* )) 5.61 3.81 0.84 restraint successfully read: 2914 reading restraint 2915 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 82 and name HA )) ((resid 85 and name HD2* )) 3.56 1.76 0.53 restraint successfully read: 2915 reading restraint 2916 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HN )) ((resid 83 and name HB* )) 3.62 1.82 0.54 restraint successfully read: 2916 reading restraint 2917 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 86 and name HB* )) 4.06 2.26 0.61 restraint successfully read: 2917 reading restraint 2918 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HA )) ((resid 88 and name HG* )) 3.95 2.15 0.59 restraint successfully read: 2918 reading restraint 2919 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HB* )) ((resid 83 and name HD1* )) 3.16 1.36 0.47 restraint successfully read: 2919 reading restraint 2920 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HB* )) ((resid 83 and name HD2* )) 3.00 1.20 0.45 restraint successfully read: 2920 reading restraint 2921 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HB* )) ((resid 84 and name HN )) 3.88 2.08 0.58 restraint successfully read: 2921 reading restraint 2922 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HB* )) ((resid 84 and name HA )) 5.00 3.20 0.75 restraint successfully read: 2922 reading restraint 2923 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HB* )) ((resid 88 and name HN )) 5.04 3.24 0.76 restraint successfully read: 2923 reading restraint 2924 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HB* )) ((resid 88 and name HB2 )) 3.68 1.88 0.55 restraint successfully read: 2924 reading restraint 2925 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HG )) ((resid 90 and name HG1* )) 5.11 3.31 0.77 restraint successfully read: 2925 reading restraint 2926 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD1* )) ((resid 90 and name HG1* )) 4.84 3.04 0.73 restraint successfully read: 2926 reading restraint 2927 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 86 and name HB* )) 3.93 2.13 0.59 restraint successfully read: 2927 reading restraint 2928 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HG* )) 3.17 1.37 0.48 restraint successfully read: 2928 reading restraint 2929 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 83 and name HD2* )) ((resid 88 and name HE* )) 3.86 2.06 0.58 restraint successfully read: 2929 reading restraint 2930 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HB* )) 3.30 1.50 0.50 restraint successfully read: 2930 reading restraint 2931 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HG* )) 4.51 2.71 0.68 restraint successfully read: 2931 reading restraint 2932 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HD* )) 5.81 4.01 0.87 restraint successfully read: 2932 reading restraint 2933 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HN )) ((resid 84 and name HE* )) 5.81 4.01 0.87 restraint successfully read: 2933 reading restraint 2934 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HG* )) 3.69 1.89 0.55 restraint successfully read: 2934 reading restraint 2935 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HD* )) 3.93 2.13 0.59 restraint successfully read: 2935 reading restraint 2936 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HA )) ((resid 84 and name HE* )) 4.38 2.58 0.66 restraint successfully read: 2936 reading restraint 2937 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HB* )) ((resid 84 and name HD* )) 3.12 1.32 0.47 restraint successfully read: 2937 reading restraint 2938 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HB* )) ((resid 84 and name HE* )) 3.23 1.43 0.48 restraint successfully read: 2938 reading restraint 2939 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HB* )) ((resid 85 and name HN )) 3.88 2.08 0.58 restraint successfully read: 2939 reading restraint 2940 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 84 and name HG* )) ((resid 84 and name HE* )) 2.99 1.19 0.45 restraint successfully read: 2940 reading restraint 2941 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HN )) ((resid 85 and name HB* )) 3.51 1.71 0.53 restraint successfully read: 2941 reading restraint 2942 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HN )) ((resid 85 and name HD2* )) 5.81 4.01 0.87 restraint successfully read: 2942 reading restraint 2943 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HA )) ((resid 85 and name HD2* )) 4.36 2.56 0.65 restraint successfully read: 2943 reading restraint 2944 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HB* )) ((resid 85 and name HD2* )) 3.17 1.37 0.48 restraint successfully read: 2944 reading restraint 2945 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HB* )) ((resid 86 and name HG2 )) 5.81 4.01 0.87 restraint successfully read: 2945 reading restraint 2946 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 85 and name HB* )) ((resid 86 and name HG1 )) 5.18 3.38 0.78 restraint successfully read: 2946 reading restraint 2947 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HN )) ((resid 86 and name HB* )) 3.16 1.36 0.47 restraint successfully read: 2947 reading restraint 2948 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HN )) ((resid 88 and name HG* )) 5.28 3.48 0.79 restraint successfully read: 2948 reading restraint 2949 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB* )) ((resid 86 and name HE21 )) 3.29 1.49 0.49 restraint successfully read: 2949 reading restraint 2950 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB* )) ((resid 86 and name HE22 )) 4.37 2.57 0.66 restraint successfully read: 2950 reading restraint 2951 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB* )) ((resid 88 and name HB2 )) 3.97 2.17 0.60 restraint successfully read: 2951 reading restraint 2952 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB* )) ((resid 88 and name HB1 )) 4.73 2.93 0.71 restraint successfully read: 2952 reading restraint 2953 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB* )) ((resid 88 and name HG* )) 3.32 1.52 0.50 restraint successfully read: 2953 reading restraint 2954 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB* )) ((resid 88 and name HD2 )) 3.65 1.85 0.55 restraint successfully read: 2954 reading restraint 2955 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HB* )) ((resid 88 and name HE* )) 3.18 1.38 0.48 restraint successfully read: 2955 reading restraint 2956 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HG2 )) ((resid 88 and name HG* )) 4.97 3.17 0.75 restraint successfully read: 2956 reading restraint 2957 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HG1 )) ((resid 88 and name HG* )) 5.33 3.53 0.80 restraint successfully read: 2957 reading restraint 2958 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HG1 )) ((resid 88 and name HE* )) 5.81 4.01 0.87 restraint successfully read: 2958 reading restraint 2959 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HE21 )) ((resid 88 and name HE* )) 4.35 2.55 0.65 restraint successfully read: 2959 reading restraint 2960 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 86 and name HE22 )) ((resid 88 and name HE* )) 4.62 2.82 0.69 restraint successfully read: 2960 reading restraint 2961 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HN )) ((resid 87 and name HB* )) 3.39 1.59 0.51 restraint successfully read: 2961 reading restraint 2962 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HN )) ((resid 88 and name HG* )) 5.11 3.31 0.77 restraint successfully read: 2962 reading restraint 2963 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HB* )) ((resid 87 and name HD21 )) 2.94 1.14 0.44 restraint successfully read: 2963 reading restraint 2964 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HB* )) ((resid 87 and name HD22 )) 3.54 1.74 0.53 restraint successfully read: 2964 reading restraint 2965 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 87 and name HB* )) ((resid 88 and name HN )) 3.92 2.12 0.59 restraint successfully read: 2965 reading restraint 2966 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HN )) ((resid 88 and name HG* )) 3.45 1.65 0.52 restraint successfully read: 2966 reading restraint 2967 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HN )) ((resid 88 and name HE* )) 4.86 3.06 0.73 restraint successfully read: 2967 reading restraint 2968 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HA )) ((resid 88 and name HE* )) 4.88 3.08 0.73 restraint successfully read: 2968 reading restraint 2969 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB2 )) ((resid 88 and name HE* )) 4.45 2.65 0.67 restraint successfully read: 2969 reading restraint 2970 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB1 )) ((resid 88 and name HG* )) 2.64 0.84 0.40 restraint successfully read: 2970 reading restraint 2971 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB1 )) ((resid 88 and name HE* )) 4.95 3.15 0.74 restraint successfully read: 2971 reading restraint 2972 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HB1 )) ((resid 90 and name HG1* )) 4.14 2.34 0.62 restraint successfully read: 2972 reading restraint 2973 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HG* )) ((resid 88 and name HE* )) 2.55 0.75 0.38 restraint successfully read: 2973 reading restraint 2974 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HG* )) ((resid 89 and name HN )) 4.33 2.53 0.65 restraint successfully read: 2974 reading restraint 2975 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HG* )) ((resid 90 and name HG2* )) 4.62 2.82 0.69 restraint successfully read: 2975 reading restraint 2976 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HD2 )) ((resid 88 and name HE* )) 2.34 0.54 0.35 restraint successfully read: 2976 reading restraint 2977 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 88 and name HE* )) ((resid 90 and name HG2* )) 5.04 3.24 0.76 restraint successfully read: 2977 reading restraint 2978 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HN )) ((resid 89 and name HB* )) 3.45 1.65 0.52 restraint successfully read: 2978 reading restraint 2979 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HN )) ((resid 89 and name HG* )) 4.34 2.54 0.65 restraint successfully read: 2979 reading restraint 2980 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HN )) ((resid 90 and name HG1* )) 5.19 3.39 0.78 restraint successfully read: 2980 reading restraint 2981 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HA )) ((resid 89 and name HG* )) 3.65 1.85 0.55 restraint successfully read: 2981 reading restraint 2982 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HA )) ((resid 89 and name HE* )) 5.25 3.45 0.79 restraint successfully read: 2982 reading restraint 2983 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HB* )) ((resid 90 and name HN )) 4.30 2.50 0.65 restraint successfully read: 2983 reading restraint 2984 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 89 and name HG* )) ((resid 89 and name HE* )) 3.11 1.31 0.47 restraint successfully read: 2984 reading restraint 2985 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 90 and name HN )) ((resid 90 and name HG1* )) 3.65 1.85 0.55 restraint successfully read: 2985 reading restraint 2986 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 92 and name HE* )) ((resid 96 and name HG* )) 3.49 1.69 0.52 restraint successfully read: 2986 reading restraint 2987 SELRPN: 3 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 93 and name HA )) ((resid 96 and name HG* )) 4.80 3.00 0.72 restraint successfully read: 2987 reading restraint 2988 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HN )) ((resid 96 and name HG* )) 3.65 1.85 0.55 restraint successfully read: 2988 reading restraint 2989 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HG* )) ((resid 97 and name HN )) 4.71 2.91 0.71 restraint successfully read: 2989 reading restraint 2990 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HG* )) ((resid 104 and name HD* )) 4.40 2.60 0.66 restraint successfully read: 2990 reading restraint 2991 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HG* )) ((resid 104 and name HE* )) 5.81 4.01 0.87 restraint successfully read: 2991 reading restraint 2992 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 96 and name HG* )) ((resid 104 and name HZ )) 5.81 4.01 0.87 restraint successfully read: 2992 reading restraint 2993 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 97 and name HN )) ((resid 98 and name HB* )) 5.76 3.96 0.86 restraint successfully read: 2993 reading restraint 2994 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 97 and name HA* )) ((resid 99 and name HN )) 5.49 3.69 0.82 restraint successfully read: 2994 reading restraint 2995 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HN )) ((resid 98 and name HG* )) 4.59 2.79 0.69 restraint successfully read: 2995 reading restraint 2996 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HN )) ((resid 98 and name HD* )) 5.18 3.38 0.78 restraint successfully read: 2996 reading restraint 2997 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HA )) ((resid 98 and name HG* )) 3.10 1.30 0.47 restraint successfully read: 2997 reading restraint 2998 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HA )) ((resid 98 and name HD* )) 3.42 1.62 0.51 restraint successfully read: 2998 reading restraint 2999 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HA )) ((resid 98 and name HE* )) 5.81 4.01 0.87 restraint successfully read: 2999 reading restraint 3000 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HB* )) ((resid 98 and name HD* )) 3.33 1.53 0.50 restraint successfully read: 3000 reading restraint 3001 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HB* )) ((resid 98 and name HE* )) 5.18 3.38 0.78 restraint successfully read: 3001 reading restraint 3002 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HB* )) ((resid 99 and name HN )) 3.51 1.71 0.53 restraint successfully read: 3002 reading restraint 3003 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HB* )) ((resid 99 and name HD* )) 3.98 2.18 0.60 restraint successfully read: 3003 reading restraint 3004 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HG* )) ((resid 99 and name HN )) 5.62 3.82 0.84 restraint successfully read: 3004 reading restraint 3005 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HG* )) ((resid 99 and name HE* )) 5.81 4.01 0.87 restraint successfully read: 3005 reading restraint 3006 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HD* )) ((resid 99 and name HN )) 5.25 3.45 0.79 restraint successfully read: 3006 reading restraint 3007 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HD* )) ((resid 99 and name HA )) 5.46 3.66 0.82 restraint successfully read: 3007 reading restraint 3008 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HD* )) ((resid 99 and name HD* )) 3.98 2.18 0.60 restraint successfully read: 3008 reading restraint 3009 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HD* )) ((resid 99 and name HE* )) 4.06 2.26 0.61 restraint successfully read: 3009 reading restraint 3010 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 98 and name HE* )) ((resid 99 and name HE* )) 4.46 2.66 0.67 restraint successfully read: 3010 reading restraint 3011 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 104 and name HA )) ((resid 105 and name HB* )) 5.08 3.28 0.76 restraint successfully read: 3011 reading restraint 3012 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 105 and name HN )) ((resid 105 and name HB* )) 3.54 1.74 0.53 restraint successfully read: 3012 reading restraint 3013 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 105 and name HB* )) ((resid 106 and name HN )) 3.89 2.09 0.58 restraint successfully read: 3013 reading restraint 3014 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 108 and name HB* )) ((resid 108 and name HD2* )) 3.16 1.36 0.47 restraint successfully read: 3014 reading restraint 3015 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 108 and name HB* )) ((resid 109 and name HN )) 4.29 2.49 0.64 restraint successfully read: 3015 reading restraint 3016 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 108 and name HB* )) ((resid 109 and name HD1* )) 4.06 2.26 0.61 restraint successfully read: 3016 reading restraint 3017 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 108 and name HD2* )) ((resid 109 and name HD1* )) 4.00 2.20 0.60 restraint successfully read: 3017 reading restraint 3018 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 108 and name HD2* )) ((resid 109 and name HD2* )) 4.91 3.11 0.74 restraint successfully read: 3018 reading restraint 3019 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HN )) ((resid 109 and name HB* )) 3.43 1.63 0.51 restraint successfully read: 3019 reading restraint 3020 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HA )) ((resid 109 and name HB* )) 2.62 0.82 0.39 restraint successfully read: 3020 reading restraint 3021 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HB* )) ((resid 109 and name HD1* )) 2.56 0.76 0.38 restraint successfully read: 3021 reading restraint 3022 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HB* )) ((resid 109 and name HD2* )) 2.79 0.99 0.42 restraint successfully read: 3022 reading restraint 3023 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 3 atoms have been selected out of 5391 NOE> assign ((resid 109 and name HB* )) ((resid 110 and name HN )) 2.95 1.15 0.44 restraint successfully read: 3023 reading restraint 3024 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 110 and name HN )) ((resid 110 and name HB* )) 3.10 1.30 0.47 restraint successfully read: 3024 reading restraint 3025 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 110 and name HB* )) ((resid 110 and name HG* )) 2.28 0.48 0.34 restraint successfully read: 3025 reading restraint 3026 SELRPN: 2 atoms have been selected out of 5391 SELRPN: 2 atoms have been selected out of 5391 NOE> assign ((resid 11 and name HN )) ((resid 26 and name O )) 2.00 0.20 0.30 restraint successfully read: 3026 reading restraint 3027 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name N )) ((resid 26 and name O )) 3.00 1.20 0.45 restraint successfully read: 3027 reading restraint 3028 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name HN )) ((resid 24 and name O )) 2.00 0.20 0.30 restraint successfully read: 3028 reading restraint 3029 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name N )) ((resid 24 and name O )) 3.00 1.20 0.45 restraint successfully read: 3029 reading restraint 3030 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name HN )) ((resid 103 and name O )) 2.00 0.20 0.30 restraint successfully read: 3030 reading restraint 3031 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 14 and name N )) ((resid 103 and name O )) 3.00 1.20 0.45 restraint successfully read: 3031 reading restraint 3032 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name HN )) ((resid 22 and name O )) 2.00 0.20 0.30 restraint successfully read: 3032 reading restraint 3033 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 15 and name N )) ((resid 22 and name O )) 3.00 1.20 0.45 restraint successfully read: 3033 reading restraint 3034 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name HN )) ((resid 20 and name O )) 2.00 0.20 0.30 restraint successfully read: 3034 reading restraint 3035 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 17 and name N )) ((resid 20 and name O )) 3.00 1.20 0.45 restraint successfully read: 3035 reading restraint 3036 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name O )) ((resid 24 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3036 reading restraint 3037 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 13 and name O )) ((resid 24 and name N )) 3.00 1.20 0.45 restraint successfully read: 3037 reading restraint 3038 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name O )) ((resid 26 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3038 reading restraint 3039 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 11 and name O )) ((resid 26 and name N )) 3.00 1.20 0.45 restraint successfully read: 3039 reading restraint 3040 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name O )) ((resid 28 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3040 reading restraint 3041 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 9 and name O )) ((resid 28 and name N )) 3.00 1.20 0.45 restraint successfully read: 3041 reading restraint 3042 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name O )) ((resid 34 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3042 reading restraint 3043 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 27 and name O )) ((resid 34 and name N )) 3.00 1.20 0.45 restraint successfully read: 3043 reading restraint 3044 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name O )) ((resid 37 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3044 reading restraint 3045 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 25 and name O )) ((resid 37 and name N )) 3.00 1.20 0.45 restraint successfully read: 3045 reading restraint 3046 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name O )) ((resid 45 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3046 reading restraint 3047 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 41 and name O )) ((resid 45 and name N )) 3.00 1.20 0.45 restraint successfully read: 3047 reading restraint 3048 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name O )) ((resid 50 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3048 reading restraint 3049 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 46 and name O )) ((resid 50 and name N )) 3.00 1.20 0.45 restraint successfully read: 3049 reading restraint 3050 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name O )) ((resid 51 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3050 reading restraint 3051 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 47 and name O )) ((resid 51 and name N )) 3.00 1.20 0.45 restraint successfully read: 3051 reading restraint 3052 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name O )) ((resid 52 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3052 reading restraint 3053 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 48 and name O )) ((resid 52 and name N )) 3.00 1.20 0.45 restraint successfully read: 3053 reading restraint 3054 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name O )) ((resid 53 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3054 reading restraint 3055 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 49 and name O )) ((resid 53 and name N )) 3.00 1.20 0.45 restraint successfully read: 3055 reading restraint 3056 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name O )) ((resid 55 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3056 reading restraint 3057 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 51 and name O )) ((resid 55 and name N )) 3.00 1.20 0.45 restraint successfully read: 3057 reading restraint 3058 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name O )) ((resid 56 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3058 reading restraint 3059 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 52 and name O )) ((resid 56 and name N )) 3.00 1.20 0.45 restraint successfully read: 3059 reading restraint 3060 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name O )) ((resid 66 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3060 reading restraint 3061 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 62 and name O )) ((resid 66 and name N )) 3.00 1.20 0.45 restraint successfully read: 3061 reading restraint 3062 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name O )) ((resid 67 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3062 reading restraint 3063 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 63 and name O )) ((resid 67 and name N )) 3.00 1.20 0.45 restraint successfully read: 3063 reading restraint 3064 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name O )) ((resid 68 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3064 reading restraint 3065 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 64 and name O )) ((resid 68 and name N )) 3.00 1.20 0.45 restraint successfully read: 3065 reading restraint 3066 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name O )) ((resid 69 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3066 reading restraint 3067 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 65 and name O )) ((resid 69 and name N )) 3.00 1.20 0.45 restraint successfully read: 3067 reading restraint 3068 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name O )) ((resid 71 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3068 reading restraint 3069 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 67 and name O )) ((resid 71 and name N )) 3.00 1.20 0.45 restraint successfully read: 3069 reading restraint 3070 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name O )) ((resid 72 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3070 reading restraint 3071 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 68 and name O )) ((resid 72 and name N )) 3.00 1.20 0.45 restraint successfully read: 3071 reading restraint 3072 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name O )) ((resid 74 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3072 reading restraint 3073 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 70 and name O )) ((resid 74 and name N )) 3.00 1.20 0.45 restraint successfully read: 3073 reading restraint 3074 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name O )) ((resid 77 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3074 reading restraint 3075 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 73 and name O )) ((resid 77 and name N )) 3.00 1.20 0.45 restraint successfully read: 3075 reading restraint 3076 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name O )) ((resid 78 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3076 reading restraint 3077 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 74 and name O )) ((resid 78 and name N )) 3.00 1.20 0.45 restraint successfully read: 3077 reading restraint 3078 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name O )) ((resid 79 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3078 reading restraint 3079 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 75 and name O )) ((resid 79 and name N )) 3.00 1.20 0.45 restraint successfully read: 3079 reading restraint 3080 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name O )) ((resid 80 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3080 reading restraint 3081 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 76 and name O )) ((resid 80 and name N )) 3.00 1.20 0.45 restraint successfully read: 3081 reading restraint 3082 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name O )) ((resid 86 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3082 reading restraint 3083 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 82 and name O )) ((resid 86 and name N )) 3.00 1.20 0.45 restraint successfully read: 3083 reading restraint 3084 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name O )) ((resid 102 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3084 reading restraint 3085 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 99 and name O )) ((resid 102 and name N )) 3.00 1.20 0.45 restraint successfully read: 3085 reading restraint 3086 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name O )) ((resid 103 and name HN )) 2.00 0.20 0.30 restraint successfully read: 3086 reading restraint 3087 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> assign ((resid 12 and name O )) ((resid 103 and name N )) 3.00 1.20 0.45 restraint successfully read: 3087 reading restraint 3088 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 NOE> end restraint successfully read: 3088 CNSsolve> end if CNSsolve> CNSsolve> if ( $HaveHbond = "yes" ) then {* -- load only if present -- *} NEXTCD: condition evaluated as false CNSsolve> noe class hbond @@$hbn_rstrs end 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/SgR46/cns/calc24_hb/sgr4_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 7 and name C ) (resid 8 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 8 and name CA ) (resid 8 and name C ) 1.0 -104.40 61.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 8 and name N ) (resid 8 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 8 and name C ) (resid 9 and name N ) 1.0 126.05 44.45 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 8 and name C ) (resid 9 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 9 and name CA ) (resid 9 and name C ) 1.0 -88.05 26.95 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 9 and name N ) (resid 9 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 9 and name C ) (resid 10 and name N ) 1.0 133.90 45.70 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 9 and name C ) (resid 10 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 10 and name CA ) (resid 10 and name C ) 1.0 -136.30 43.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 10 and name N ) (resid 10 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 10 and name C ) (resid 11 and name N ) 1.0 147.50 28.70 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 10 and name C ) (resid 11 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 11 and name CA ) (resid 11 and name C ) 1.0 -125.80 20.50 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 11 and name N ) (resid 11 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 11 and name C ) (resid 12 and name N ) 1.0 135.95 29.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 11 and name C ) (resid 12 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 12 and name CA ) (resid 12 and name C ) 1.0 -103.85 28.45 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 12 and name N ) (resid 12 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 12 and name C ) (resid 13 and name N ) 1.0 124.35 13.25 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 12 and name C ) (resid 13 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 13 and name CA ) (resid 13 and name C ) 1.0 -99.85 16.65 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 13 and name N ) (resid 13 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 13 and name C ) (resid 14 and name N ) 1.0 131.10 23.90 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 13 and name C ) (resid 14 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 14 and name CA ) (resid 14 and name C ) 1.0 -129.70 20.80 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 14 and name N ) (resid 14 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 14 and name C ) (resid 15 and name N ) 1.0 143.15 33.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 14 and name C ) (resid 15 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 15 and name CA ) (resid 15 and name C ) 1.0 -107.95 25.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 15 and name N ) (resid 15 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 15 and name C ) (resid 16 and name N ) 1.0 116.05 23.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 15 and name C ) (resid 16 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 16 and name CA ) (resid 16 and name C ) 1.0 -102.40 26.40 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 16 and name N ) (resid 16 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 16 and name C ) (resid 17 and name N ) 1.0 121.65 24.15 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 16 and name C ) (resid 17 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 17 and name CA ) (resid 17 and name C ) 1.0 -93.00 33.40 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 17 and name N ) (resid 17 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 17 and name C ) (resid 18 and name N ) 1.0 175.15 35.85 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 19 and name C ) (resid 20 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 20 and name CA ) (resid 20 and name C ) 1.0 -133.70 57.80 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 20 and name N ) (resid 20 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 20 and name C ) (resid 21 and name N ) 1.0 164.85 13.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 20 and name C ) (resid 21 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 21 and name CA ) (resid 21 and name C ) 1.0 -129.90 32.20 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 21 and name N ) (resid 21 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 21 and name C ) (resid 22 and name N ) 1.0 140.15 27.65 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 21 and name C ) (resid 22 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 22 and name CA ) (resid 22 and name C ) 1.0 -109.70 22.80 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 22 and name N ) (resid 22 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 22 and name C ) (resid 23 and name N ) 1.0 144.50 25.70 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 22 and name C ) (resid 23 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 23 and name CA ) (resid 23 and name C ) 1.0 -133.55 19.05 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 23 and name N ) (resid 23 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 23 and name C ) (resid 24 and name N ) 1.0 158.80 19.70 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 23 and name C ) (resid 24 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 24 and name CA ) (resid 24 and name C ) 1.0 -142.40 21.30 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 24 and name N ) (resid 24 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 24 and name C ) (resid 25 and name N ) 1.0 148.95 23.95 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 24 and name C ) (resid 25 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 25 and name CA ) (resid 25 and name C ) 1.0 -123.40 33.20 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 25 and name N ) (resid 25 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 25 and name C ) (resid 26 and name N ) 1.0 134.00 30.30 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 25 and name C ) (resid 26 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 26 and name CA ) (resid 26 and name C ) 1.0 -128.95 31.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 26 and name N ) (resid 26 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 26 and name C ) (resid 27 and name N ) 1.0 145.65 31.45 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 26 and name C ) (resid 27 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 27 and name CA ) (resid 27 and name C ) 1.0 -124.65 31.95 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 27 and name N ) (resid 27 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 27 and name C ) (resid 28 and name N ) 1.0 134.10 28.70 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 27 and name C ) (resid 28 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 28 and name CA ) (resid 28 and name C ) 1.0 -97.85 31.15 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 28 and name N ) (resid 28 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 28 and name C ) (resid 29 and name N ) 1.0 119.50 25.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 28 and name C ) (resid 29 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 29 and name CA ) (resid 29 and name C ) 1.0 -110.35 33.05 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 29 and name N ) (resid 29 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 29 and name C ) (resid 30 and name N ) 1.0 125.85 37.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 32 and name C ) (resid 33 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 33 and name CA ) (resid 33 and name C ) 1.0 -130.55 42.85 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 33 and name N ) (resid 33 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 33 and name C ) (resid 34 and name N ) 1.0 149.65 24.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 33 and name C ) (resid 34 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 34 and name CA ) (resid 34 and name C ) 1.0 -106.35 48.75 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 34 and name N ) (resid 34 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 34 and name C ) (resid 35 and name N ) 1.0 118.30 50.30 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 35 and name C ) (resid 36 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 36 and name CA ) (resid 36 and name C ) 1.0 -93.80 21.40 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 36 and name N ) (resid 36 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 36 and name C ) (resid 37 and name N ) 1.0 -36.95 33.85 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 36 and name C ) (resid 37 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 37 and name CA ) (resid 37 and name C ) 1.0 -153.95 38.15 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 37 and name N ) (resid 37 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 37 and name C ) (resid 38 and name N ) 1.0 155.95 24.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 39 and name C ) (resid 40 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 40 and name CA ) (resid 40 and name C ) 1.0 -115.40 39.20 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 40 and name N ) (resid 40 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 40 and name C ) (resid 41 and name N ) 1.0 134.25 34.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 40 and name C ) (resid 41 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 41 and name CA ) (resid 41 and name C ) 1.0 -125.40 45.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 41 and name N ) (resid 41 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 41 and name C ) (resid 42 and name N ) 1.0 128.50 23.60 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 46 and name C ) (resid 47 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 47 and name CA ) (resid 47 and name C ) 1.0 -58.65 18.85 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 47 and name N ) (resid 47 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 47 and name C ) (resid 48 and name N ) 1.0 -37.80 30.70 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 47 and name C ) (resid 48 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 48 and name CA ) (resid 48 and name C ) 1.0 -60.05 10.75 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 48 and name N ) (resid 48 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 48 and name C ) (resid 49 and name N ) 1.0 -41.50 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 48 and name C ) (resid 49 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 49 and name CA ) (resid 49 and name C ) 1.0 -65.80 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 49 and name N ) (resid 49 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 49 and name C ) (resid 50 and name N ) 1.0 -41.90 13.50 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 49 and name C ) (resid 50 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 50 and name CA ) (resid 50 and name C ) 1.0 -71.50 31.10 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 50 and name N ) (resid 50 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 50 and name C ) (resid 51 and name N ) 1.0 -37.10 35.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 50 and name C ) (resid 51 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 51 and name CA ) (resid 51 and name C ) 1.0 -63.90 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 51 and name N ) (resid 51 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 51 and name C ) (resid 52 and name N ) 1.0 -40.75 13.05 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 51 and name C ) (resid 52 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 52 and name CA ) (resid 52 and name C ) 1.0 -62.30 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 52 and name N ) (resid 52 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 52 and name C ) (resid 53 and name N ) 1.0 -45.65 11.75 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 52 and name C ) (resid 53 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 53 and name CA ) (resid 53 and name C ) 1.0 -64.90 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 53 and name N ) (resid 53 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 53 and name C ) (resid 54 and name N ) 1.0 -37.90 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 53 and name C ) (resid 54 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 54 and name CA ) (resid 54 and name C ) 1.0 -67.30 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 54 and name N ) (resid 54 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 54 and name C ) (resid 55 and name N ) 1.0 -42.70 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 54 and name C ) (resid 55 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 55 and name CA ) (resid 55 and name C ) 1.0 -70.65 31.25 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 55 and name N ) (resid 55 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 55 and name C ) (resid 56 and name N ) 1.0 -32.55 30.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 55 and name C ) (resid 56 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 56 and name CA ) (resid 56 and name C ) 1.0 -63.20 12.70 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 56 and name N ) (resid 56 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 56 and name C ) (resid 57 and name N ) 1.0 -33.75 17.45 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 56 and name C ) (resid 57 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 57 and name CA ) (resid 57 and name C ) 1.0 -86.60 26.80 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 57 and name N ) (resid 57 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 57 and name C ) (resid 58 and name N ) 1.0 -14.60 30.40 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 57 and name C ) (resid 58 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 58 and name CA ) (resid 58 and name C ) 1.0 -94.55 42.45 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 58 and name N ) (resid 58 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 58 and name C ) (resid 59 and name N ) 1.0 85.30 115.80 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 58 and name C ) (resid 59 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 59 and name CA ) (resid 59 and name C ) 1.0 -56.20 27.30 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 59 and name N ) (resid 59 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 59 and name C ) (resid 60 and name N ) 1.0 -34.85 32.45 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 59 and name C ) (resid 60 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 60 and name CA ) (resid 60 and name C ) 1.0 -93.65 28.45 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 60 and name N ) (resid 60 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 60 and name C ) (resid 61 and name N ) 1.0 4.35 42.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 62 and name C ) (resid 63 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 63 and name CA ) (resid 63 and name C ) 1.0 -57.10 12.90 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 63 and name N ) (resid 63 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 63 and name C ) (resid 64 and name N ) 1.0 -34.35 32.95 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 63 and name C ) (resid 64 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 64 and name CA ) (resid 64 and name C ) 1.0 -58.05 11.45 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 64 and name N ) (resid 64 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 64 and name C ) (resid 65 and name N ) 1.0 -36.70 12.20 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 64 and name C ) (resid 65 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 65 and name CA ) (resid 65 and name C ) 1.0 -67.30 15.70 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 65 and name N ) (resid 65 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 65 and name C ) (resid 66 and name N ) 1.0 -40.80 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 65 and name C ) (resid 66 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 66 and name CA ) (resid 66 and name C ) 1.0 -67.10 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 66 and name N ) (resid 66 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 66 and name C ) (resid 67 and name N ) 1.0 -44.40 12.40 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 66 and name C ) (resid 67 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 67 and name CA ) (resid 67 and name C ) 1.0 -62.85 10.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 67 and name N ) (resid 67 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 67 and name C ) (resid 68 and name N ) 1.0 -41.15 18.85 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 67 and name C ) (resid 68 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 68 and name CA ) (resid 68 and name C ) 1.0 -60.75 10.05 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 68 and name N ) (resid 68 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 68 and name C ) (resid 69 and name N ) 1.0 -38.35 20.85 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 68 and name C ) (resid 69 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 69 and name CA ) (resid 69 and name C ) 1.0 -67.15 13.25 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 69 and name N ) (resid 69 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 69 and name C ) (resid 70 and name N ) 1.0 -42.75 20.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 69 and name C ) (resid 70 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 70 and name CA ) (resid 70 and name C ) 1.0 -64.05 12.95 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 70 and name N ) (resid 70 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 70 and name C ) (resid 71 and name N ) 1.0 -40.30 16.60 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 70 and name C ) (resid 71 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 71 and name CA ) (resid 71 and name C ) 1.0 -66.20 12.60 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 71 and name N ) (resid 71 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 71 and name C ) (resid 72 and name N ) 1.0 -39.50 12.90 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 71 and name C ) (resid 72 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 72 and name CA ) (resid 72 and name C ) 1.0 -64.60 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 72 and name N ) (resid 72 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 72 and name C ) (resid 73 and name N ) 1.0 -41.70 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 72 and name C ) (resid 73 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 73 and name CA ) (resid 73 and name C ) 1.0 -64.70 11.30 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 73 and name N ) (resid 73 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 73 and name C ) (resid 74 and name N ) 1.0 -35.45 19.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 73 and name C ) (resid 74 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 74 and name CA ) (resid 74 and name C ) 1.0 -68.05 20.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 74 and name N ) (resid 74 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 74 and name C ) (resid 75 and name N ) 1.0 -41.65 20.85 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 74 and name C ) (resid 75 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 75 and name CA ) (resid 75 and name C ) 1.0 -62.00 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 75 and name N ) (resid 75 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 75 and name C ) (resid 76 and name N ) 1.0 -42.20 13.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 75 and name C ) (resid 76 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 76 and name CA ) (resid 76 and name C ) 1.0 -64.80 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 76 and name N ) (resid 76 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 76 and name C ) (resid 77 and name N ) 1.0 -45.65 12.95 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 76 and name C ) (resid 77 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 77 and name CA ) (resid 77 and name C ) 1.0 -62.65 14.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 77 and name N ) (resid 77 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 77 and name C ) (resid 78 and name N ) 1.0 -43.30 14.80 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 77 and name C ) (resid 78 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 78 and name CA ) (resid 78 and name C ) 1.0 -65.15 13.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 78 and name N ) (resid 78 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 78 and name C ) (resid 79 and name N ) 1.0 -35.95 11.25 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 78 and name C ) (resid 79 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 79 and name CA ) (resid 79 and name C ) 1.0 -65.20 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 79 and name N ) (resid 79 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 79 and name C ) (resid 80 and name N ) 1.0 -45.00 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 79 and name C ) (resid 80 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 80 and name CA ) (resid 80 and name C ) 1.0 -63.35 10.95 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 80 and name N ) (resid 80 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 80 and name C ) (resid 81 and name N ) 1.0 -44.85 12.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 80 and name C ) (resid 81 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 81 and name CA ) (resid 81 and name C ) 1.0 -61.35 11.65 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 81 and name N ) (resid 81 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 81 and name C ) (resid 82 and name N ) 1.0 -39.50 14.40 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 81 and name C ) (resid 82 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 82 and name CA ) (resid 82 and name C ) 1.0 -64.70 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 82 and name N ) (resid 82 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 82 and name C ) (resid 83 and name N ) 1.0 -42.60 12.20 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 82 and name C ) (resid 83 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 83 and name CA ) (resid 83 and name C ) 1.0 -67.00 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 83 and name N ) (resid 83 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 83 and name C ) (resid 84 and name N ) 1.0 -38.05 15.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 83 and name C ) (resid 84 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 84 and name CA ) (resid 84 and name C ) 1.0 -66.75 11.25 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 84 and name N ) (resid 84 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 84 and name C ) (resid 85 and name N ) 1.0 -37.15 10.05 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 85 and name C ) (resid 86 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 86 and name CA ) (resid 86 and name C ) 1.0 -92.00 17.60 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 86 and name N ) (resid 86 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 86 and name C ) (resid 87 and name N ) 1.0 2.00 18.10 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 86 and name C ) (resid 87 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 87 and name CA ) (resid 87 and name C ) 1.0 61.75 22.25 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 87 and name N ) (resid 87 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 87 and name C ) (resid 88 and name N ) 1.0 34.00 36.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 92 and name C ) (resid 93 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 93 and name CA ) (resid 93 and name C ) 1.0 -64.70 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 93 and name N ) (resid 93 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 93 and name C ) (resid 94 and name N ) 1.0 -35.05 22.65 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 93 and name C ) (resid 94 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 94 and name CA ) (resid 94 and name C ) 1.0 -63.15 11.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 94 and name N ) (resid 94 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 94 and name C ) (resid 95 and name N ) 1.0 -44.20 11.60 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 94 and name C ) (resid 95 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 95 and name CA ) (resid 95 and name C ) 1.0 -62.45 15.45 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 95 and name N ) (resid 95 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 95 and name C ) (resid 96 and name N ) 1.0 -39.90 10.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 95 and name C ) (resid 96 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 96 and name CA ) (resid 96 and name C ) 1.0 -69.35 21.55 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 96 and name N ) (resid 96 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 96 and name C ) (resid 97 and name N ) 1.0 -33.40 21.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 97 and name C ) (resid 98 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 98 and name CA ) (resid 98 and name C ) 1.0 -82.60 22.60 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 98 and name N ) (resid 98 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 98 and name C ) (resid 99 and name N ) 1.0 -21.15 37.85 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 101 and name C ) (resid 102 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 102 and name CA ) (resid 102 and name C ) 1.0 -92.60 32.70 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 102 and name N ) (resid 102 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 102 and name C ) (resid 103 and name N ) 1.0 142.65 34.05 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 102 and name C ) (resid 103 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 103 and name CA ) (resid 103 and name C ) 1.0 -105.15 40.45 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 103 and name N ) (resid 103 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 103 and name C ) (resid 104 and name N ) 1.0 125.95 21.75 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 103 and name C ) (resid 104 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 104 and name CA ) (resid 104 and name C ) 1.0 -111.40 29.00 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 104 and name N ) (resid 104 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 104 and name C ) (resid 105 and name N ) 1.0 138.80 25.10 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 104 and name C ) (resid 105 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 105 and name CA ) (resid 105 and name C ) 1.0 -99.35 59.35 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 105 and name N ) (resid 105 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 105 and name C ) (resid 106 and name N ) 1.0 146.25 32.65 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 105 and name C ) (resid 106 and name N ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 106 and name CA ) (resid 106 and name C ) 1.0 -125.40 0.20 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 DIHEDRAL> assign (resid 106 and name N ) (resid 106 and name CA ) SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 SELRPN> (resid 106 and name C ) (resid 107 and name N ) 1.0 168.15 77.95 2 SELRPN: 1 atoms have been selected out of 5391 SELRPN: 1 atoms have been selected out of 5391 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 false CNSsolve> noe CNSsolve> rswitch hbon 0.5 CNSsolve> mrswitch hbon 0.5 CNSsolve> asym hbon 0.1 CNSsolve> masym hbon -0.1 CNSsolve> scale hbond $scalhbnd CNSsolve> 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: 3534 atoms have been selected out of 5391 SELRPN: 3534 atoms have been selected out of 5391 SELRPN: 3534 atoms have been selected out of 5391 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 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: 1857 atoms have been selected out of 5391 CNSsolve> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10602 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9213 exclusions and 4748 interactions(1-4) NBONDS: found 529321 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7316.539 grad(E)=10.260 E(BOND)=16.865 E(ANGL)=11.541 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=688.228 E(ELEC)=-8724.433 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-7404.742 grad(E)=8.567 E(BOND)=21.559 E(ANGL)=18.340 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=679.544 E(ELEC)=-8815.444 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-7529.344 grad(E)=7.873 E(BOND)=104.015 E(ANGL)=135.921 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=652.553 E(ELEC)=-9113.092 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-7685.108 grad(E)=6.304 E(BOND)=220.615 E(ANGL)=64.056 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=630.992 E(ELEC)=-9292.032 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-7752.885 grad(E)=6.767 E(BOND)=438.932 E(ANGL)=19.898 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=607.205 E(ELEC)=-9510.179 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-7967.401 grad(E)=6.198 E(BOND)=477.481 E(ANGL)=21.949 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=605.088 E(ELEC)=-9763.180 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8107.295 grad(E)=8.574 E(BOND)=763.315 E(ANGL)=41.109 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=614.751 E(ELEC)=-10217.730 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-8462.627 grad(E)=11.498 E(BOND)=637.077 E(ANGL)=100.372 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=647.054 E(ELEC)=-10538.389 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-8462.627 grad(E)=11.493 E(BOND)=637.076 E(ANGL)=100.239 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=647.023 E(ELEC)=-10538.224 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-8851.687 grad(E)=9.280 E(BOND)=610.090 E(ANGL)=86.159 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=684.465 E(ELEC)=-10923.660 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-8851.991 grad(E)=9.104 E(BOND)=607.308 E(ANGL)=80.308 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=682.674 E(ELEC)=-10913.539 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9002.859 grad(E)=7.430 E(BOND)=371.315 E(ANGL)=59.992 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=673.115 E(ELEC)=-10798.541 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9011.135 grad(E)=6.326 E(BOND)=402.744 E(ANGL)=40.424 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=674.480 E(ELEC)=-10820.044 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9077.810 grad(E)=5.518 E(BOND)=317.647 E(ANGL)=23.835 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=673.335 E(ELEC)=-10783.886 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9094.101 grad(E)=6.135 E(BOND)=268.802 E(ANGL)=28.197 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=672.803 E(ELEC)=-10755.162 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9151.876 grad(E)=6.509 E(BOND)=205.000 E(ANGL)=97.894 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=664.881 E(ELEC)=-10810.910 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9154.436 grad(E)=5.971 E(BOND)=213.493 E(ANGL)=76.189 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=666.021 E(ELEC)=-10801.399 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9239.427 grad(E)=5.734 E(BOND)=172.681 E(ANGL)=73.793 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=664.024 E(ELEC)=-10841.185 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-9332.156 grad(E)=7.353 E(BOND)=172.982 E(ANGL)=78.204 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=668.508 E(ELEC)=-10943.109 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-9545.982 grad(E)=7.758 E(BOND)=282.207 E(ANGL)=52.618 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=657.876 E(ELEC)=-11229.943 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-9554.880 grad(E)=8.674 E(BOND)=328.924 E(ANGL)=68.142 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=659.037 E(ELEC)=-11302.243 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-9643.969 grad(E)=8.063 E(BOND)=684.333 E(ANGL)=67.052 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=646.277 E(ELEC)=-11732.891 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-9695.846 grad(E)=5.730 E(BOND)=509.927 E(ANGL)=27.320 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=647.694 E(ELEC)=-11572.047 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-9739.480 grad(E)=5.324 E(BOND)=442.592 E(ANGL)=25.077 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=644.699 E(ELEC)=-11543.108 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-9763.437 grad(E)=6.038 E(BOND)=373.346 E(ANGL)=32.294 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=640.760 E(ELEC)=-11501.097 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- NBONDS: found 529610 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-9816.015 grad(E)=6.123 E(BOND)=272.784 E(ANGL)=67.335 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=643.974 E(ELEC)=-11491.368 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-9818.866 grad(E)=5.641 E(BOND)=287.561 E(ANGL)=52.162 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=643.239 E(ELEC)=-11493.087 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-9879.320 grad(E)=5.420 E(BOND)=228.496 E(ANGL)=61.996 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=652.042 E(ELEC)=-11513.113 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0010 ----------------------- | Etotal =-9927.693 grad(E)=6.735 E(BOND)=161.593 E(ANGL)=100.098 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=672.984 E(ELEC)=-11553.628 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-10067.298 grad(E)=6.364 E(BOND)=252.135 E(ANGL)=60.712 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=710.945 E(ELEC)=-11782.350 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-10070.577 grad(E)=6.891 E(BOND)=281.567 E(ANGL)=63.319 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=720.071 E(ELEC)=-11826.793 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-10156.264 grad(E)=6.518 E(BOND)=415.368 E(ANGL)=39.352 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=751.923 E(ELEC)=-12054.166 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0002 ----------------------- | Etotal =-10164.072 grad(E)=5.806 E(BOND)=370.495 E(ANGL)=32.049 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=743.202 E(ELEC)=-12001.078 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-10203.460 grad(E)=5.823 E(BOND)=446.439 E(ANGL)=43.805 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=761.476 E(ELEC)=-12146.439 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-10204.534 grad(E)=5.547 E(BOND)=433.046 E(ANGL)=38.522 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=758.729 E(ELEC)=-12126.091 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-10247.609 grad(E)=5.431 E(BOND)=413.641 E(ANGL)=36.032 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=775.489 E(ELEC)=-12164.031 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-10272.619 grad(E)=6.270 E(BOND)=404.157 E(ANGL)=50.653 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=805.887 E(ELEC)=-12224.576 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-10332.156 grad(E)=5.831 E(BOND)=355.933 E(ANGL)=39.944 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=836.643 E(ELEC)=-12255.935 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-10332.637 grad(E)=5.632 E(BOND)=358.191 E(ANGL)=37.467 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=833.789 E(ELEC)=-12253.344 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10383.781 grad(E)=5.103 E(BOND)=311.220 E(ANGL)=43.003 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=851.283 E(ELEC)=-12280.546 | | E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- 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 5391 CNSsolve> do (refx=x) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refy=y) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refz=z) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> restraints harmonic HARMonic> exponent = 2 HARMonic> end CNSsolve> do (harm = 0) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (harm = 10) (not name h*) SELRPN: 2121 atoms have been selected out of 5391 CNSsolve> igroup IGROup> interaction (all) (all) SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 IGROup> end CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16173 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9213 exclusions and 4748 interactions(1-4) NBONDS: found 529989 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10383.781 grad(E)=5.103 E(BOND)=311.220 E(ANGL)=43.003 | | E(DIHE)=690.415 E(IMPR)=0.155 E(VDW )=851.283 E(ELEC)=-12280.546 | | E(HARM)=0.000 E(CDIH)=0.166 E(NOE )=0.524 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10393.448 grad(E)=4.772 E(BOND)=307.619 E(ANGL)=42.364 | | E(DIHE)=690.140 E(IMPR)=0.155 E(VDW )=848.615 E(ELEC)=-12283.029 | | E(HARM)=0.002 E(CDIH)=0.150 E(NOE )=0.536 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-10450.540 grad(E)=3.315 E(BOND)=301.125 E(ANGL)=39.635 | | E(DIHE)=687.683 E(IMPR)=0.213 E(VDW )=825.260 E(ELEC)=-12305.354 | | E(HARM)=0.172 E(CDIH)=0.076 E(NOE )=0.651 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-10459.028 grad(E)=4.272 E(BOND)=317.926 E(ANGL)=40.480 | | E(DIHE)=686.320 E(IMPR)=0.290 E(VDW )=812.639 E(ELEC)=-12317.873 | | E(HARM)=0.390 E(CDIH)=0.080 E(NOE )=0.721 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10548.537 grad(E)=3.476 E(BOND)=317.562 E(ANGL)=44.528 | | E(DIHE)=683.050 E(IMPR)=1.015 E(VDW )=776.730 E(ELEC)=-12373.863 | | E(HARM)=1.333 E(CDIH)=0.382 E(NOE )=0.726 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-10634.057 grad(E)=6.014 E(BOND)=396.136 E(ANGL)=77.186 | | E(DIHE)=675.638 E(IMPR)=5.210 E(VDW )=704.829 E(ELEC)=-12503.152 | | E(HARM)=6.783 E(CDIH)=2.575 E(NOE )=0.740 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0006 ----------------------- | Etotal =-10790.774 grad(E)=5.952 E(BOND)=419.861 E(ANGL)=157.586 | | E(DIHE)=664.810 E(IMPR)=19.345 E(VDW )=620.423 E(ELEC)=-12700.253 | | E(HARM)=23.382 E(CDIH)=3.639 E(NOE )=0.433 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0001 ----------------------- | Etotal =-10792.674 grad(E)=5.327 E(BOND)=406.117 E(ANGL)=146.027 | | E(DIHE)=665.805 E(IMPR)=17.563 E(VDW )=627.542 E(ELEC)=-12680.893 | | E(HARM)=21.229 E(CDIH)=3.477 E(NOE )=0.459 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-10909.549 grad(E)=4.682 E(BOND)=354.079 E(ANGL)=210.006 | | E(DIHE)=657.743 E(IMPR)=31.659 E(VDW )=584.837 E(ELEC)=-12789.300 | | E(HARM)=39.213 E(CDIH)=1.942 E(NOE )=0.273 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10909.834 grad(E)=4.462 E(BOND)=352.420 E(ANGL)=205.941 | | E(DIHE)=658.088 E(IMPR)=30.904 E(VDW )=586.566 E(ELEC)=-12784.224 | | E(HARM)=38.214 E(CDIH)=1.977 E(NOE )=0.281 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10987.881 grad(E)=3.669 E(BOND)=335.632 E(ANGL)=240.807 | | E(DIHE)=654.033 E(IMPR)=39.615 E(VDW )=564.233 E(ELEC)=-12874.699 | | E(HARM)=51.668 E(CDIH)=0.604 E(NOE )=0.226 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10987.994 grad(E)=3.537 E(BOND)=333.848 E(ANGL)=239.161 | | E(DIHE)=654.173 E(IMPR)=39.271 E(VDW )=564.973 E(ELEC)=-12871.388 | | E(HARM)=51.120 E(CDIH)=0.619 E(NOE )=0.228 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-11045.339 grad(E)=3.202 E(BOND)=337.962 E(ANGL)=235.225 | | E(DIHE)=652.370 E(IMPR)=41.727 E(VDW )=549.017 E(ELEC)=-12920.100 | | E(HARM)=58.117 E(CDIH)=0.134 E(NOE )=0.209 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-11047.801 grad(E)=3.867 E(BOND)=348.784 E(ANGL)=235.958 | | E(DIHE)=651.933 E(IMPR)=42.415 E(VDW )=545.220 E(ELEC)=-12932.502 | | E(HARM)=60.089 E(CDIH)=0.096 E(NOE )=0.204 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-11114.862 grad(E)=3.276 E(BOND)=357.889 E(ANGL)=222.771 | | E(DIHE)=649.274 E(IMPR)=43.606 E(VDW )=526.372 E(ELEC)=-12984.234 | | E(HARM)=69.172 E(CDIH)=0.107 E(NOE )=0.181 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-11115.854 grad(E)=3.663 E(BOND)=365.198 E(ANGL)=222.595 | | E(DIHE)=648.946 E(IMPR)=43.836 E(VDW )=524.018 E(ELEC)=-12991.343 | | E(HARM)=70.589 E(CDIH)=0.129 E(NOE )=0.179 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-11188.878 grad(E)=3.351 E(BOND)=366.228 E(ANGL)=209.057 | | E(DIHE)=647.231 E(IMPR)=42.994 E(VDW )=511.880 E(ELEC)=-13046.987 | | E(HARM)=80.297 E(CDIH)=0.259 E(NOE )=0.163 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-11191.881 grad(E)=4.042 E(BOND)=376.273 E(ANGL)=209.631 | | E(DIHE)=646.919 E(IMPR)=42.979 E(VDW )=509.502 E(ELEC)=-13060.819 | | E(HARM)=83.113 E(CDIH)=0.361 E(NOE )=0.160 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-11251.410 grad(E)=4.011 E(BOND)=359.628 E(ANGL)=201.113 | | E(DIHE)=645.858 E(IMPR)=41.289 E(VDW )=506.474 E(ELEC)=-13104.136 | | E(HARM)=97.466 E(CDIH)=0.712 E(NOE )=0.184 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-11254.363 grad(E)=3.259 E(BOND)=352.882 E(ANGL)=199.963 | | E(DIHE)=645.962 E(IMPR)=41.421 E(VDW )=506.443 E(ELEC)=-13096.416 | | E(HARM)=94.589 E(CDIH)=0.615 E(NOE )=0.178 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =-11297.528 grad(E)=2.757 E(BOND)=337.117 E(ANGL)=190.226 | | E(DIHE)=644.375 E(IMPR)=39.842 E(VDW )=505.159 E(ELEC)=-13117.423 | | E(HARM)=102.549 E(CDIH)=0.436 E(NOE )=0.190 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11297.791 grad(E)=2.959 E(BOND)=338.493 E(ANGL)=189.855 | | E(DIHE)=644.254 E(IMPR)=39.738 E(VDW )=505.163 E(ELEC)=-13119.201 | | E(HARM)=103.284 E(CDIH)=0.432 E(NOE )=0.191 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11339.601 grad(E)=2.788 E(BOND)=341.875 E(ANGL)=179.816 | | E(DIHE)=642.247 E(IMPR)=37.985 E(VDW )=502.257 E(ELEC)=-13155.016 | | E(HARM)=110.823 E(CDIH)=0.226 E(NOE )=0.186 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-11341.015 grad(E)=3.300 E(BOND)=348.329 E(ANGL)=179.105 | | E(DIHE)=641.856 E(IMPR)=37.666 E(VDW )=501.898 E(ELEC)=-13162.937 | | E(HARM)=112.661 E(CDIH)=0.224 E(NOE )=0.186 | ------------------------------------------------------------------------------- NBONDS: found 530290 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11390.832 grad(E)=2.810 E(BOND)=348.660 E(ANGL)=167.893 | | E(DIHE)=639.491 E(IMPR)=35.630 E(VDW )=499.001 E(ELEC)=-13204.970 | | E(HARM)=123.052 E(CDIH)=0.246 E(NOE )=0.165 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-11392.002 grad(E)=3.228 E(BOND)=353.716 E(ANGL)=167.863 | | E(DIHE)=639.149 E(IMPR)=35.353 E(VDW )=498.845 E(ELEC)=-13212.505 | | E(HARM)=125.130 E(CDIH)=0.286 E(NOE )=0.161 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-11434.537 grad(E)=3.181 E(BOND)=352.954 E(ANGL)=171.517 | | E(DIHE)=636.382 E(IMPR)=34.015 E(VDW )=498.968 E(ELEC)=-13267.384 | | E(HARM)=138.597 E(CDIH)=0.276 E(NOE )=0.139 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-11435.146 grad(E)=2.847 E(BOND)=349.443 E(ANGL)=170.024 | | E(DIHE)=636.645 E(IMPR)=34.109 E(VDW )=498.733 E(ELEC)=-13261.540 | | E(HARM)=137.034 E(CDIH)=0.266 E(NOE )=0.140 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-11466.311 grad(E)=2.818 E(BOND)=353.512 E(ANGL)=176.194 | | E(DIHE)=634.355 E(IMPR)=33.538 E(VDW )=501.514 E(ELEC)=-13311.877 | | E(HARM)=146.147 E(CDIH)=0.171 E(NOE )=0.135 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11466.359 grad(E)=2.721 E(BOND)=352.402 E(ANGL)=175.780 | | E(DIHE)=634.437 E(IMPR)=33.551 E(VDW )=501.373 E(ELEC)=-13309.983 | | E(HARM)=145.780 E(CDIH)=0.165 E(NOE )=0.135 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11497.711 grad(E)=2.495 E(BOND)=351.434 E(ANGL)=173.012 | | E(DIHE)=632.823 E(IMPR)=33.140 E(VDW )=505.555 E(ELEC)=-13347.237 | | E(HARM)=153.138 E(CDIH)=0.290 E(NOE )=0.134 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-11498.240 grad(E)=2.787 E(BOND)=354.415 E(ANGL)=173.292 | | E(DIHE)=632.607 E(IMPR)=33.113 E(VDW )=506.292 E(ELEC)=-13352.748 | | E(HARM)=154.318 E(CDIH)=0.336 E(NOE )=0.135 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-11535.294 grad(E)=2.753 E(BOND)=350.510 E(ANGL)=170.719 | | E(DIHE)=630.764 E(IMPR)=32.988 E(VDW )=512.371 E(ELEC)=-13395.880 | | E(HARM)=162.647 E(CDIH)=0.438 E(NOE )=0.150 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-11536.289 grad(E)=3.170 E(BOND)=353.946 E(ANGL)=171.655 | | E(DIHE)=630.467 E(IMPR)=33.028 E(VDW )=513.773 E(ELEC)=-13404.221 | | E(HARM)=164.435 E(CDIH)=0.474 E(NOE )=0.154 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-11574.906 grad(E)=2.795 E(BOND)=354.279 E(ANGL)=176.795 | | E(DIHE)=628.703 E(IMPR)=33.446 E(VDW )=524.026 E(ELEC)=-13467.768 | | E(HARM)=175.129 E(CDIH)=0.309 E(NOE )=0.175 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11574.914 grad(E)=2.828 E(BOND)=354.658 E(ANGL)=177.009 | | E(DIHE)=628.681 E(IMPR)=33.458 E(VDW )=524.201 E(ELEC)=-13468.708 | | E(HARM)=175.304 E(CDIH)=0.308 E(NOE )=0.175 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-11602.265 grad(E)=2.685 E(BOND)=354.143 E(ANGL)=174.760 | | E(DIHE)=627.522 E(IMPR)=33.818 E(VDW )=534.267 E(ELEC)=-13510.371 | | E(HARM)=183.347 E(CDIH)=0.077 E(NOE )=0.172 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11602.328 grad(E)=2.587 E(BOND)=353.156 E(ANGL)=174.641 | | E(DIHE)=627.571 E(IMPR)=33.794 E(VDW )=533.763 E(ELEC)=-13508.448 | | E(HARM)=182.945 E(CDIH)=0.078 E(NOE )=0.172 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-11630.192 grad(E)=2.542 E(BOND)=359.252 E(ANGL)=173.063 | | E(DIHE)=625.805 E(IMPR)=34.504 E(VDW )=535.011 E(ELEC)=-13549.369 | | E(HARM)=191.241 E(CDIH)=0.083 E(NOE )=0.219 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11630.200 grad(E)=2.584 E(BOND)=359.740 E(ANGL)=173.092 | | E(DIHE)=625.776 E(IMPR)=34.518 E(VDW )=535.042 E(ELEC)=-13550.060 | | E(HARM)=191.388 E(CDIH)=0.084 E(NOE )=0.220 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refy=y) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refz=z) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> CNSsolve> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 16173 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11821.588 grad(E)=2.672 E(BOND)=359.740 E(ANGL)=173.092 | | E(DIHE)=625.776 E(IMPR)=34.518 E(VDW )=535.042 E(ELEC)=-13550.060 | | E(HARM)=0.000 E(CDIH)=0.084 E(NOE )=0.220 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11830.269 grad(E)=2.044 E(BOND)=354.294 E(ANGL)=172.387 | | E(DIHE)=625.761 E(IMPR)=34.624 E(VDW )=535.150 E(ELEC)=-13552.782 | | E(HARM)=0.006 E(CDIH)=0.076 E(NOE )=0.216 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-11840.533 grad(E)=2.109 E(BOND)=351.339 E(ANGL)=171.927 | | E(DIHE)=625.738 E(IMPR)=34.934 E(VDW )=535.538 E(ELEC)=-13560.376 | | E(HARM)=0.087 E(CDIH)=0.073 E(NOE )=0.207 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11859.876 grad(E)=1.650 E(BOND)=350.305 E(ANGL)=171.331 | | E(DIHE)=625.069 E(IMPR)=35.660 E(VDW )=532.494 E(ELEC)=-13575.324 | | E(HARM)=0.254 E(CDIH)=0.116 E(NOE )=0.219 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0006 ----------------------- | Etotal =-11873.143 grad(E)=2.634 E(BOND)=362.078 E(ANGL)=175.888 | | E(DIHE)=624.113 E(IMPR)=37.122 E(VDW )=527.756 E(ELEC)=-13601.652 | | E(HARM)=0.930 E(CDIH)=0.382 E(NOE )=0.241 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-11903.349 grad(E)=2.679 E(BOND)=367.941 E(ANGL)=195.382 | | E(DIHE)=623.017 E(IMPR)=40.928 E(VDW )=519.660 E(ELEC)=-13654.352 | | E(HARM)=3.186 E(CDIH)=0.620 E(NOE )=0.271 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11903.521 grad(E)=2.486 E(BOND)=366.080 E(ANGL)=193.392 | | E(DIHE)=623.059 E(IMPR)=40.635 E(VDW )=520.141 E(ELEC)=-13650.666 | | E(HARM)=2.974 E(CDIH)=0.595 E(NOE )=0.269 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-11929.352 grad(E)=2.215 E(BOND)=370.494 E(ANGL)=221.798 | | E(DIHE)=622.602 E(IMPR)=44.963 E(VDW )=515.652 E(ELEC)=-13711.684 | | E(HARM)=6.056 E(CDIH)=0.534 E(NOE )=0.233 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11929.406 grad(E)=2.115 E(BOND)=369.477 E(ANGL)=220.293 | | E(DIHE)=622.612 E(IMPR)=44.760 E(VDW )=515.806 E(ELEC)=-13709.009 | | E(HARM)=5.891 E(CDIH)=0.529 E(NOE )=0.235 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-11951.728 grad(E)=1.879 E(BOND)=369.418 E(ANGL)=236.577 | | E(DIHE)=621.806 E(IMPR)=48.185 E(VDW )=514.127 E(ELEC)=-13750.930 | | E(HARM)=8.745 E(CDIH)=0.144 E(NOE )=0.200 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-11952.584 grad(E)=2.271 E(BOND)=372.820 E(ANGL)=241.141 | | E(DIHE)=621.625 E(IMPR)=49.048 E(VDW )=513.871 E(ELEC)=-13760.939 | | E(HARM)=9.548 E(CDIH)=0.108 E(NOE )=0.193 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-11978.056 grad(E)=2.173 E(BOND)=373.183 E(ANGL)=257.067 | | E(DIHE)=620.554 E(IMPR)=53.550 E(VDW )=514.563 E(ELEC)=-13811.816 | | E(HARM)=14.456 E(CDIH)=0.214 E(NOE )=0.173 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-11978.311 grad(E)=2.400 E(BOND)=375.061 E(ANGL)=259.336 | | E(DIHE)=620.450 E(IMPR)=54.078 E(VDW )=514.728 E(ELEC)=-13817.469 | | E(HARM)=15.093 E(CDIH)=0.241 E(NOE )=0.171 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-12005.864 grad(E)=2.108 E(BOND)=377.086 E(ANGL)=280.742 | | E(DIHE)=619.414 E(IMPR)=59.020 E(VDW )=517.308 E(ELEC)=-13882.174 | | E(HARM)=22.344 E(CDIH)=0.232 E(NOE )=0.163 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12006.002 grad(E)=2.261 E(BOND)=378.511 E(ANGL)=282.875 | | E(DIHE)=619.357 E(IMPR)=59.418 E(VDW )=517.577 E(ELEC)=-13887.120 | | E(HARM)=22.981 E(CDIH)=0.237 E(NOE )=0.163 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12029.311 grad(E)=2.290 E(BOND)=377.799 E(ANGL)=299.150 | | E(DIHE)=618.314 E(IMPR)=63.345 E(VDW )=520.933 E(ELEC)=-13940.586 | | E(HARM)=31.521 E(CDIH)=0.053 E(NOE )=0.159 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12029.376 grad(E)=2.173 E(BOND)=376.956 E(ANGL)=298.078 | | E(DIHE)=618.356 E(IMPR)=63.140 E(VDW )=520.728 E(ELEC)=-13937.894 | | E(HARM)=31.047 E(CDIH)=0.055 E(NOE )=0.159 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-12049.542 grad(E)=2.439 E(BOND)=385.021 E(ANGL)=308.733 | | E(DIHE)=617.377 E(IMPR)=65.348 E(VDW )=522.140 E(ELEC)=-13988.058 | | E(HARM)=39.575 E(CDIH)=0.152 E(NOE )=0.169 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12049.633 grad(E)=2.281 E(BOND)=383.417 E(ANGL)=307.887 | | E(DIHE)=617.434 E(IMPR)=65.204 E(VDW )=522.019 E(ELEC)=-13984.891 | | E(HARM)=38.993 E(CDIH)=0.135 E(NOE )=0.169 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-12078.299 grad(E)=1.925 E(BOND)=392.733 E(ANGL)=310.568 | | E(DIHE)=616.472 E(IMPR)=65.984 E(VDW )=523.103 E(ELEC)=-14035.471 | | E(HARM)=47.766 E(CDIH)=0.383 E(NOE )=0.162 | ------------------------------------------------------------------------------- NBONDS: found 530942 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-12084.401 grad(E)=2.865 E(BOND)=410.588 E(ANGL)=314.579 | | E(DIHE)=615.837 E(IMPR)=66.644 E(VDW )=524.371 E(ELEC)=-14072.293 | | E(HARM)=54.965 E(CDIH)=0.751 E(NOE )=0.157 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12134.827 grad(E)=2.422 E(BOND)=409.442 E(ANGL)=311.110 | | E(DIHE)=613.838 E(IMPR)=66.640 E(VDW )=531.628 E(ELEC)=-14142.569 | | E(HARM)=74.159 E(CDIH)=0.804 E(NOE )=0.121 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0004 ----------------------- | Etotal =-12147.232 grad(E)=3.709 E(BOND)=426.213 E(ANGL)=314.541 | | E(DIHE)=612.491 E(IMPR)=66.986 E(VDW )=539.203 E(ELEC)=-14200.536 | | E(HARM)=92.753 E(CDIH)=1.022 E(NOE )=0.095 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12191.207 grad(E)=3.896 E(BOND)=434.019 E(ANGL)=326.131 | | E(DIHE)=610.273 E(IMPR)=67.045 E(VDW )=563.105 E(ELEC)=-14335.217 | | E(HARM)=142.701 E(CDIH)=0.651 E(NOE )=0.085 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-12195.764 grad(E)=2.895 E(BOND)=421.664 E(ANGL)=320.979 | | E(DIHE)=610.686 E(IMPR)=66.890 E(VDW )=556.731 E(ELEC)=-14303.263 | | E(HARM)=129.784 E(CDIH)=0.679 E(NOE )=0.087 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0004 ----------------------- | Etotal =-12232.360 grad(E)=2.111 E(BOND)=408.365 E(ANGL)=320.317 | | E(DIHE)=609.754 E(IMPR)=66.055 E(VDW )=568.444 E(ELEC)=-14358.773 | | E(HARM)=153.095 E(CDIH)=0.292 E(NOE )=0.092 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-12234.529 grad(E)=2.609 E(BOND)=411.256 E(ANGL)=321.321 | | E(DIHE)=609.494 E(IMPR)=65.870 E(VDW )=572.398 E(ELEC)=-14376.147 | | E(HARM)=160.848 E(CDIH)=0.324 E(NOE )=0.107 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-12260.833 grad(E)=2.778 E(BOND)=408.305 E(ANGL)=314.253 | | E(DIHE)=608.399 E(IMPR)=64.915 E(VDW )=582.737 E(ELEC)=-14426.511 | | E(HARM)=186.790 E(CDIH)=0.099 E(NOE )=0.180 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-12261.556 grad(E)=2.359 E(BOND)=405.293 E(ANGL)=314.562 | | E(DIHE)=608.539 E(IMPR)=65.018 E(VDW )=581.179 E(ELEC)=-14419.385 | | E(HARM)=182.969 E(CDIH)=0.103 E(NOE )=0.165 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-12289.195 grad(E)=1.858 E(BOND)=401.966 E(ANGL)=309.934 | | E(DIHE)=607.848 E(IMPR)=64.578 E(VDW )=585.499 E(ELEC)=-14460.498 | | E(HARM)=201.098 E(CDIH)=0.161 E(NOE )=0.220 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-12291.084 grad(E)=2.352 E(BOND)=406.028 E(ANGL)=309.959 | | E(DIHE)=607.667 E(IMPR)=64.500 E(VDW )=587.205 E(ELEC)=-14474.503 | | E(HARM)=207.581 E(CDIH)=0.234 E(NOE )=0.245 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-12315.231 grad(E)=2.706 E(BOND)=408.252 E(ANGL)=307.778 | | E(DIHE)=606.855 E(IMPR)=64.802 E(VDW )=594.835 E(ELEC)=-14530.915 | | E(HARM)=232.536 E(CDIH)=0.211 E(NOE )=0.415 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-12316.012 grad(E)=2.274 E(BOND)=404.789 E(ANGL)=307.226 | | E(DIHE)=606.951 E(IMPR)=64.714 E(VDW )=593.521 E(ELEC)=-14522.389 | | E(HARM)=228.604 E(CDIH)=0.191 E(NOE )=0.380 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-12339.565 grad(E)=2.086 E(BOND)=396.459 E(ANGL)=300.303 | | E(DIHE)=606.071 E(IMPR)=65.821 E(VDW )=602.777 E(ELEC)=-14560.049 | | E(HARM)=248.433 E(CDIH)=0.116 E(NOE )=0.504 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12339.567 grad(E)=2.102 E(BOND)=396.522 E(ANGL)=300.287 | | E(DIHE)=606.065 E(IMPR)=65.832 E(VDW )=602.858 E(ELEC)=-14560.347 | | E(HARM)=248.596 E(CDIH)=0.115 E(NOE )=0.505 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12358.628 grad(E)=1.941 E(BOND)=394.659 E(ANGL)=296.990 | | E(DIHE)=605.433 E(IMPR)=67.245 E(VDW )=611.738 E(ELEC)=-14600.462 | | E(HARM)=265.184 E(CDIH)=0.081 E(NOE )=0.505 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12358.674 grad(E)=1.849 E(BOND)=394.027 E(ANGL)=296.996 | | E(DIHE)=605.460 E(IMPR)=67.171 E(VDW )=611.284 E(ELEC)=-14598.567 | | E(HARM)=264.372 E(CDIH)=0.077 E(NOE )=0.505 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-12374.473 grad(E)=1.770 E(BOND)=405.217 E(ANGL)=290.523 | | E(DIHE)=604.898 E(IMPR)=67.801 E(VDW )=615.683 E(ELEC)=-14634.365 | | E(HARM)=275.161 E(CDIH)=0.196 E(NOE )=0.412 | ------------------------------------------------------------------------------- NBONDS: found 531512 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12374.556 grad(E)=1.900 E(BOND)=406.938 E(ANGL)=290.229 | | E(DIHE)=604.857 E(IMPR)=67.859 E(VDW )=616.063 E(ELEC)=-14637.169 | | E(HARM)=276.037 E(CDIH)=0.225 E(NOE )=0.406 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12390.870 grad(E)=1.778 E(BOND)=419.631 E(ANGL)=288.070 | | E(DIHE)=603.882 E(IMPR)=68.236 E(VDW )=618.410 E(ELEC)=-14676.442 | | E(HARM)=286.815 E(CDIH)=0.270 E(NOE )=0.258 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> do (refx=x) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refy=y) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refz=z) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (mass = 100) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (fbeta = 0) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (fbeta = 20. {1/ps} ) (all) SELRPN: 5391 atoms have been selected out of 5391 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 = $kharm) (not name h* ) SELRPN: 2121 atoms have been selected out of 5391 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39044 0.21517 -20.44534 velocity [A/ps] : -0.01418 0.01209 -0.01692 ang. mom. [amu A/ps] : -72475.99115 70724.99579 41394.18297 kin. ener. [Kcal/mol] : 0.40825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39044 0.21517 -20.44534 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)=-11087.859 E(kin)=1589.826 temperature=98.935 | | Etotal =-12677.685 grad(E)=1.867 E(BOND)=419.631 E(ANGL)=288.070 | | E(DIHE)=603.882 E(IMPR)=68.236 E(VDW )=618.410 E(ELEC)=-14676.442 | | E(HARM)=0.000 E(CDIH)=0.270 E(NOE )=0.258 | ------------------------------------------------------------------------------- NBONDS: found 532104 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-9924.955 E(kin)=1344.417 temperature=83.663 | | Etotal =-11269.373 grad(E)=13.499 E(BOND)=784.763 E(ANGL)=549.180 | | E(DIHE)=605.021 E(IMPR)=87.267 E(VDW )=660.422 E(ELEC)=-14470.141 | | E(HARM)=513.142 E(CDIH)=0.758 E(NOE )=0.216 | ------------------------------------------------------------------------------- NBONDS: found 532292 intra-atom interactions NBONDS: found 532505 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-9678.391 E(kin)=1536.335 temperature=95.606 | | Etotal =-11214.726 grad(E)=15.447 E(BOND)=748.340 E(ANGL)=685.804 | | E(DIHE)=605.775 E(IMPR)=103.864 E(VDW )=662.449 E(ELEC)=-14581.290 | | E(HARM)=558.508 E(CDIH)=1.198 E(NOE )=0.626 | ------------------------------------------------------------------------------- NBONDS: found 532371 intra-atom interactions NBONDS: found 532046 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-9845.997 E(kin)=1483.406 temperature=92.312 | | Etotal =-11329.404 grad(E)=15.757 E(BOND)=824.527 E(ANGL)=590.713 | | E(DIHE)=606.894 E(IMPR)=90.729 E(VDW )=726.211 E(ELEC)=-14645.822 | | E(HARM)=475.195 E(CDIH)=1.020 E(NOE )=1.132 | ------------------------------------------------------------------------------- NBONDS: found 531773 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-9876.862 E(kin)=1716.930 temperature=106.845 | | Etotal =-11593.792 grad(E)=12.611 E(BOND)=636.688 E(ANGL)=557.963 | | E(DIHE)=607.385 E(IMPR)=92.638 E(VDW )=625.391 E(ELEC)=-14594.203 | | E(HARM)=479.171 E(CDIH)=1.096 E(NOE )=0.079 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39009 0.21474 -20.44263 velocity [A/ps] : -0.01033 -0.01578 0.00013 ang. mom. [amu A/ps] : 76909.27459 196628.84892 118294.99444 kin. ener. [Kcal/mol] : 0.22926 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refy=y) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refz=z) (all) SELRPN: 5391 atoms have been selected out of 5391 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 = $kharm) (not name h* ) SELRPN: 2121 atoms have been selected out of 5391 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39009 0.21474 -20.44263 velocity [A/ps] : -0.00060 -0.02497 -0.00715 ang. mom. [amu A/ps] : -19428.74274 237586.95838 -50729.10801 kin. ener. [Kcal/mol] : 0.43472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39009 0.21474 -20.44263 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)=-8867.055 E(kin)=3205.908 temperature=199.504 | | Etotal =-12072.963 grad(E)=12.310 E(BOND)=636.688 E(ANGL)=557.963 | | E(DIHE)=607.385 E(IMPR)=92.638 E(VDW )=625.391 E(ELEC)=-14594.203 | | E(HARM)=0.000 E(CDIH)=1.096 E(NOE )=0.079 | ------------------------------------------------------------------------------- NBONDS: found 531783 intra-atom interactions NBONDS: found 532056 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-7109.994 E(kin)=2792.724 temperature=173.791 | | Etotal =-9902.718 grad(E)=20.947 E(BOND)=1265.619 E(ANGL)=875.144 | | E(DIHE)=608.139 E(IMPR)=109.150 E(VDW )=661.836 E(ELEC)=-14386.385 | | E(HARM)=962.276 E(CDIH)=1.170 E(NOE )=0.333 | ------------------------------------------------------------------------------- NBONDS: found 532489 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-6630.618 E(kin)=3030.741 temperature=188.603 | | Etotal =-9661.359 grad(E)=23.005 E(BOND)=1175.188 E(ANGL)=1074.887 | | E(DIHE)=613.851 E(IMPR)=119.000 E(VDW )=673.014 E(ELEC)=-14240.766 | | E(HARM)=919.960 E(CDIH)=2.760 E(NOE )=0.748 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.47 A apart NBONDS: found 532621 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 532431 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-6712.590 E(kin)=2995.877 temperature=186.433 | | Etotal =-9708.467 grad(E)=23.331 E(BOND)=1328.593 E(ANGL)=993.604 | | E(DIHE)=621.404 E(IMPR)=102.313 E(VDW )=801.469 E(ELEC)=-14424.905 | | E(HARM)=866.933 E(CDIH)=1.637 E(NOE )=0.484 | ------------------------------------------------------------------------------- NBONDS: found 531981 intra-atom interactions NBONDS: found 531551 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-6755.723 E(kin)=3558.446 temperature=221.442 | | Etotal =-10314.169 grad(E)=19.212 E(BOND)=917.633 E(ANGL)=832.346 | | E(DIHE)=624.644 E(IMPR)=105.614 E(VDW )=693.100 E(ELEC)=-14270.210 | | E(HARM)=779.493 E(CDIH)=2.897 E(NOE )=0.313 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39021 0.21545 -20.44108 velocity [A/ps] : 0.02296 -0.00011 -0.04191 ang. mom. [amu A/ps] :-120677.00517-186027.16168 13047.67598 kin. ener. [Kcal/mol] : 1.47124 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refy=y) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refz=z) (all) SELRPN: 5391 atoms have been selected out of 5391 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 = $kharm) (not name h* ) SELRPN: 2121 atoms have been selected out of 5391 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39021 0.21545 -20.44108 velocity [A/ps] : -0.04692 0.02939 0.05236 ang. mom. [amu A/ps] : 38650.00663 40019.20868 321232.09032 kin. ener. [Kcal/mol] : 3.74090 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39021 0.21545 -20.44108 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)=-6235.890 E(kin)=4857.772 temperature=302.299 | | Etotal =-11093.662 grad(E)=18.834 E(BOND)=917.633 E(ANGL)=832.346 | | E(DIHE)=624.644 E(IMPR)=105.614 E(VDW )=693.100 E(ELEC)=-14270.210 | | E(HARM)=0.000 E(CDIH)=2.897 E(NOE )=0.313 | ------------------------------------------------------------------------------- NBONDS: found 531692 intra-atom interactions ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-4028.810 E(kin)=4336.517 temperature=269.861 | | Etotal =-8365.328 grad(E)=26.752 E(BOND)=1661.916 E(ANGL)=1214.016 | | E(DIHE)=627.318 E(IMPR)=119.040 E(VDW )=675.534 E(ELEC)=-14012.878 | | E(HARM)=1345.371 E(CDIH)=2.988 E(NOE )=1.366 | ------------------------------------------------------------------------------- NBONDS: found 531990 intra-atom interactions NBONDS: found 532676 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-3420.217 E(kin)=4632.529 temperature=288.282 | | Etotal =-8052.746 grad(E)=28.620 E(BOND)=1627.420 E(ANGL)=1421.063 | | E(DIHE)=626.709 E(IMPR)=138.470 E(VDW )=699.773 E(ELEC)=-13847.603 | | E(HARM)=1277.621 E(CDIH)=1.279 E(NOE )=2.522 | ------------------------------------------------------------------------------- NBONDS: found 533146 intra-atom interactions NBONDS: found 532873 intra-atom interactions ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-3454.117 E(kin)=4586.566 temperature=285.422 | | Etotal =-8040.683 grad(E)=29.723 E(BOND)=1829.266 E(ANGL)=1361.736 | | E(DIHE)=630.894 E(IMPR)=125.980 E(VDW )=778.969 E(ELEC)=-14032.473 | | E(HARM)=1263.790 E(CDIH)=0.847 E(NOE )=0.308 | ------------------------------------------------------------------------------- NBONDS: found 532216 intra-atom interactions NBONDS: found 532172 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-3519.816 E(kin)=5238.827 temperature=326.012 | | Etotal =-8758.643 grad(E)=25.634 E(BOND)=1339.129 E(ANGL)=1192.677 | | E(DIHE)=635.233 E(IMPR)=128.231 E(VDW )=733.895 E(ELEC)=-13906.690 | | E(HARM)=1113.886 E(CDIH)=1.641 E(NOE )=3.355 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39169 0.21763 -20.44109 velocity [A/ps] : -0.01130 -0.01669 -0.00405 ang. mom. [amu A/ps] : 140595.18956-179414.60007-130825.32202 kin. ener. [Kcal/mol] : 0.27232 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refy=y) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refz=z) (all) SELRPN: 5391 atoms have been selected out of 5391 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 = $kharm) (not name h* ) SELRPN: 2121 atoms have been selected out of 5391 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39169 0.21763 -20.44109 velocity [A/ps] : 0.01113 -0.02343 -0.03146 ang. mom. [amu A/ps] : 253398.97889 180606.63034 11595.16327 kin. ener. [Kcal/mol] : 1.07102 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39169 0.21763 -20.44109 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)=-3597.271 E(kin)=6275.258 temperature=390.509 | | Etotal =-9872.529 grad(E)=25.213 E(BOND)=1339.129 E(ANGL)=1192.677 | | E(DIHE)=635.233 E(IMPR)=128.231 E(VDW )=733.895 E(ELEC)=-13906.690 | | E(HARM)=0.000 E(CDIH)=1.641 E(NOE )=3.355 | ------------------------------------------------------------------------------- NBONDS: found 532347 intra-atom interactions %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.48 A apart NBONDS: found 532721 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=-923.820 E(kin)=5804.694 temperature=361.226 | | Etotal =-6728.514 grad(E)=31.847 E(BOND)=2150.952 E(ANGL)=1570.185 | | E(DIHE)=641.826 E(IMPR)=135.647 E(VDW )=662.288 E(ELEC)=-13686.104 | | E(HARM)=1793.357 E(CDIH)=1.965 E(NOE )=1.371 | ------------------------------------------------------------------------------- %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.42 A apart NBONDS: found 533177 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.47 A apart NBONDS: found 533431 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=-180.611 E(kin)=6294.134 temperature=391.684 | | Etotal =-6474.745 grad(E)=32.615 E(BOND)=2095.832 E(ANGL)=1817.485 | | E(DIHE)=633.299 E(IMPR)=159.121 E(VDW )=726.377 E(ELEC)=-13536.506 | | E(HARM)=1623.574 E(CDIH)=2.174 E(NOE )=3.900 | ------------------------------------------------------------------------------- %atoms "WAT1-126 -TIP3-H1 " and "WAT1-141 -TIP3-H2 " only 1.47 A apart NBONDS: found 533121 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-126 -TIP3-H1 " and "WAT1-141 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-821 -TIP3-H2 " and "WAT1-822 -TIP3-H1 " only 1.48 A apart NBONDS: found 532535 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=-205.268 E(kin)=6329.411 temperature=393.879 | | Etotal =-6534.679 grad(E)=33.383 E(BOND)=2244.773 E(ANGL)=1752.313 | | E(DIHE)=634.246 E(IMPR)=140.324 E(VDW )=787.666 E(ELEC)=-13714.780 | | E(HARM)=1617.905 E(CDIH)=2.485 E(NOE )=0.389 | ------------------------------------------------------------------------------- NBONDS: found 531858 intra-atom interactions NBONDS: found 531588 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=-195.976 E(kin)=6894.683 temperature=429.056 | | Etotal =-7090.658 grad(E)=31.012 E(BOND)=1719.806 E(ANGL)=1615.123 | | E(DIHE)=640.635 E(IMPR)=138.386 E(VDW )=710.126 E(ELEC)=-13390.765 | | E(HARM)=1462.097 E(CDIH)=7.915 E(NOE )=6.019 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.38956 0.21652 -20.43879 velocity [A/ps] : 0.02722 -0.01851 0.05487 ang. mom. [amu A/ps] : 20705.19138 20037.65330 -22987.79381 kin. ener. [Kcal/mol] : 2.63807 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refy=y) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refz=z) (all) SELRPN: 5391 atoms have been selected out of 5391 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 = $kharm) (not name h* ) SELRPN: 2121 atoms have been selected out of 5391 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.38956 0.21652 -20.43879 velocity [A/ps] : 0.03314 -0.01688 -0.03415 ang. mom. [amu A/ps] :-239821.29420-106235.71844 65298.18071 kin. ener. [Kcal/mol] : 1.64289 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.38956 0.21652 -20.43879 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)=-507.658 E(kin)=8045.098 temperature=500.646 | | Etotal =-8552.755 grad(E)=30.497 E(BOND)=1719.806 E(ANGL)=1615.123 | | E(DIHE)=640.635 E(IMPR)=138.386 E(VDW )=710.126 E(ELEC)=-13390.765 | | E(HARM)=0.000 E(CDIH)=7.915 E(NOE )=6.019 | ------------------------------------------------------------------------------- %atoms "WAT1-679 -TIP3-H2 " and "WAT1-684 -TIP3-OH2 " only 1.46 A apart %atoms "WAT1-1133-TIP3-H1 " and "WAT1-1153-TIP3-H2 " only 1.37 A apart NBONDS: found 531382 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.49 A apart %atoms "WAT1-463 -TIP3-H1 " and "WAT1-486 -TIP3-H2 " only 1.44 A apart %atoms "WAT1-1133-TIP3-H1 " and "WAT1-1153-TIP3-H2 " only 1.49 A apart NBONDS: found 531443 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.15000 ps ------------------------ | E(kin)+E(total)=2332.317 E(kin)=7331.658 temperature=456.249 | | Etotal =-4999.341 grad(E)=36.477 E(BOND)=2621.121 E(ANGL)=1978.195 | | E(DIHE)=643.910 E(IMPR)=158.771 E(VDW )=696.852 E(ELEC)=-13272.998 | | E(HARM)=2165.491 E(CDIH)=5.483 E(NOE )=3.834 | ------------------------------------------------------------------------------- %atoms "WAT1-283 -TIP3-H2 " and "WAT1-289 -TIP3-H1 " only 1.42 A apart NBONDS: found 532082 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 532506 intra-atom interactions ----------------------- step= 100 at 0.30000 ps ------------------------ | E(kin)+E(total)=3212.614 E(kin)=7828.363 temperature=487.159 | | Etotal =-4615.750 grad(E)=37.958 E(BOND)=2682.600 E(ANGL)=2255.134 | | E(DIHE)=636.745 E(IMPR)=176.458 E(VDW )=614.795 E(ELEC)=-12998.202 | | E(HARM)=2005.290 E(CDIH)=2.710 E(NOE )=8.720 | ------------------------------------------------------------------------------- NBONDS: found 532769 intra-atom interactions NBONDS: found 532698 intra-atom interactions %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.47 A apart NBONDS: found 532381 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 150 at 0.45000 ps ------------------------ | E(kin)+E(total)=3205.774 E(kin)=7876.037 temperature=490.126 | | Etotal =-4670.263 grad(E)=38.965 E(BOND)=2748.829 E(ANGL)=2108.240 | | E(DIHE)=641.504 E(IMPR)=150.802 E(VDW )=734.998 E(ELEC)=-13021.389 | | E(HARM)=1958.764 E(CDIH)=5.067 E(NOE )=2.921 | ------------------------------------------------------------------------------- %atoms " -44 -ARG -HE " and " -44 -ARG -HH21" only 1.47 A apart NBONDS: found 531970 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 531250 intra-atom interactions -------------------- final step= 200 at 0.60000 ps --------------------- | E(kin)+E(total)=3058.213 E(kin)=8416.794 temperature=523.777 | | Etotal =-5358.581 grad(E)=36.548 E(BOND)=2300.404 E(ANGL)=1976.132 | | E(DIHE)=644.223 E(IMPR)=163.210 E(VDW )=775.169 E(ELEC)=-13013.649 | | E(HARM)=1782.207 E(CDIH)=8.579 E(NOE )=5.144 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.02851 -0.01705 0.01087 ang. mom. [amu A/ps] : -76860.92205-123703.96405 141895.65191 kin. ener. [Kcal/mol] : 0.78715 CNSsolve> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) CNSsolve> do (refx=x) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refy=y) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (refz=z) (all) SELRPN: 5391 atoms have been selected out of 5391 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, $kharm - 4)) CNSsolve> do (refx=x) (all) CNSsolve> do (refy=y) (all) CNSsolve> do (refz=z) (all) CNSsolve> end loop heat CNSsolve> CNSsolve> {* -- refinement at high T: -- *} CNSsolve> igroup IGROup> interaction (all) (all) weights * 1 dihed 2 end SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 IGROup> end CNSsolve> CNSsolve> do (harm = 0) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.02692 0.01164 0.03067 ang. mom. [amu A/ps] :-411107.43831-475884.04161 215266.12669 kin. ener. [Kcal/mol] : 1.16003 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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 9213 exclusions and 4748 interactions(1-4) NBONDS: found 531076 intra-atom interactions -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1475.651 E(kin)=7972.217 temperature=496.111 | | Etotal =-6496.566 grad(E)=35.993 E(BOND)=2300.404 E(ANGL)=1976.132 | | E(DIHE)=1288.445 E(IMPR)=163.210 E(VDW )=775.169 E(ELEC)=-13013.649 | | E(HARM)=0.000 E(CDIH)=8.579 E(NOE )=5.144 | ------------------------------------------------------------------------------- NBONDS: found 531382 intra-atom interactions %atoms "WAT1-713 -TIP3-H1 " and "WAT1-922 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-845 -TIP3-OH2 " and "WAT1-925 -TIP3-H1 " only 1.50 A apart NBONDS: found 531861 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.34 A apart %atoms "WAT1-798 -TIP3-H1 " and "WAT1-816 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-936 -TIP3-H2 " and "WAT1-1171-TIP3-H1 " only 1.50 A apart NBONDS: found 532295 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1917.774 E(kin)=8045.304 temperature=500.659 | | Etotal =-6127.530 grad(E)=36.877 E(BOND)=2425.040 E(ANGL)=2188.584 | | E(DIHE)=1225.629 E(IMPR)=146.499 E(VDW )=686.056 E(ELEC)=-12809.279 | | E(HARM)=0.000 E(CDIH)=3.574 E(NOE )=6.367 | ------------------------------------------------------------------------------- %atoms " -18 -ASP -HB2 " and "WAT1-382 -TIP3-H2 " only 1.50 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.22 A apart %atoms "WAT1-936 -TIP3-H2 " and "WAT1-1171-TIP3-H1 " only 1.43 A apart NBONDS: found 533013 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -18 -ASP -HB2 " and "WAT1-382 -TIP3-H2 " only 1.48 A apart %atoms " -63 -GLU -OE1 " and "WAT1-969 -TIP3-H2 " only 1.41 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.21 A apart NBONDS: found 533564 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -18 -ASP -HB2 " and "WAT1-382 -TIP3-H2 " only 1.43 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.23 A apart %atoms "WAT1-462 -TIP3-H2 " and "WAT1-463 -TIP3-H1 " only 1.43 A apart NBONDS: found 534088 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 100 at 0.40000 ps ------------------------ | E(kin)+E(total)=1759.063 E(kin)=8060.625 temperature=501.613 | | Etotal =-6301.562 grad(E)=35.044 E(BOND)=2426.633 E(ANGL)=2049.740 | | E(DIHE)=1201.836 E(IMPR)=169.992 E(VDW )=471.559 E(ELEC)=-12651.477 | | E(HARM)=0.000 E(CDIH)=5.956 E(NOE )=24.199 | ------------------------------------------------------------------------------- %atoms " -18 -ASP -HB2 " and "WAT1-382 -TIP3-H2 " only 1.36 A apart %atoms " -75 -GLU -HG2 " and "WAT1-620 -TIP3-H2 " only 1.45 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.25 A apart NBONDS: found 534586 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -18 -ASP -HB2 " and "WAT1-382 -TIP3-H2 " only 1.41 A apart %atoms " -46 -ASP -OD2 " and "WAT1-133 -TIP3-H2 " only 1.46 A apart %atoms " -57 -ALA -HA " and "WAT1-437 -TIP3-H2 " only 1.46 A apart %atoms " -75 -GLU -HG2 " and "WAT1-620 -TIP3-H2 " only 1.47 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.24 A apart NBONDS: found 535146 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.40 A apart NBONDS: found 535833 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 536659 intra-atom interactions ----------------------- step= 150 at 0.60000 ps ------------------------ | E(kin)+E(total)=1639.692 E(kin)=8169.542 temperature=508.391 | | Etotal =-6529.851 grad(E)=36.676 E(BOND)=2221.879 E(ANGL)=2181.813 | | E(DIHE)=1198.804 E(IMPR)=184.140 E(VDW )=418.712 E(ELEC)=-12766.555 | | E(HARM)=0.000 E(CDIH)=7.226 E(NOE )=24.132 | ------------------------------------------------------------------------------- %atoms " -46 -ASP -OD1 " and "WAT1-145 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-94 -TIP3-H2 " and "WAT1-130 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-120 -TIP3-H1 " and "WAT1-134 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-304 -TIP3-H1 " and "WAT1-313 -TIP3-H1 " only 1.28 A apart NBONDS: found 537640 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -42 -TRP -HZ2 " and " -81 -GLN -HB2 " only 1.46 A apart %atoms "WAT1-304 -TIP3-H1 " and "WAT1-313 -TIP3-H1 " only 1.26 A apart NBONDS: found 538741 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -42 -TRP -HZ2 " and " -81 -GLN -HB2 " only 1.46 A apart %atoms " -78 -ASN -OD1 " and "WAT1-601 -TIP3-H1 " only 1.47 A apart %atoms " -106 -GLY -O " and "WAT1-417 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-567 -TIP3-H2 " and "WAT1-568 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-577 -TIP3-H1 " and "WAT1-592 -TIP3-H2 " only 1.44 A apart NBONDS: found 539584 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -91 -SER -HB2 " and " -94 -GLU -HG1 " only 1.49 A apart %atoms "WAT1-577 -TIP3-H1 " and "WAT1-592 -TIP3-H2 " only 1.48 A apart NBONDS: found 540508 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 200 at 0.80000 ps ------------------------ | E(kin)+E(total)=1627.544 E(kin)=8008.375 temperature=498.361 | | Etotal =-6380.831 grad(E)=36.068 E(BOND)=2390.373 E(ANGL)=2167.238 | | E(DIHE)=1219.606 E(IMPR)=228.879 E(VDW )=478.786 E(ELEC)=-12894.396 | | E(HARM)=0.000 E(CDIH)=10.870 E(NOE )=17.813 | ------------------------------------------------------------------------------- %atoms " -91 -SER -HB2 " and " -94 -GLU -HG1 " only 1.29 A apart %atoms "WAT1-143 -TIP3-OH2 " and "WAT1-148 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-704 -TIP3-H2 " and "WAT1-849 -TIP3-H1 " only 1.44 A apart NBONDS: found 541589 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -91 -SER -HB2 " and " -94 -GLU -HG1 " only 1.30 A apart %atoms " -108 -ASN -OD1 " and "WAT1-350 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-413 -TIP3-H1 " and "WAT1-915 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-463 -TIP3-H2 " and "WAT1-486 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-704 -TIP3-H2 " and "WAT1-849 -TIP3-H1 " only 1.47 A apart NBONDS: found 542631 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -91 -SER -HB2 " and " -94 -GLU -HG1 " only 1.41 A apart NBONDS: found 543845 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -101 -GLU -OE1 " and "WAT1-1100-TIP3-H2 " only 1.44 A apart %atoms "WAT1-409 -TIP3-H1 " and "WAT1-811 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-464 -TIP3-OH2 " and "WAT1-465 -TIP3-H1 " only 1.49 A apart NBONDS: found 545139 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 250 at 1.00000 ps ------------------------ | E(kin)+E(total)=1398.294 E(kin)=7928.544 temperature=493.393 | | Etotal =-6530.250 grad(E)=36.251 E(BOND)=2512.444 E(ANGL)=2176.604 | | E(DIHE)=1184.098 E(IMPR)=189.373 E(VDW )=582.770 E(ELEC)=-13198.149 | | E(HARM)=0.000 E(CDIH)=5.388 E(NOE )=17.222 | ------------------------------------------------------------------------------- %atoms "WAT1-409 -TIP3-H1 " and "WAT1-811 -TIP3-H2 " only 1.44 A apart NBONDS: found 546737 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms "WAT1-470 -TIP3-OH2 " and "WAT1-497 -TIP3-H2 " only 1.49 A apart NBONDS: found 548240 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -18 -ASP -O " and "WAT1-119 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-771 -TIP3-H1 " and "WAT1-773 -TIP3-OH2 " only 1.49 A apart NBONDS: found 550118 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 300 at 1.20000 ps ------------------------ | E(kin)+E(total)=1344.308 E(kin)=8054.281 temperature=501.218 | | Etotal =-6709.973 grad(E)=36.028 E(BOND)=2428.923 E(ANGL)=2162.377 | | E(DIHE)=1214.356 E(IMPR)=215.148 E(VDW )=535.225 E(ELEC)=-13287.722 | | E(HARM)=0.000 E(CDIH)=4.428 E(NOE )=17.291 | ------------------------------------------------------------------------------- %atoms "WAT1-46 -TIP3-OH2 " and "WAT1-50 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-67 -TIP3-H2 " and "WAT1-68 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-134 -TIP3-H1 " and "WAT1-152 -TIP3-H2 " only 1.46 A apart NBONDS: found 551996 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -87 -ASN -OD1 " and "WAT1-212 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-374 -TIP3-H2 " and "WAT1-400 -TIP3-H2 " only 1.49 A apart NBONDS: found 553617 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -64 -ALA -HB2 " and "WAT1-998 -TIP3-H1 " only 1.44 A apart NBONDS: found 555030 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 350 at 1.40000 ps ------------------------ | E(kin)+E(total)=1297.872 E(kin)=8016.495 temperature=498.867 | | Etotal =-6718.624 grad(E)=35.914 E(BOND)=2418.009 E(ANGL)=2111.703 | | E(DIHE)=1197.493 E(IMPR)=212.906 E(VDW )=556.244 E(ELEC)=-13239.524 | | E(HARM)=0.000 E(CDIH)=6.268 E(NOE )=18.276 | ------------------------------------------------------------------------------- %atoms " -5 -THR -OG1 " and "WAT1-946 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-508 -TIP3-H1 " and "WAT1-549 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-1038-TIP3-H2 " and "WAT1-1040-TIP3-OH2 " only 1.48 A apart NBONDS: found 556861 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -56 -GLU -OE1 " and "WAT1-451 -TIP3-H2 " only 1.41 A apart %atoms " -64 -ALA -HB2 " and "WAT1-998 -TIP3-H1 " only 1.47 A apart NBONDS: found 558630 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -61 -ILE -O " and "WAT1-962 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-424 -TIP3-H1 " and "WAT1-458 -TIP3-H2 " only 1.46 A apart NBONDS: found 560745 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 400 at 1.60000 ps ------------------------ | E(kin)+E(total)=1139.607 E(kin)=7920.252 temperature=492.877 | | Etotal =-6780.645 grad(E)=35.903 E(BOND)=2390.711 E(ANGL)=2173.400 | | E(DIHE)=1205.956 E(IMPR)=202.564 E(VDW )=472.143 E(ELEC)=-13261.362 | | E(HARM)=0.000 E(CDIH)=18.439 E(NOE )=17.505 | ------------------------------------------------------------------------------- %atoms " -54 -GLU -OE1 " and "WAT1-304 -TIP3-H1 " only 1.50 A apart %atoms "WAT1-289 -TIP3-H2 " and "WAT1-687 -TIP3-H2 " only 1.42 A apart %atoms "WAT1-667 -TIP3-H2 " and "WAT1-686 -TIP3-H1 " only 1.49 A apart NBONDS: found 562743 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -61 -ILE -O " and "WAT1-962 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-309 -TIP3-H1 " and "WAT1-330 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-521 -TIP3-OH2 " and "WAT1-530 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-558 -TIP3-H1 " and "WAT1-578 -TIP3-H2 " only 1.45 A apart %atoms "WAT1-667 -TIP3-H2 " and "WAT1-686 -TIP3-H1 " only 1.46 A apart NBONDS: found 564794 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms "WAT1-91 -TIP3-H2 " and "WAT1-148 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-558 -TIP3-H1 " and "WAT1-578 -TIP3-H2 " only 1.47 A apart NBONDS: found 566793 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 450 at 1.80000 ps ------------------------ | E(kin)+E(total)=1158.309 E(kin)=8048.859 temperature=500.880 | | Etotal =-6890.549 grad(E)=35.654 E(BOND)=2320.126 E(ANGL)=2083.827 | | E(DIHE)=1203.650 E(IMPR)=206.139 E(VDW )=513.683 E(ELEC)=-13237.989 | | E(HARM)=0.000 E(CDIH)=4.382 E(NOE )=15.633 | ------------------------------------------------------------------------------- %atoms " -37 -THR -HA " and "WAT1-312 -TIP3-H1 " only 1.47 A apart %atoms "WAT1-79 -TIP3-H1 " and "WAT1-105 -TIP3-OH2 " only 1.49 A apart %atoms "WAT1-298 -TIP3-H2 " and "WAT1-317 -TIP3-OH2 " only 1.50 A apart NBONDS: found 568682 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -37 -THR -HA " and "WAT1-312 -TIP3-H1 " only 1.49 A apart %atoms " -63 -GLU -OE2 " and "WAT1-496 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-564 -TIP3-H2 " and "WAT1-605 -TIP3-OH2 " only 1.47 A apart NBONDS: found 570441 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -2 -ALA -HB2 " and "WAT1-776 -TIP3-H2 " only 1.41 A apart %atoms " -20 -ASN -HD22" and "WAT1-79 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-282 -TIP3-H2 " and "WAT1-320 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-662 -TIP3-H1 " and "WAT1-763 -TIP3-OH2 " only 1.45 A apart %atoms "WAT1-737 -TIP3-H1 " and "WAT1-743 -TIP3-OH2 " only 1.50 A apart NBONDS: found 572382 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 500 at 2.00000 ps ------------------------ | E(kin)+E(total)=1156.202 E(kin)=8074.365 temperature=502.468 | | Etotal =-6918.163 grad(E)=35.458 E(BOND)=2295.650 E(ANGL)=2151.584 | | E(DIHE)=1184.824 E(IMPR)=211.461 E(VDW )=347.675 E(ELEC)=-13130.044 | | E(HARM)=0.000 E(CDIH)=2.646 E(NOE )=18.042 | ------------------------------------------------------------------------------- %atoms " -2 -ALA -HB2 " and "WAT1-776 -TIP3-H2 " only 1.30 A apart %atoms " -20 -ASN -HD22" and "WAT1-79 -TIP3-H2 " only 1.50 A apart %atoms " -79 -PHE -HZ " and " -90 -ILE -HD11" only 1.43 A apart NBONDS: found 574144 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -2 -ALA -HB2 " and "WAT1-776 -TIP3-H2 " only 1.46 A apart %atoms " -56 -GLU -HG1 " and "WAT1-457 -TIP3-H2 " only 1.35 A apart %atoms "WAT1-275 -TIP3-OH2 " and "WAT1-318 -TIP3-H1 " only 1.50 A apart NBONDS: found 576079 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -30 -GLY -O " and "WAT1-918 -TIP3-H1 " only 1.44 A apart %atoms " -56 -GLU -HG1 " and "WAT1-457 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-1035-TIP3-H1 " and "WAT1-1095-TIP3-H2 " only 1.49 A apart %atoms "WAT1-1126-TIP3-H1 " and "WAT1-1138-TIP3-OH2 " only 1.46 A apart NBONDS: found 577724 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -49 -GLN -OE1 " and "WAT1-458 -TIP3-H2 " only 1.46 A apart %atoms " -56 -GLU -HG1 " and "WAT1-457 -TIP3-H2 " only 1.49 A apart %atoms " -79 -PHE -HD2 " and "WAT1-579 -TIP3-H1 " only 1.48 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.47 A apart NBONDS: found 579159 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 550 at 2.20000 ps ------------------------ | E(kin)+E(total)=1046.988 E(kin)=7963.561 temperature=495.572 | | Etotal =-6916.573 grad(E)=36.037 E(BOND)=2408.294 E(ANGL)=2179.012 | | E(DIHE)=1201.864 E(IMPR)=222.956 E(VDW )=378.886 E(ELEC)=-13331.331 | | E(HARM)=0.000 E(CDIH)=7.029 E(NOE )=16.715 | ------------------------------------------------------------------------------- %atoms " -31 -LYS -O " and "WAT1-660 -TIP3-H1 " only 1.47 A apart %atoms " -79 -PHE -HD2 " and "WAT1-579 -TIP3-H1 " only 1.38 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.46 A apart NBONDS: found 580881 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -79 -PHE -HD2 " and "WAT1-579 -TIP3-H1 " only 1.34 A apart NBONDS: found 582749 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -79 -PHE -HD2 " and "WAT1-579 -TIP3-H1 " only 1.24 A apart %atoms " -84 -LYS -HB1 " and " -84 -LYS -HZ1 " only 1.45 A apart %atoms "WAT1-48 -TIP3-H1 " and "WAT1-62 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-1097-TIP3-H2 " and "WAT1-1101-TIP3-H1 " only 1.44 A apart NBONDS: found 584490 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 600 at 2.40000 ps ------------------------ | E(kin)+E(total)=968.267 E(kin)=8149.582 temperature=507.148 | | Etotal =-7181.314 grad(E)=34.879 E(BOND)=2243.745 E(ANGL)=1992.126 | | E(DIHE)=1192.281 E(IMPR)=211.314 E(VDW )=370.183 E(ELEC)=-13208.297 | | E(HARM)=0.000 E(CDIH)=7.543 E(NOE )=9.791 | ------------------------------------------------------------------------------- %atoms " -67 -ILE -HG22" and "WAT1-642 -TIP3-H1 " only 1.44 A apart %atoms " -79 -PHE -HD2 " and "WAT1-579 -TIP3-H1 " only 1.22 A apart %atoms "WAT1-877 -TIP3-H2 " and "WAT1-896 -TIP3-H1 " only 1.44 A apart %atoms "WAT1-1097-TIP3-H2 " and "WAT1-1101-TIP3-H1 " only 1.48 A apart NBONDS: found 586266 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -54 -GLU -HB1 " and " -58 -LYS -HE2 " only 1.49 A apart %atoms " -65 -ASP -OD2 " and "WAT1-959 -TIP3-H1 " only 1.47 A apart %atoms " -70 -LEU -HD12" and "WAT1-447 -TIP3-H1 " only 1.50 A apart %atoms " -79 -PHE -HD2 " and "WAT1-579 -TIP3-H1 " only 1.22 A apart %atoms "WAT1-1118-TIP3-H2 " and "WAT1-1120-TIP3-OH2 " only 1.49 A apart NBONDS: found 588141 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -70 -LEU -HD12" and "WAT1-447 -TIP3-H1 " only 1.41 A apart %atoms " -79 -PHE -HD2 " and "WAT1-579 -TIP3-H1 " only 1.36 A apart %atoms "WAT1-53 -TIP3-OH2 " and "WAT1-62 -TIP3-H2 " only 1.47 A apart %atoms "WAT1-298 -TIP3-OH2 " and "WAT1-300 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-559 -TIP3-H1 " and "WAT1-567 -TIP3-H1 " only 1.47 A apart NBONDS: found 590128 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 650 at 2.60000 ps ------------------------ | E(kin)+E(total)=918.072 E(kin)=8001.748 temperature=497.949 | | Etotal =-7083.676 grad(E)=35.510 E(BOND)=2284.491 E(ANGL)=2076.683 | | E(DIHE)=1212.595 E(IMPR)=211.818 E(VDW )=574.342 E(ELEC)=-13463.664 | | E(HARM)=0.000 E(CDIH)=3.404 E(NOE )=16.655 | ------------------------------------------------------------------------------- %atoms "WAT1-906 -TIP3-H1 " and "WAT1-907 -TIP3-H1 " only 1.49 A apart NBONDS: found 592055 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -107 -SER -HB2 " and " -108 -ASN -HN " only 1.44 A apart %atoms "WAT1-300 -TIP3-H1 " and "WAT1-313 -TIP3-H2 " only 1.35 A apart %atoms "WAT1-792 -TIP3-H2 " and "WAT1-811 -TIP3-H2 " only 1.48 A apart NBONDS: found 594197 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -44 -ARG -HH22" and "WAT1-70 -TIP3-H1 " only 1.44 A apart %atoms " -107 -SER -HG " and "WAT1-345 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-524 -TIP3-H2 " and "WAT1-1012-TIP3-H1 " only 1.32 A apart NBONDS: found 596016 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 700 at 2.80000 ps ------------------------ | E(kin)+E(total)=833.068 E(kin)=8048.528 temperature=500.860 | | Etotal =-7215.460 grad(E)=35.205 E(BOND)=2338.906 E(ANGL)=2060.942 | | E(DIHE)=1212.909 E(IMPR)=210.451 E(VDW )=451.120 E(ELEC)=-13512.678 | | E(HARM)=0.000 E(CDIH)=3.106 E(NOE )=19.784 | ------------------------------------------------------------------------------- %atoms " -91 -SER -HB2 " and " -94 -GLU -HG1 " only 1.36 A apart %atoms "WAT1-524 -TIP3-H2 " and "WAT1-1012-TIP3-H1 " only 1.31 A apart %atoms "WAT1-931 -TIP3-H2 " and "WAT1-1168-TIP3-H2 " only 1.41 A apart %atoms "WAT1-1032-TIP3-H2 " and "WAT1-1055-TIP3-H2 " only 1.45 A apart NBONDS: found 597842 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -83 -LEU -HD21" and "WAT1-567 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-931 -TIP3-H2 " and "WAT1-1168-TIP3-H2 " only 1.39 A apart NBONDS: found 599796 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -56 -GLU -HB2 " and "WAT1-306 -TIP3-H1 " only 1.43 A apart %atoms "WAT1-525 -TIP3-H1 " and "WAT1-534 -TIP3-H1 " only 1.44 A apart NBONDS: found 602055 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -18 -ASP -OD2 " and "WAT1-399 -TIP3-H2 " only 1.50 A apart %atoms " -101 -GLU -HG2 " and "WAT1-916 -TIP3-H2 " only 1.40 A apart NBONDS: found 603906 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 750 at 3.00000 ps ------------------------ | E(kin)+E(total)=711.965 E(kin)=8070.202 temperature=502.209 | | Etotal =-7358.236 grad(E)=34.954 E(BOND)=2214.120 E(ANGL)=2179.560 | | E(DIHE)=1195.630 E(IMPR)=216.054 E(VDW )=408.970 E(ELEC)=-13596.259 | | E(HARM)=0.000 E(CDIH)=7.577 E(NOE )=16.111 | ------------------------------------------------------------------------------- NBONDS: found 605881 intra-atom interactions %atoms " -19 -GLN -HB1 " and "WAT1-52 -TIP3-H1 " only 1.47 A apart %atoms " -28 -ILE -HD11" and "WAT1-846 -TIP3-H1 " only 1.40 A apart %atoms "WAT1-161 -TIP3-H2 " and "WAT1-172 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-392 -TIP3-OH2 " and "WAT1-792 -TIP3-H1 " only 1.48 A apart NBONDS: found 608103 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -19 -GLN -HB1 " and "WAT1-52 -TIP3-H1 " only 1.43 A apart %atoms " -28 -ILE -HD11" and "WAT1-846 -TIP3-H1 " only 1.23 A apart %atoms " -48 -TRP -HZ3 " and "WAT1-483 -TIP3-H1 " only 1.33 A apart %atoms "WAT1-559 -TIP3-H2 " and "WAT1-567 -TIP3-H1 " only 1.46 A apart %atoms "WAT1-731 -TIP3-OH2 " and "WAT1-759 -TIP3-H2 " only 1.49 A apart NBONDS: found 609560 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 800 at 3.20000 ps ------------------------ | E(kin)+E(total)=676.292 E(kin)=8049.325 temperature=500.909 | | Etotal =-7373.033 grad(E)=35.064 E(BOND)=2244.934 E(ANGL)=2101.309 | | E(DIHE)=1168.583 E(IMPR)=212.834 E(VDW )=347.315 E(ELEC)=-13476.564 | | E(HARM)=0.000 E(CDIH)=3.099 E(NOE )=25.458 | ------------------------------------------------------------------------------- %atoms " -3 -ALA -O " and "WAT1-742 -TIP3-H2 " only 1.49 A apart %atoms " -8 -THR -O " and "WAT1-954 -TIP3-H1 " only 1.49 A apart %atoms " -19 -GLN -HB1 " and "WAT1-52 -TIP3-H1 " only 1.49 A apart %atoms " -28 -ILE -HD11" and "WAT1-846 -TIP3-H1 " only 1.19 A apart %atoms " -29 -VAL -HG13" and "WAT1-762 -TIP3-H2 " only 1.37 A apart %atoms " -63 -GLU -HG1 " and " -66 -ARG -HH21" only 1.45 A apart %atoms " -68 -ASN -OD1 " and "WAT1-1122-TIP3-H1 " only 1.39 A apart NBONDS: found 611376 intra-atom interactions NBONDS: found 7 nonbonded violations %atoms " -28 -ILE -HD11" and "WAT1-846 -TIP3-H1 " only 1.37 A apart %atoms " -29 -VAL -HG13" and "WAT1-762 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-306 -TIP3-H1 " and "WAT1-335 -TIP3-H1 " only 1.38 A apart %atoms "WAT1-570 -TIP3-OH2 " and "WAT1-1117-TIP3-H2 " only 1.49 A apart NBONDS: found 612948 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -10 -PHE -HE2 " and "WAT1-954 -TIP3-H2 " only 1.46 A apart %atoms " -29 -VAL -HG13" and "WAT1-762 -TIP3-H2 " only 1.47 A apart %atoms " -57 -ALA -O " and "WAT1-299 -TIP3-H2 " only 1.50 A apart %atoms " -71 -ASN -OD1 " and "WAT1-629 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-306 -TIP3-H1 " and "WAT1-335 -TIP3-H1 " only 1.43 A apart NBONDS: found 615032 intra-atom interactions NBONDS: found 5 nonbonded violations ----------------------- step= 850 at 3.40000 ps ------------------------ | E(kin)+E(total)=672.833 E(kin)=8044.564 temperature=500.613 | | Etotal =-7371.731 grad(E)=34.425 E(BOND)=2239.146 E(ANGL)=2022.452 | | E(DIHE)=1168.526 E(IMPR)=211.492 E(VDW )=410.064 E(ELEC)=-13440.193 | | E(HARM)=0.000 E(CDIH)=8.417 E(NOE )=8.365 | ------------------------------------------------------------------------------- %atoms " -2 -ALA -HB2 " and "WAT1-776 -TIP3-H2 " only 1.47 A apart %atoms " -75 -GLU -HB1 " and "WAT1-573 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-332 -TIP3-H2 " and "WAT1-460 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-670 -TIP3-OH2 " and "WAT1-692 -TIP3-H1 " only 1.46 A apart NBONDS: found 616487 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -2 -ALA -HB2 " and "WAT1-776 -TIP3-H2 " only 1.44 A apart %atoms " -19 -GLN -HB1 " and "WAT1-52 -TIP3-H2 " only 1.44 A apart %atoms " -75 -GLU -HB1 " and "WAT1-573 -TIP3-H2 " only 1.26 A apart %atoms " -110 -GLU -HG2 " and "WAT1-894 -TIP3-H2 " only 1.34 A apart %atoms "WAT1-81 -TIP3-H2 " and "WAT1-94 -TIP3-OH2 " only 1.48 A apart %atoms "WAT1-602 -TIP3-H1 " and "WAT1-611 -TIP3-H2 " only 1.40 A apart NBONDS: found 618315 intra-atom interactions NBONDS: found 6 nonbonded violations %atoms " -16 -TRP -HD1 " and "WAT1-382 -TIP3-H1 " only 1.38 A apart %atoms " -19 -GLN -HB1 " and "WAT1-52 -TIP3-H2 " only 1.49 A apart %atoms " -75 -GLU -HB1 " and "WAT1-573 -TIP3-H2 " only 1.32 A apart %atoms " -110 -GLU -HG2 " and "WAT1-894 -TIP3-H2 " only 1.14 A apart %atoms "WAT1-522 -TIP3-H2 " and "WAT1-533 -TIP3-H2 " only 1.48 A apart %atoms "WAT1-602 -TIP3-H1 " and "WAT1-611 -TIP3-H2 " only 1.38 A apart NBONDS: found 619829 intra-atom interactions NBONDS: found 6 nonbonded violations ----------------------- step= 900 at 3.60000 ps ------------------------ | E(kin)+E(total)=668.243 E(kin)=7985.958 temperature=496.966 | | Etotal =-7317.715 grad(E)=35.252 E(BOND)=2216.511 E(ANGL)=2058.029 | | E(DIHE)=1181.855 E(IMPR)=222.698 E(VDW )=490.480 E(ELEC)=-13511.890 | | E(HARM)=0.000 E(CDIH)=9.332 E(NOE )=15.269 | ------------------------------------------------------------------------------- %atoms " -16 -TRP -HD1 " and "WAT1-382 -TIP3-H1 " only 1.40 A apart %atoms " -48 -TRP -HE3 " and "WAT1-452 -TIP3-H1 " only 1.46 A apart %atoms " -68 -ASN -OD1 " and "WAT1-1122-TIP3-H1 " only 1.45 A apart %atoms " -110 -GLU -HG2 " and "WAT1-894 -TIP3-H2 " only 1.16 A apart NBONDS: found 621074 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -28 -ILE -HD12" and "WAT1-885 -TIP3-H1 " only 1.37 A apart %atoms " -75 -GLU -HB1 " and "WAT1-573 -TIP3-H2 " only 1.42 A apart %atoms " -110 -GLU -HG2 " and "WAT1-894 -TIP3-H2 " only 1.24 A apart NBONDS: found 622310 intra-atom interactions NBONDS: found 3 nonbonded violations %atoms " -28 -ILE -HD12" and "WAT1-885 -TIP3-H1 " only 1.33 A apart %atoms " -52 -LYS -HB2 " and "WAT1-447 -TIP3-H1 " only 1.45 A apart %atoms " -75 -GLU -HB1 " and "WAT1-573 -TIP3-H2 " only 1.47 A apart %atoms " -110 -GLU -HG2 " and "WAT1-894 -TIP3-H2 " only 1.27 A apart NBONDS: found 623684 intra-atom interactions NBONDS: found 4 nonbonded violations ----------------------- step= 950 at 3.80000 ps ------------------------ | E(kin)+E(total)=595.867 E(kin)=8097.501 temperature=503.908 | | Etotal =-7501.634 grad(E)=34.339 E(BOND)=2235.202 E(ANGL)=2071.387 | | E(DIHE)=1189.808 E(IMPR)=218.046 E(VDW )=432.368 E(ELEC)=-13671.813 | | E(HARM)=0.000 E(CDIH)=6.595 E(NOE )=16.773 | ------------------------------------------------------------------------------- %atoms " -28 -ILE -HD12" and "WAT1-885 -TIP3-H1 " only 1.36 A apart %atoms " -52 -LYS -HB2 " and "WAT1-447 -TIP3-H1 " only 1.39 A apart %atoms " -79 -PHE -HE2 " and "WAT1-596 -TIP3-H2 " only 1.45 A apart %atoms " -96 -GLN -HB1 " and "WAT1-1110-TIP3-H2 " only 1.39 A apart %atoms " -110 -GLU -HG2 " and "WAT1-894 -TIP3-H2 " only 1.21 A apart NBONDS: found 625015 intra-atom interactions NBONDS: found 5 nonbonded violations %atoms " -28 -ILE -HG23" and "WAT1-880 -TIP3-H1 " only 1.49 A apart %atoms " -44 -ARG -HE " and " -44 -ARG -HH21" only 1.45 A apart %atoms " -52 -LYS -HB2 " and "WAT1-447 -TIP3-H1 " only 1.42 A apart %atoms " -110 -GLU -HG2 " and "WAT1-894 -TIP3-H2 " only 1.32 A apart %atoms "WAT1-606 -TIP3-H2 " and "WAT1-1071-TIP3-OH2 " only 1.46 A apart %atoms "WAT1-658 -TIP3-H2 " and "WAT1-690 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-830 -TIP3-H2 " and "WAT1-864 -TIP3-H1 " only 1.37 A apart %atoms "WAT1-1068-TIP3-H2 " and "WAT1-1090-TIP3-H2 " only 1.49 A apart NBONDS: found 626282 intra-atom interactions NBONDS: found 8 nonbonded violations %atoms " -85 -ASN -O " and "WAT1-209 -TIP3-H2 " only 1.49 A apart %atoms " -116 -HIS -HB1 " and "WAT1-1096-TIP3-H1 " only 1.50 A apart %atoms "WAT1-830 -TIP3-H2 " and "WAT1-864 -TIP3-H1 " only 1.38 A apart %atoms "WAT1-851 -TIP3-H1 " and "WAT1-1159-TIP3-H2 " only 1.46 A apart NBONDS: found 627385 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -9 -SER -OG " and "WAT1-863 -TIP3-H2 " only 1.50 A apart %atoms " -85 -ASN -O " and "WAT1-209 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-651 -TIP3-H2 " and "WAT1-806 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-996 -TIP3-H2 " and "WAT1-1118-TIP3-OH2 " only 1.49 A apart NBONDS: found 628277 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 1000 at 4.00000 ps --------------------- | E(kin)+E(total)=577.150 E(kin)=8064.589 temperature=501.859 | | Etotal =-7487.439 grad(E)=34.529 E(BOND)=2299.952 E(ANGL)=2110.006 | | E(DIHE)=1186.473 E(IMPR)=199.362 E(VDW )=439.278 E(ELEC)=-13762.982 | | E(HARM)=0.000 E(CDIH)=14.009 E(NOE )=26.463 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : 0.04496 0.03205 0.00001 ang. mom. [amu A/ps] :-382187.28471-351236.06533 9705.94699 kin. ener. [Kcal/mol] : 1.96430 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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 9213 exclusions and 4748 interactions(1-4) %atoms " -9 -SER -OG " and "WAT1-863 -TIP3-H2 " only 1.50 A apart %atoms " -85 -ASN -O " and "WAT1-209 -TIP3-H2 " only 1.46 A apart %atoms "WAT1-651 -TIP3-H2 " and "WAT1-806 -TIP3-OH2 " only 1.47 A apart %atoms "WAT1-996 -TIP3-H2 " and "WAT1-1118-TIP3-OH2 " only 1.49 A apart NBONDS: found 628277 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=1395.522 E(kin)=7902.273 temperature=491.758 | | Etotal =-6506.751 grad(E)=35.002 E(BOND)=2299.952 E(ANGL)=2397.777 | | E(DIHE)=1779.709 E(IMPR)=299.044 E(VDW )=439.278 E(ELEC)=-13762.982 | | E(HARM)=0.000 E(CDIH)=14.009 E(NOE )=26.463 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -O " and "WAT1-330 -TIP3-H1 " only 1.49 A apart %atoms " -94 -GLU -HA " and "WAT1-564 -TIP3-H2 " only 1.43 A apart %atoms "WAT1-275 -TIP3-H1 " and "WAT1-318 -TIP3-H2 " only 1.30 A apart %atoms "WAT1-364 -TIP3-H1 " and "WAT1-366 -TIP3-OH2 " only 1.49 A apart NBONDS: found 628341 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms "WAT1-275 -TIP3-H1 " and "WAT1-318 -TIP3-H2 " only 1.49 A apart NBONDS: found 628359 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -67 -ILE -HG22" and "WAT1-468 -TIP3-H2 " only 1.43 A apart NBONDS: found 628499 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=1424.112 E(kin)=8059.246 temperature=501.527 | | Etotal =-6635.133 grad(E)=36.516 E(BOND)=2310.779 E(ANGL)=2239.168 | | E(DIHE)=1731.453 E(IMPR)=252.824 E(VDW )=384.864 E(ELEC)=-13565.789 | | E(HARM)=0.000 E(CDIH)=3.132 E(NOE )=8.436 | ------------------------------------------------------------------------------- %atoms " -67 -ILE -HG22" and "WAT1-468 -TIP3-H2 " only 1.29 A apart NBONDS: found 628630 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -67 -ILE -HG22" and "WAT1-468 -TIP3-H2 " only 1.36 A apart %atoms "WAT1-81 -TIP3-H2 " and "WAT1-149 -TIP3-H1 " only 1.46 A apart NBONDS: found 628467 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -63 -GLU -OE2 " and "WAT1-435 -TIP3-H1 " only 1.50 A apart %atoms " -67 -ILE -HG22" and "WAT1-468 -TIP3-H2 " only 1.30 A apart %atoms " -71 -ASN -OD1 " and "WAT1-629 -TIP3-H1 " only 1.50 A apart %atoms " -91 -SER -HA " and "WAT1-374 -TIP3-H2 " only 1.28 A apart %atoms "WAT1-522 -TIP3-H1 " and "WAT1-533 -TIP3-H2 " only 1.49 A apart %atoms "WAT1-683 -TIP3-OH2 " and "WAT1-705 -TIP3-H1 " only 1.48 A apart NBONDS: found 628350 intra-atom interactions NBONDS: found 6 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=1276.470 E(kin)=8098.045 temperature=503.941 | | Etotal =-6821.576 grad(E)=33.996 E(BOND)=2342.744 E(ANGL)=2004.022 | | E(DIHE)=1693.210 E(IMPR)=250.072 E(VDW )=293.005 E(ELEC)=-13431.165 | | E(HARM)=0.000 E(CDIH)=13.009 E(NOE )=13.527 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.00692 0.01735 0.00009 ang. mom. [amu A/ps] :-255883.25576 555858.99798-207898.05662 kin. ener. [Kcal/mol] : 0.22470 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=1301.571 E(kin)=7712.557 temperature=479.952 | | Etotal =-6410.986 grad(E)=34.593 E(BOND)=2342.744 E(ANGL)=2289.575 | | E(DIHE)=1693.210 E(IMPR)=375.108 E(VDW )=293.005 E(ELEC)=-13431.165 | | E(HARM)=0.000 E(CDIH)=13.009 E(NOE )=13.527 | ------------------------------------------------------------------------------- %atoms " -67 -ILE -HG22" and "WAT1-468 -TIP3-H2 " only 1.44 A apart %atoms " -110 -GLU -HG1 " and "WAT1-907 -TIP3-H1 " only 1.46 A apart %atoms " -116 -HIS -OT2 " and "WAT1-1096-TIP3-H2 " only 1.42 A apart %atoms "WAT1-787 -TIP3-H1 " and "WAT1-991 -TIP3-H1 " only 1.49 A apart NBONDS: found 628556 intra-atom interactions NBONDS: found 4 nonbonded violations %atoms " -17 -LEU -HD22" and "WAT1-423 -TIP3-H1 " only 1.45 A apart %atoms "WAT1-9 -TIP3-H2 " and "WAT1-100 -TIP3-OH2 " only 1.47 A apart NBONDS: found 628626 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -17 -LEU -HD22" and "WAT1-423 -TIP3-H1 " only 1.41 A apart %atoms "WAT1-791 -TIP3-H2 " and "WAT1-819 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1012-TIP3-H2 " and "WAT1-1033-TIP3-OH2 " only 1.45 A apart NBONDS: found 628596 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=976.510 E(kin)=7644.503 temperature=475.717 | | Etotal =-6667.993 grad(E)=36.042 E(BOND)=2314.108 E(ANGL)=2171.991 | | E(DIHE)=1725.982 E(IMPR)=313.057 E(VDW )=196.893 E(ELEC)=-13410.608 | | E(HARM)=0.000 E(CDIH)=3.891 E(NOE )=16.693 | ------------------------------------------------------------------------------- %atoms " -17 -LEU -HD22" and "WAT1-423 -TIP3-H1 " only 1.47 A apart NBONDS: found 628569 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -17 -LEU -HD22" and "WAT1-423 -TIP3-H1 " only 1.46 A apart NBONDS: found 628432 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -101 -GLU -OE2 " and "WAT1-1066-TIP3-H2 " only 1.50 A apart NBONDS: found 628356 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=721.145 E(kin)=7582.400 temperature=471.853 | | Etotal =-6861.255 grad(E)=34.411 E(BOND)=2541.965 E(ANGL)=1948.019 | | E(DIHE)=1703.588 E(IMPR)=307.301 E(VDW )=228.150 E(ELEC)=-13604.109 | | E(HARM)=0.000 E(CDIH)=4.783 E(NOE )=9.048 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : 0.00264 -0.06097 0.00451 ang. mom. [amu A/ps] : -75148.38809-120746.90040 86440.62872 kin. ener. [Kcal/mol] : 2.41267 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=941.859 E(kin)=7361.812 temperature=458.126 | | Etotal =-6419.953 grad(E)=35.121 E(BOND)=2541.965 E(ANGL)=2235.670 | | E(DIHE)=1703.588 E(IMPR)=460.951 E(VDW )=228.150 E(ELEC)=-13604.109 | | E(HARM)=0.000 E(CDIH)=4.783 E(NOE )=9.048 | ------------------------------------------------------------------------------- %atoms " -97 -GLY -HA1 " and "WAT1-564 -TIP3-H2 " only 1.49 A apart %atoms " -101 -GLU -O " and "WAT1-855 -TIP3-H1 " only 1.49 A apart NBONDS: found 628752 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -33 -THR -O " and "WAT1-685 -TIP3-H1 " only 1.46 A apart %atoms " -54 -GLU -HB1 " and " -58 -LYS -HE2 " only 1.37 A apart %atoms " -97 -GLY -HA1 " and "WAT1-564 -TIP3-H2 " only 1.49 A apart NBONDS: found 629016 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=188.186 E(kin)=7246.125 temperature=450.926 | | Etotal =-7057.940 grad(E)=35.603 E(BOND)=2290.828 E(ANGL)=2009.824 | | E(DIHE)=1734.977 E(IMPR)=329.277 E(VDW )=306.592 E(ELEC)=-13747.925 | | E(HARM)=0.000 E(CDIH)=3.884 E(NOE )=14.602 | ------------------------------------------------------------------------------- NBONDS: found 629181 intra-atom interactions NBONDS: found 629383 intra-atom interactions %atoms " -86 -GLN -O " and "WAT1-561 -TIP3-H2 " only 1.41 A apart %atoms "WAT1-1154-TIP3-H2 " and "WAT1-1173-TIP3-OH2 " only 1.50 A apart NBONDS: found 629781 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5.807 E(kin)=7237.023 temperature=450.360 | | Etotal =-7242.831 grad(E)=34.040 E(BOND)=2426.055 E(ANGL)=1784.317 | | E(DIHE)=1696.852 E(IMPR)=323.080 E(VDW )=337.000 E(ELEC)=-13831.493 | | E(HARM)=0.000 E(CDIH)=5.898 E(NOE )=15.460 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : 0.01428 0.00613 0.00355 ang. mom. [amu A/ps] : -13062.23933 80844.82735 -46535.45951 kin. ener. [Kcal/mol] : 0.16373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=107.676 E(kin)=6916.806 temperature=430.433 | | Etotal =-6809.130 grad(E)=34.999 E(BOND)=2426.055 E(ANGL)=2056.478 | | E(DIHE)=1696.852 E(IMPR)=484.620 E(VDW )=337.000 E(ELEC)=-13831.493 | | E(HARM)=0.000 E(CDIH)=5.898 E(NOE )=15.460 | ------------------------------------------------------------------------------- %atoms "WAT1-70 -TIP3-H1 " and "WAT1-98 -TIP3-OH2 " only 1.50 A apart %atoms "WAT1-74 -TIP3-H1 " and "WAT1-130 -TIP3-H2 " only 1.47 A apart NBONDS: found 629478 intra-atom interactions NBONDS: found 2 nonbonded violations NBONDS: found 629191 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-643.992 E(kin)=6815.644 temperature=424.138 | | Etotal =-7459.636 grad(E)=35.145 E(BOND)=2300.755 E(ANGL)=1796.294 | | E(DIHE)=1707.099 E(IMPR)=364.824 E(VDW )=311.693 E(ELEC)=-13957.975 | | E(HARM)=0.000 E(CDIH)=2.506 E(NOE )=15.167 | ------------------------------------------------------------------------------- %atoms "WAT1-683 -TIP3-H2 " and "WAT1-708 -TIP3-OH2 " only 1.47 A apart NBONDS: found 628647 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 628642 intra-atom interactions %atoms " -81 -GLN -OE1 " and "WAT1-224 -TIP3-H1 " only 1.48 A apart %atoms " -94 -GLU -OE2 " and "WAT1-537 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-125 -TIP3-H2 " and "WAT1-476 -TIP3-H1 " only 1.37 A apart %atoms "WAT1-659 -TIP3-H1 " and "WAT1-708 -TIP3-H1 " only 1.45 A apart NBONDS: found 628333 intra-atom interactions NBONDS: found 4 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-768.582 E(kin)=6862.226 temperature=427.036 | | Etotal =-7630.807 grad(E)=33.428 E(BOND)=2419.822 E(ANGL)=1592.462 | | E(DIHE)=1708.397 E(IMPR)=337.102 E(VDW )=292.189 E(ELEC)=-13996.328 | | E(HARM)=0.000 E(CDIH)=2.463 E(NOE )=13.086 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.01547 0.03839 -0.01345 ang. mom. [amu A/ps] : -29471.25195 238476.61915-238385.43885 kin. ener. [Kcal/mol] : 1.22035 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-779.713 E(kin)=6441.433 temperature=400.850 | | Etotal =-7221.146 grad(E)=34.372 E(BOND)=2419.822 E(ANGL)=1833.571 | | E(DIHE)=1708.397 E(IMPR)=505.654 E(VDW )=292.189 E(ELEC)=-13996.328 | | E(HARM)=0.000 E(CDIH)=2.463 E(NOE )=13.086 | ------------------------------------------------------------------------------- %atoms " -19 -GLN -OE1 " and "WAT1-82 -TIP3-H2 " only 1.46 A apart NBONDS: found 628584 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -18 -ASP -OD2 " and "WAT1-362 -TIP3-H2 " only 1.50 A apart %atoms "WAT1-130 -TIP3-OH2 " and "WAT1-141 -TIP3-H1 " only 1.46 A apart NBONDS: found 628787 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-1340.044 E(kin)=6446.987 temperature=401.196 | | Etotal =-7787.031 grad(E)=34.374 E(BOND)=2168.185 E(ANGL)=1715.749 | | E(DIHE)=1711.550 E(IMPR)=360.779 E(VDW )=396.666 E(ELEC)=-14152.149 | | E(HARM)=0.000 E(CDIH)=4.474 E(NOE )=7.716 | ------------------------------------------------------------------------------- %atoms " -56 -GLU -O " and "WAT1-330 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-1060-TIP3-H2 " and "WAT1-1066-TIP3-H1 " only 1.40 A apart NBONDS: found 629051 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -19 -GLN -O " and "WAT1-52 -TIP3-H2 " only 1.48 A apart NBONDS: found 629591 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 629892 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-1542.725 E(kin)=6475.279 temperature=402.957 | | Etotal =-8018.004 grad(E)=32.635 E(BOND)=2302.021 E(ANGL)=1517.554 | | E(DIHE)=1695.260 E(IMPR)=351.841 E(VDW )=393.850 E(ELEC)=-14296.931 | | E(HARM)=0.000 E(CDIH)=5.348 E(NOE )=13.052 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.00699 0.01419 0.01015 ang. mom. [amu A/ps] : -22353.74864 62957.59878-182334.38354 kin. ener. [Kcal/mol] : 0.22762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-1668.876 E(kin)=5948.892 temperature=370.200 | | Etotal =-7617.769 grad(E)=33.797 E(BOND)=2302.021 E(ANGL)=1741.869 | | E(DIHE)=1695.260 E(IMPR)=527.761 E(VDW )=393.850 E(ELEC)=-14296.931 | | E(HARM)=0.000 E(CDIH)=5.348 E(NOE )=13.052 | ------------------------------------------------------------------------------- NBONDS: found 630119 intra-atom interactions NBONDS: found 630432 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-2241.792 E(kin)=6036.495 temperature=375.651 | | Etotal =-8278.287 grad(E)=34.028 E(BOND)=2093.077 E(ANGL)=1622.756 | | E(DIHE)=1720.992 E(IMPR)=349.415 E(VDW )=453.465 E(ELEC)=-14526.486 | | E(HARM)=0.000 E(CDIH)=4.074 E(NOE )=4.420 | ------------------------------------------------------------------------------- NBONDS: found 630859 intra-atom interactions %atoms " -8 -THR -O " and "WAT1-954 -TIP3-H1 " only 1.47 A apart %atoms " -25 -VAL -HG23" and " -51 -LEU -HD11" only 1.40 A apart NBONDS: found 631257 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-387 -TIP3-H1 " and "WAT1-414 -TIP3-H1 " only 1.49 A apart NBONDS: found 631941 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-2505.231 E(kin)=6079.673 temperature=378.338 | | Etotal =-8584.904 grad(E)=31.567 E(BOND)=2073.267 E(ANGL)=1491.001 | | E(DIHE)=1706.509 E(IMPR)=350.692 E(VDW )=525.388 E(ELEC)=-14748.729 | | E(HARM)=0.000 E(CDIH)=5.218 E(NOE )=11.751 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.01620 0.03832 0.02567 ang. mom. [amu A/ps] : 67994.36248 146676.73754 -63398.62971 kin. ener. [Kcal/mol] : 1.53951 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-2536.649 E(kin)=5649.622 temperature=351.576 | | Etotal =-8186.271 grad(E)=32.999 E(BOND)=2073.267 E(ANGL)=1714.288 | | E(DIHE)=1706.509 E(IMPR)=526.038 E(VDW )=525.388 E(ELEC)=-14748.729 | | E(HARM)=0.000 E(CDIH)=5.218 E(NOE )=11.751 | ------------------------------------------------------------------------------- %atoms " -63 -GLU -HG1 " and " -66 -ARG -HH21" only 1.33 A apart NBONDS: found 632356 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -63 -GLU -HG1 " and " -66 -ARG -HH21" only 1.34 A apart %atoms " -68 -ASN -HA " and "WAT1-636 -TIP3-H1 " only 1.48 A apart %atoms "WAT1-996 -TIP3-OH2 " and "WAT1-1005-TIP3-H2 " only 1.48 A apart NBONDS: found 632327 intra-atom interactions NBONDS: found 3 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-3134.419 E(kin)=5561.602 temperature=346.098 | | Etotal =-8696.020 grad(E)=33.376 E(BOND)=2071.802 E(ANGL)=1509.899 | | E(DIHE)=1708.096 E(IMPR)=352.208 E(VDW )=512.633 E(ELEC)=-14859.841 | | E(HARM)=0.000 E(CDIH)=0.787 E(NOE )=8.396 | ------------------------------------------------------------------------------- %atoms " -87 -ASN -OD1 " and "WAT1-204 -TIP3-H2 " only 1.40 A apart %atoms " -114 -HIS -HN " and " -115 -HIS -HN " only 1.40 A apart NBONDS: found 632119 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms "WAT1-374 -TIP3-H2 " and "WAT1-405 -TIP3-H1 " only 1.49 A apart NBONDS: found 632303 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -59 -HIS -O " and "WAT1-962 -TIP3-H2 " only 1.49 A apart %atoms " -65 -ASP -OD1 " and "WAT1-956 -TIP3-H1 " only 1.49 A apart %atoms "WAT1-90 -TIP3-H2 " and "WAT1-197 -TIP3-H2 " only 1.50 A apart NBONDS: found 632707 intra-atom interactions NBONDS: found 3 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-3380.713 E(kin)=5781.280 temperature=359.769 | | Etotal =-9161.993 grad(E)=30.576 E(BOND)=2037.101 E(ANGL)=1332.614 | | E(DIHE)=1698.532 E(IMPR)=311.620 E(VDW )=448.746 E(ELEC)=-14999.486 | | E(HARM)=0.000 E(CDIH)=2.242 E(NOE )=6.639 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : 0.00126 0.01478 0.00179 ang. mom. [amu A/ps] : 60064.37526-262308.82065 109006.05963 kin. ener. [Kcal/mol] : 0.14380 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-3691.757 E(kin)=5139.108 temperature=319.807 | | Etotal =-8830.865 grad(E)=32.175 E(BOND)=2037.101 E(ANGL)=1532.488 | | E(DIHE)=1698.532 E(IMPR)=442.873 E(VDW )=448.746 E(ELEC)=-14999.486 | | E(HARM)=0.000 E(CDIH)=2.242 E(NOE )=6.639 | ------------------------------------------------------------------------------- %atoms " -3 -ALA -O " and "WAT1-742 -TIP3-H2 " only 1.45 A apart NBONDS: found 632722 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -28 -ILE -HG23" and "WAT1-880 -TIP3-H1 " only 1.45 A apart %atoms " -114 -HIS -HN " and " -115 -HIS -HN " only 1.41 A apart NBONDS: found 632714 intra-atom interactions NBONDS: found 2 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4085.078 E(kin)=5188.603 temperature=322.887 | | Etotal =-9273.681 grad(E)=32.494 E(BOND)=1876.124 E(ANGL)=1415.859 | | E(DIHE)=1715.457 E(IMPR)=296.290 E(VDW )=496.174 E(ELEC)=-15087.802 | | E(HARM)=0.000 E(CDIH)=4.542 E(NOE )=9.674 | ------------------------------------------------------------------------------- %atoms " -28 -ILE -HG23" and "WAT1-880 -TIP3-H1 " only 1.35 A apart %atoms " -60 -TRP -HD1 " and "WAT1-326 -TIP3-H1 " only 1.48 A apart NBONDS: found 633229 intra-atom interactions NBONDS: found 2 nonbonded violations %atoms " -19 -GLN -OE1 " and "WAT1-82 -TIP3-H2 " only 1.44 A apart %atoms " -28 -ILE -HG23" and "WAT1-880 -TIP3-H1 " only 1.40 A apart NBONDS: found 633745 intra-atom interactions NBONDS: found 2 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-4305.026 E(kin)=5339.083 temperature=332.251 | | Etotal =-9644.109 grad(E)=29.937 E(BOND)=1900.261 E(ANGL)=1240.919 | | E(DIHE)=1691.784 E(IMPR)=301.693 E(VDW )=520.550 E(ELEC)=-15311.959 | | E(HARM)=0.000 E(CDIH)=4.744 E(NOE )=7.899 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : 0.00715 -0.01046 -0.02111 ang. mom. [amu A/ps] : 80524.26994 251373.92221 147905.15770 kin. ener. [Kcal/mol] : 0.39044 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-4468.117 E(kin)=4882.073 temperature=303.811 | | Etotal =-9350.190 grad(E)=31.796 E(BOND)=1900.261 E(ANGL)=1429.225 | | E(DIHE)=1691.784 E(IMPR)=407.306 E(VDW )=520.550 E(ELEC)=-15311.959 | | E(HARM)=0.000 E(CDIH)=4.744 E(NOE )=7.899 | ------------------------------------------------------------------------------- %atoms " -98 -LYS -O " and "WAT1-1108-TIP3-H2 " only 1.48 A apart NBONDS: found 634275 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -9 -SER -OG " and "WAT1-863 -TIP3-H1 " only 1.43 A apart NBONDS: found 634690 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-4975.885 E(kin)=4846.134 temperature=301.575 | | Etotal =-9822.019 grad(E)=32.382 E(BOND)=1795.045 E(ANGL)=1344.047 | | E(DIHE)=1694.770 E(IMPR)=278.576 E(VDW )=540.812 E(ELEC)=-15484.731 | | E(HARM)=0.000 E(CDIH)=1.403 E(NOE )=8.060 | ------------------------------------------------------------------------------- %atoms " -2 -ALA -O " and "WAT1-718 -TIP3-H1 " only 1.44 A apart NBONDS: found 635154 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -114 -HIS -HN " and " -115 -HIS -HN " only 1.49 A apart NBONDS: found 635971 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -114 -HIS -HN " and " -115 -HIS -HN " only 1.43 A apart NBONDS: found 636990 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-5269.178 E(kin)=4874.411 temperature=303.335 | | Etotal =-10143.589 grad(E)=30.066 E(BOND)=1825.057 E(ANGL)=1205.274 | | E(DIHE)=1678.681 E(IMPR)=297.096 E(VDW )=614.945 E(ELEC)=-15770.942 | | E(HARM)=0.000 E(CDIH)=0.449 E(NOE )=5.851 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.03078 -0.01723 -0.00964 ang. mom. [amu A/ps] : -50286.39022-380315.34923-157426.77257 kin. ener. [Kcal/mol] : 0.86171 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-5448.301 E(kin)=4405.357 temperature=274.145 | | Etotal =-9853.658 grad(E)=32.509 E(BOND)=1825.057 E(ANGL)=1388.248 | | E(DIHE)=1678.681 E(IMPR)=404.053 E(VDW )=614.945 E(ELEC)=-15770.942 | | E(HARM)=0.000 E(CDIH)=0.449 E(NOE )=5.851 | ------------------------------------------------------------------------------- %atoms " -29 -VAL -HG12" and " -31 -LYS -HN " only 1.46 A apart %atoms " -98 -LYS -O " and "WAT1-1108-TIP3-H2 " only 1.49 A apart %atoms "WAT1-23 -TIP3-H2 " and "WAT1-31 -TIP3-H1 " only 1.49 A apart NBONDS: found 636703 intra-atom interactions NBONDS: found 3 nonbonded violations NBONDS: found 636907 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-5888.730 E(kin)=4415.643 temperature=274.785 | | Etotal =-10304.373 grad(E)=32.083 E(BOND)=1673.450 E(ANGL)=1216.407 | | E(DIHE)=1693.312 E(IMPR)=304.294 E(VDW )=665.509 E(ELEC)=-15870.493 | | E(HARM)=0.000 E(CDIH)=2.543 E(NOE )=10.604 | ------------------------------------------------------------------------------- NBONDS: found 637053 intra-atom interactions NBONDS: found 637220 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-6086.079 E(kin)=4490.624 temperature=279.452 | | Etotal =-10576.703 grad(E)=30.068 E(BOND)=1718.401 E(ANGL)=1085.214 | | E(DIHE)=1683.225 E(IMPR)=284.854 E(VDW )=664.454 E(ELEC)=-16018.709 | | E(HARM)=0.000 E(CDIH)=2.192 E(NOE )=3.667 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.02351 0.01042 0.01672 ang. mom. [amu A/ps] :-141462.77778 177679.74476 89260.95954 kin. ener. [Kcal/mol] : 0.60629 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-6324.115 E(kin)=3990.045 temperature=248.301 | | Etotal =-10314.160 grad(E)=33.025 E(BOND)=1718.401 E(ANGL)=1250.382 | | E(DIHE)=1683.225 E(IMPR)=382.229 E(VDW )=664.454 E(ELEC)=-16018.709 | | E(HARM)=0.000 E(CDIH)=2.192 E(NOE )=3.667 | ------------------------------------------------------------------------------- %atoms " -36 -LEU -O " and "WAT1-281 -TIP3-H2 " only 1.50 A apart NBONDS: found 637692 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -114 -HIS -HN " and " -115 -HIS -HN " only 1.47 A apart NBONDS: found 638105 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-6789.575 E(kin)=3973.683 temperature=247.282 | | Etotal =-10763.258 grad(E)=32.607 E(BOND)=1634.239 E(ANGL)=1150.661 | | E(DIHE)=1681.250 E(IMPR)=288.641 E(VDW )=750.004 E(ELEC)=-16273.854 | | E(HARM)=0.000 E(CDIH)=1.461 E(NOE )=4.341 | ------------------------------------------------------------------------------- %atoms " -81 -GLN -OE1 " and "WAT1-224 -TIP3-H1 " only 1.49 A apart NBONDS: found 638519 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 639264 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7006.668 E(kin)=4076.873 temperature=253.704 | | Etotal =-11083.541 grad(E)=30.585 E(BOND)=1634.650 E(ANGL)=986.289 | | E(DIHE)=1673.505 E(IMPR)=285.663 E(VDW )=771.026 E(ELEC)=-16440.956 | | E(HARM)=0.000 E(CDIH)=0.493 E(NOE )=5.788 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : 0.00288 0.00834 -0.00961 ang. mom. [amu A/ps] :-263763.99031 55673.20812 -64716.59236 kin. ener. [Kcal/mol] : 0.10973 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-7243.948 E(kin)=3659.140 temperature=227.708 | | Etotal =-10903.088 grad(E)=33.115 E(BOND)=1634.650 E(ANGL)=1135.545 | | E(DIHE)=1673.505 E(IMPR)=316.860 E(VDW )=771.026 E(ELEC)=-16440.956 | | E(HARM)=0.000 E(CDIH)=0.493 E(NOE )=5.788 | ------------------------------------------------------------------------------- %atoms " -92 -MET -HB1 " and "WAT1-361 -TIP3-H2 " only 1.46 A apart NBONDS: found 639700 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -59 -HIS -O " and "WAT1-962 -TIP3-H2 " only 1.49 A apart NBONDS: found 640182 intra-atom interactions NBONDS: found 1 nonbonded violations ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-7635.711 E(kin)=3584.773 temperature=223.080 | | Etotal =-11220.483 grad(E)=32.851 E(BOND)=1513.933 E(ANGL)=1066.214 | | E(DIHE)=1685.615 E(IMPR)=271.303 E(VDW )=763.470 E(ELEC)=-16529.467 | | E(HARM)=0.000 E(CDIH)=0.718 E(NOE )=7.730 | ------------------------------------------------------------------------------- NBONDS: found 641080 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-7852.499 E(kin)=3633.955 temperature=226.141 | | Etotal =-11486.454 grad(E)=30.583 E(BOND)=1493.777 E(ANGL)=954.152 | | E(DIHE)=1676.573 E(IMPR)=259.611 E(VDW )=836.371 E(ELEC)=-16716.650 | | E(HARM)=0.000 E(CDIH)=3.841 E(NOE )=5.871 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.00896 0.00565 0.00323 ang. mom. [amu A/ps] : -31790.29294 -64621.91095 105491.36741 kin. ener. [Kcal/mol] : 0.07904 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-8185.941 E(kin)=3212.190 temperature=199.895 | | Etotal =-11398.131 grad(E)=31.891 E(BOND)=1493.777 E(ANGL)=1042.475 | | E(DIHE)=1676.573 E(IMPR)=259.611 E(VDW )=836.371 E(ELEC)=-16716.650 | | E(HARM)=0.000 E(CDIH)=3.841 E(NOE )=5.871 | ------------------------------------------------------------------------------- %atoms " -18 -ASP -HB2 " and "WAT1-399 -TIP3-H2 " only 1.49 A apart NBONDS: found 641826 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 642174 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-8583.848 E(kin)=3231.429 temperature=201.092 | | Etotal =-11815.277 grad(E)=30.498 E(BOND)=1360.663 E(ANGL)=941.965 | | E(DIHE)=1679.899 E(IMPR)=233.212 E(VDW )=765.628 E(ELEC)=-16804.642 | | E(HARM)=0.000 E(CDIH)=1.886 E(NOE )=6.112 | ------------------------------------------------------------------------------- NBONDS: found 642855 intra-atom interactions NBONDS: found 643590 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-8810.877 E(kin)=3234.201 temperature=201.264 | | Etotal =-12045.078 grad(E)=29.700 E(BOND)=1420.074 E(ANGL)=858.238 | | E(DIHE)=1663.379 E(IMPR)=222.662 E(VDW )=838.430 E(ELEC)=-17053.080 | | E(HARM)=0.000 E(CDIH)=0.409 E(NOE )=4.810 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.00880 -0.01677 -0.00206 ang. mom. [amu A/ps] : -75053.65735 -13955.92122 142266.55784 kin. ener. [Kcal/mol] : 0.23387 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-9222.609 E(kin)=2822.469 temperature=175.642 | | Etotal =-12045.078 grad(E)=29.700 E(BOND)=1420.074 E(ANGL)=858.238 | | E(DIHE)=1663.379 E(IMPR)=222.662 E(VDW )=838.430 E(ELEC)=-17053.080 | | E(HARM)=0.000 E(CDIH)=0.409 E(NOE )=4.810 | ------------------------------------------------------------------------------- NBONDS: found 643981 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-9533.729 E(kin)=2821.992 temperature=175.613 | | Etotal =-12355.721 grad(E)=28.529 E(BOND)=1312.719 E(ANGL)=824.510 | | E(DIHE)=1679.845 E(IMPR)=204.840 E(VDW )=844.387 E(ELEC)=-17228.307 | | E(HARM)=0.000 E(CDIH)=0.265 E(NOE )=6.021 | ------------------------------------------------------------------------------- NBONDS: found 644454 intra-atom interactions NBONDS: found 645234 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-9660.089 E(kin)=2840.023 temperature=176.735 | | Etotal =-12500.113 grad(E)=28.590 E(BOND)=1304.532 E(ANGL)=786.311 | | E(DIHE)=1663.443 E(IMPR)=197.432 E(VDW )=936.682 E(ELEC)=-17397.718 | | E(HARM)=0.000 E(CDIH)=2.714 E(NOE )=6.493 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : 0.03838 -0.01137 0.00958 ang. mom. [amu A/ps] : -16671.79187 -7683.28510-177014.09805 kin. ener. [Kcal/mol] : 1.09157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-10088.261 E(kin)=2411.852 temperature=150.090 | | Etotal =-12500.113 grad(E)=28.590 E(BOND)=1304.532 E(ANGL)=786.311 | | E(DIHE)=1663.443 E(IMPR)=197.432 E(VDW )=936.682 E(ELEC)=-17397.718 | | E(HARM)=0.000 E(CDIH)=2.714 E(NOE )=6.493 | ------------------------------------------------------------------------------- NBONDS: found 645804 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-10420.488 E(kin)=2443.500 temperature=152.059 | | Etotal =-12863.988 grad(E)=26.943 E(BOND)=1220.148 E(ANGL)=736.523 | | E(DIHE)=1665.267 E(IMPR)=168.523 E(VDW )=904.297 E(ELEC)=-17565.426 | | E(HARM)=0.000 E(CDIH)=0.200 E(NOE )=6.480 | ------------------------------------------------------------------------------- %atoms " -94 -GLU -HG2 " and "WAT1-512 -TIP3-H1 " only 1.50 A apart NBONDS: found 646241 intra-atom interactions NBONDS: found 1 nonbonded violations %atoms " -94 -GLU -HG2 " and "WAT1-512 -TIP3-H1 " only 1.47 A apart NBONDS: found 647010 intra-atom interactions NBONDS: found 1 nonbonded violations -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-10556.788 E(kin)=2400.329 temperature=149.372 | | Etotal =-12957.117 grad(E)=27.583 E(BOND)=1251.464 E(ANGL)=708.525 | | E(DIHE)=1653.074 E(IMPR)=190.953 E(VDW )=1037.004 E(ELEC)=-17803.168 | | E(HARM)=0.000 E(CDIH)=0.825 E(NOE )=4.206 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : 0.00212 0.00059 0.00826 ang. mom. [amu A/ps] : 142801.09072 -29823.78765 165971.92789 kin. ener. [Kcal/mol] : 0.04704 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-10938.236 E(kin)=2018.881 temperature=125.635 | | Etotal =-12957.117 grad(E)=27.583 E(BOND)=1251.464 E(ANGL)=708.525 | | E(DIHE)=1653.074 E(IMPR)=190.953 E(VDW )=1037.004 E(ELEC)=-17803.168 | | E(HARM)=0.000 E(CDIH)=0.825 E(NOE )=4.206 | ------------------------------------------------------------------------------- NBONDS: found 647510 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-11317.272 E(kin)=2049.742 temperature=127.555 | | Etotal =-13367.015 grad(E)=24.947 E(BOND)=1102.761 E(ANGL)=642.079 | | E(DIHE)=1655.104 E(IMPR)=160.542 E(VDW )=972.741 E(ELEC)=-17904.662 | | E(HARM)=0.000 E(CDIH)=1.098 E(NOE )=3.322 | ------------------------------------------------------------------------------- NBONDS: found 648428 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-11416.111 E(kin)=2023.205 temperature=125.904 | | Etotal =-13439.317 grad(E)=25.761 E(BOND)=1129.664 E(ANGL)=626.311 | | E(DIHE)=1654.998 E(IMPR)=159.294 E(VDW )=1096.997 E(ELEC)=-18112.821 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=5.096 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : 0.01223 -0.00270 0.00051 ang. mom. [amu A/ps] : 123425.87095 13337.45286 70247.99207 kin. ener. [Kcal/mol] : 0.10120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-11845.503 E(kin)=1593.814 temperature=99.183 | | Etotal =-13439.317 grad(E)=25.761 E(BOND)=1129.664 E(ANGL)=626.311 | | E(DIHE)=1654.998 E(IMPR)=159.294 E(VDW )=1096.997 E(ELEC)=-18112.821 | | E(HARM)=0.000 E(CDIH)=1.144 E(NOE )=5.096 | ------------------------------------------------------------------------------- NBONDS: found 649355 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-12222.612 E(kin)=1646.991 temperature=102.492 | | Etotal =-13869.603 grad(E)=22.597 E(BOND)=1016.116 E(ANGL)=530.590 | | E(DIHE)=1647.970 E(IMPR)=143.376 E(VDW )=1052.870 E(ELEC)=-18263.625 | | E(HARM)=0.000 E(CDIH)=0.500 E(NOE )=2.599 | ------------------------------------------------------------------------------- NBONDS: found 650264 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-12317.149 E(kin)=1627.731 temperature=101.294 | | Etotal =-13944.880 grad(E)=23.738 E(BOND)=1072.732 E(ANGL)=530.426 | | E(DIHE)=1644.755 E(IMPR)=148.060 E(VDW )=1161.926 E(ELEC)=-18506.322 | | E(HARM)=0.000 E(CDIH)=0.408 E(NOE )=3.135 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.00878 -0.00623 0.00210 ang. mom. [amu A/ps] : 96972.63458-103619.68237-123276.34619 kin. ener. [Kcal/mol] : 0.07750 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-12765.200 E(kin)=1179.680 temperature=73.411 | | Etotal =-13944.880 grad(E)=23.738 E(BOND)=1072.732 E(ANGL)=530.426 | | E(DIHE)=1644.755 E(IMPR)=148.060 E(VDW )=1161.926 E(ELEC)=-18506.322 | | E(HARM)=0.000 E(CDIH)=0.408 E(NOE )=3.135 | ------------------------------------------------------------------------------- NBONDS: found 651420 intra-atom interactions ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13120.041 E(kin)=1252.854 temperature=77.965 | | Etotal =-14372.895 grad(E)=19.758 E(BOND)=921.196 E(ANGL)=432.613 | | E(DIHE)=1643.121 E(IMPR)=119.526 E(VDW )=1119.176 E(ELEC)=-18612.437 | | E(HARM)=0.000 E(CDIH)=0.451 E(NOE )=3.458 | ------------------------------------------------------------------------------- NBONDS: found 652086 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-13184.621 E(kin)=1214.953 temperature=75.607 | | Etotal =-14399.575 grad(E)=21.180 E(BOND)=928.533 E(ANGL)=446.655 | | E(DIHE)=1641.810 E(IMPR)=124.555 E(VDW )=1196.587 E(ELEC)=-18743.255 | | E(HARM)=0.000 E(CDIH)=0.934 E(NOE )=4.605 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : 0.00533 -0.00823 0.00619 ang. mom. [amu A/ps] : -49773.16068 -45311.40016 43325.96965 kin. ener. [Kcal/mol] : 0.08662 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-13603.073 E(kin)=796.502 temperature=49.566 | | Etotal =-14399.575 grad(E)=21.180 E(BOND)=928.533 E(ANGL)=446.655 | | E(DIHE)=1641.810 E(IMPR)=124.555 E(VDW )=1196.587 E(ELEC)=-18743.255 | | E(HARM)=0.000 E(CDIH)=0.934 E(NOE )=4.605 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-13987.721 E(kin)=856.713 temperature=53.313 | | Etotal =-14844.433 grad(E)=16.307 E(BOND)=811.642 E(ANGL)=335.819 | | E(DIHE)=1640.055 E(IMPR)=99.256 E(VDW )=1199.968 E(ELEC)=-18935.109 | | E(HARM)=0.000 E(CDIH)=0.707 E(NOE )=3.228 | ------------------------------------------------------------------------------- NBONDS: found 654029 intra-atom interactions NBONDS: found 655341 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14067.483 E(kin)=798.522 temperature=49.692 | | Etotal =-14866.005 grad(E)=17.974 E(BOND)=831.661 E(ANGL)=353.586 | | E(DIHE)=1633.814 E(IMPR)=96.740 E(VDW )=1296.160 E(ELEC)=-19081.435 | | E(HARM)=0.000 E(CDIH)=0.486 E(NOE )=2.983 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 SELRPN: 1857 atoms have been selected out of 5391 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 SELRPN: 5391 atoms have been selected out of 5391 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 SELRPN: 116 atoms have been selected out of 5391 PARRDR> end %PARRDR-ERROR: duplication of nonbonded entry OS CNSsolve> do (vx=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vy=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 CNSsolve> do (vz=maxwell($bath)) (all) SELRPN: 5391 atoms have been selected out of 5391 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] : -19.39496 0.22013 -20.44457 velocity [A/ps] : -0.00181 0.00589 -0.00595 ang. mom. [amu A/ps] : -17224.66930 -84934.99010 -63118.55200 kin. ener. [Kcal/mol] : 0.04733 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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)=-14467.818 E(kin)=398.187 temperature=24.779 | | Etotal =-14866.005 grad(E)=17.974 E(BOND)=831.661 E(ANGL)=353.586 | | E(DIHE)=1633.814 E(IMPR)=96.740 E(VDW )=1296.160 E(ELEC)=-19081.435 | | E(HARM)=0.000 E(CDIH)=0.486 E(NOE )=2.983 | ------------------------------------------------------------------------------- ----------------------- step= 50 at 0.20000 ps ------------------------ | E(kin)+E(total)=-14855.256 E(kin)=447.901 temperature=27.873 | | Etotal =-15303.157 grad(E)=12.048 E(BOND)=708.497 E(ANGL)=240.304 | | E(DIHE)=1631.043 E(IMPR)=78.859 E(VDW )=1279.679 E(ELEC)=-19244.972 | | E(HARM)=0.000 E(CDIH)=0.662 E(NOE )=2.771 | ------------------------------------------------------------------------------- NBONDS: found 656605 intra-atom interactions -------------------- final step= 100 at 0.40000 ps --------------------- | E(kin)+E(total)=-14940.592 E(kin)=406.493 temperature=25.296 | | Etotal =-15347.085 grad(E)=13.259 E(BOND)=700.314 E(ANGL)=248.703 | | E(DIHE)=1631.143 E(IMPR)=81.386 E(VDW )=1321.863 E(ELEC)=-19335.021 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=3.427 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -19.39496 0.22013 -20.44457 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= 16173 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-15347.085 grad(E)=13.259 E(BOND)=700.314 E(ANGL)=248.703 | | E(DIHE)=1631.143 E(IMPR)=81.386 E(VDW )=1321.863 E(ELEC)=-19335.021 | | E(HARM)=0.000 E(CDIH)=1.100 E(NOE )=3.427 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-15360.056 grad(E)=12.686 E(BOND)=695.382 E(ANGL)=242.378 | | E(DIHE)=1631.132 E(IMPR)=79.899 E(VDW )=1321.766 E(ELEC)=-19335.114 | | E(HARM)=0.000 E(CDIH)=1.080 E(NOE )=3.422 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-15450.768 grad(E)=8.169 E(BOND)=659.059 E(ANGL)=198.089 | | E(DIHE)=1631.081 E(IMPR)=71.697 E(VDW )=1320.952 E(ELEC)=-19335.950 | | E(HARM)=0.000 E(CDIH)=0.929 E(NOE )=3.373 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-15499.112 grad(E)=7.543 E(BOND)=632.279 E(ANGL)=174.309 | | E(DIHE)=1631.148 E(IMPR)=76.247 E(VDW )=1319.973 E(ELEC)=-19337.154 | | E(HARM)=0.000 E(CDIH)=0.781 E(NOE )=3.306 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =-15528.389 grad(E)=9.235 E(BOND)=607.059 E(ANGL)=165.857 | | E(DIHE)=1631.027 E(IMPR)=83.800 E(VDW )=1318.442 E(ELEC)=-19338.434 | | E(HARM)=0.000 E(CDIH)=0.637 E(NOE )=3.224 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-15534.131 grad(E)=6.208 E(BOND)=612.530 E(ANGL)=166.537 | | E(DIHE)=1631.057 E(IMPR)=71.031 E(VDW )=1318.854 E(ELEC)=-19338.063 | | E(HARM)=0.000 E(CDIH)=0.676 E(NOE )=3.247 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-15568.328 grad(E)=3.492 E(BOND)=593.986 E(ANGL)=159.464 | | E(DIHE)=1630.963 E(IMPR)=64.658 E(VDW )=1317.735 E(ELEC)=-19338.929 | | E(HARM)=0.000 E(CDIH)=0.603 E(NOE )=3.193 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-15576.632 grad(E)=3.869 E(BOND)=586.894 E(ANGL)=160.288 | | E(DIHE)=1630.905 E(IMPR)=64.235 E(VDW )=1316.964 E(ELEC)=-19339.621 | | E(HARM)=0.000 E(CDIH)=0.554 E(NOE )=3.150 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-15596.054 grad(E)=3.053 E(BOND)=576.582 E(ANGL)=153.914 | | E(DIHE)=1631.122 E(IMPR)=63.582 E(VDW )=1315.890 E(ELEC)=-19340.868 | | E(HARM)=0.000 E(CDIH)=0.605 E(NOE )=3.120 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-15596.675 grad(E)=3.612 E(BOND)=575.678 E(ANGL)=153.563 | | E(DIHE)=1631.174 E(IMPR)=64.633 E(VDW )=1315.682 E(ELEC)=-19341.135 | | E(HARM)=0.000 E(CDIH)=0.616 E(NOE )=3.114 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-15597.244 grad(E)=6.213 E(BOND)=574.248 E(ANGL)=150.906 | | E(DIHE)=1631.090 E(IMPR)=71.777 E(VDW )=1314.457 E(ELEC)=-19343.498 | | E(HARM)=0.000 E(CDIH)=0.672 E(NOE )=3.105 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0001 ----------------------- | Etotal =-15605.550 grad(E)=2.614 E(BOND)=573.346 E(ANGL)=150.890 | | E(DIHE)=1631.126 E(IMPR)=62.648 E(VDW )=1315.020 E(ELEC)=-19342.334 | | E(HARM)=0.000 E(CDIH)=0.644 E(NOE )=3.109 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-15612.045 grad(E)=1.549 E(BOND)=571.989 E(ANGL)=148.415 | | E(DIHE)=1631.036 E(IMPR)=61.657 E(VDW )=1314.668 E(ELEC)=-19343.563 | | E(HARM)=0.000 E(CDIH)=0.636 E(NOE )=3.116 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-15613.263 grad(E)=1.908 E(BOND)=571.964 E(ANGL)=147.902 | | E(DIHE)=1630.984 E(IMPR)=62.052 E(VDW )=1314.458 E(ELEC)=-19344.374 | | E(HARM)=0.000 E(CDIH)=0.631 E(NOE )=3.121 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-15618.768 grad(E)=1.614 E(BOND)=570.738 E(ANGL)=146.901 | | E(DIHE)=1630.986 E(IMPR)=61.397 E(VDW )=1313.900 E(ELEC)=-19346.437 | | E(HARM)=0.000 E(CDIH)=0.611 E(NOE )=3.137 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-15619.490 grad(E)=2.240 E(BOND)=570.618 E(ANGL)=146.963 | | E(DIHE)=1630.991 E(IMPR)=62.060 E(VDW )=1313.632 E(ELEC)=-19347.500 | | E(HARM)=0.000 E(CDIH)=0.601 E(NOE )=3.146 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-15626.399 grad(E)=2.312 E(BOND)=569.725 E(ANGL)=146.471 | | E(DIHE)=1631.012 E(IMPR)=61.502 E(VDW )=1312.637 E(ELEC)=-19351.504 | | E(HARM)=0.000 E(CDIH)=0.588 E(NOE )=3.170 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-15626.482 grad(E)=2.582 E(BOND)=569.803 E(ANGL)=146.572 | | E(DIHE)=1631.015 E(IMPR)=61.837 E(VDW )=1312.527 E(ELEC)=-19351.995 | | E(HARM)=0.000 E(CDIH)=0.586 E(NOE )=3.173 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-15633.053 grad(E)=2.365 E(BOND)=570.838 E(ANGL)=146.493 | | E(DIHE)=1630.885 E(IMPR)=61.283 E(VDW )=1311.340 E(ELEC)=-19357.651 | | E(HARM)=0.000 E(CDIH)=0.568 E(NOE )=3.192 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-15633.077 grad(E)=2.225 E(BOND)=570.685 E(ANGL)=146.416 | | E(DIHE)=1630.891 E(IMPR)=61.099 E(VDW )=1311.400 E(ELEC)=-19357.330 | | E(HARM)=0.000 E(CDIH)=0.569 E(NOE )=3.191 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-15637.748 grad(E)=2.446 E(BOND)=571.991 E(ANGL)=146.073 | | E(DIHE)=1630.869 E(IMPR)=61.157 E(VDW )=1310.376 E(ELEC)=-19361.938 | | E(HARM)=0.000 E(CDIH)=0.531 E(NOE )=3.194 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-15637.758 grad(E)=2.335 E(BOND)=571.894 E(ANGL)=146.045 | | E(DIHE)=1630.870 E(IMPR)=61.022 E(VDW )=1310.419 E(ELEC)=-19361.734 | | E(HARM)=0.000 E(CDIH)=0.533 E(NOE )=3.194 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-15643.602 grad(E)=1.827 E(BOND)=573.150 E(ANGL)=145.985 | | E(DIHE)=1630.943 E(IMPR)=59.778 E(VDW )=1309.230 E(ELEC)=-19366.367 | | E(HARM)=0.000 E(CDIH)=0.486 E(NOE )=3.193 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-15643.986 grad(E)=2.306 E(BOND)=573.860 E(ANGL)=146.331 | | E(DIHE)=1630.969 E(IMPR)=60.211 E(VDW )=1308.871 E(ELEC)=-19367.892 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=3.193 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-15652.979 grad(E)=1.714 E(BOND)=574.031 E(ANGL)=145.762 | | E(DIHE)=1630.880 E(IMPR)=59.553 E(VDW )=1307.369 E(ELEC)=-19374.214 | | E(HARM)=0.000 E(CDIH)=0.437 E(NOE )=3.203 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-15655.685 grad(E)=2.518 E(BOND)=575.848 E(ANGL)=147.366 | | E(DIHE)=1630.811 E(IMPR)=60.459 E(VDW )=1306.232 E(ELEC)=-19380.024 | | E(HARM)=0.000 E(CDIH)=0.409 E(NOE )=3.215 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-15667.909 grad(E)=2.580 E(BOND)=576.862 E(ANGL)=146.485 | | E(DIHE)=1630.798 E(IMPR)=60.807 E(VDW )=1304.642 E(ELEC)=-19391.186 | | E(HARM)=0.000 E(CDIH)=0.411 E(NOE )=3.272 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-15667.934 grad(E)=2.698 E(BOND)=577.085 E(ANGL)=146.618 | | E(DIHE)=1630.798 E(IMPR)=60.986 E(VDW )=1304.595 E(ELEC)=-19391.704 | | E(HARM)=0.000 E(CDIH)=0.411 E(NOE )=3.275 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-15667.726 grad(E)=5.734 E(BOND)=580.834 E(ANGL)=147.244 | | E(DIHE)=1630.669 E(IMPR)=68.081 E(VDW )=1304.317 E(ELEC)=-19402.614 | | E(HARM)=0.000 E(CDIH)=0.408 E(NOE )=3.334 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-15674.005 grad(E)=2.498 E(BOND)=577.916 E(ANGL)=146.091 | | E(DIHE)=1630.726 E(IMPR)=60.393 E(VDW )=1304.296 E(ELEC)=-19397.139 | | E(HARM)=0.000 E(CDIH)=0.408 E(NOE )=3.303 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-15680.197 grad(E)=1.447 E(BOND)=578.246 E(ANGL)=145.377 | | E(DIHE)=1630.678 E(IMPR)=58.860 E(VDW )=1304.273 E(ELEC)=-19401.347 | | E(HARM)=0.000 E(CDIH)=0.398 E(NOE )=3.318 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-15680.430 grad(E)=1.688 E(BOND)=578.651 E(ANGL)=145.554 | | E(DIHE)=1630.670 E(IMPR)=59.005 E(VDW )=1304.304 E(ELEC)=-19402.330 | | E(HARM)=0.000 E(CDIH)=0.396 E(NOE )=3.322 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-15684.416 grad(E)=1.206 E(BOND)=577.966 E(ANGL)=144.650 | | E(DIHE)=1630.640 E(IMPR)=58.654 E(VDW )=1304.190 E(ELEC)=-19404.215 | | E(HARM)=0.000 E(CDIH)=0.389 E(NOE )=3.311 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-15685.002 grad(E)=1.625 E(BOND)=578.003 E(ANGL)=144.725 | | E(DIHE)=1630.632 E(IMPR)=59.045 E(VDW )=1304.164 E(ELEC)=-19405.262 | | E(HARM)=0.000 E(CDIH)=0.387 E(NOE )=3.305 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-15688.466 grad(E)=2.695 E(BOND)=576.780 E(ANGL)=143.719 | | E(DIHE)=1630.567 E(IMPR)=60.243 E(VDW )=1304.261 E(ELEC)=-19407.662 | | E(HARM)=0.000 E(CDIH)=0.368 E(NOE )=3.258 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-15688.585 grad(E)=2.265 E(BOND)=576.858 E(ANGL)=143.735 | | E(DIHE)=1630.576 E(IMPR)=59.670 E(VDW )=1304.234 E(ELEC)=-19407.292 | | E(HARM)=0.000 E(CDIH)=0.370 E(NOE )=3.265 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-15693.084 grad(E)=1.525 E(BOND)=575.982 E(ANGL)=143.230 | | E(DIHE)=1630.585 E(IMPR)=58.680 E(VDW )=1304.403 E(ELEC)=-19409.526 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=3.212 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-15693.399 grad(E)=1.896 E(BOND)=575.935 E(ANGL)=143.347 | | E(DIHE)=1630.591 E(IMPR)=58.985 E(VDW )=1304.495 E(ELEC)=-19410.289 | | E(HARM)=0.000 E(CDIH)=0.342 E(NOE )=3.194 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-15698.251 grad(E)=1.272 E(BOND)=574.693 E(ANGL)=142.669 | | E(DIHE)=1630.554 E(IMPR)=58.611 E(VDW )=1304.685 E(ELEC)=-19412.931 | | E(HARM)=0.000 E(CDIH)=0.327 E(NOE )=3.140 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-15699.405 grad(E)=1.714 E(BOND)=574.565 E(ANGL)=143.136 | | E(DIHE)=1630.537 E(IMPR)=58.999 E(VDW )=1304.927 E(ELEC)=-19414.984 | | E(HARM)=0.000 E(CDIH)=0.317 E(NOE )=3.099 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-15700.156 grad(E)=3.708 E(BOND)=574.048 E(ANGL)=143.460 | | E(DIHE)=1630.370 E(IMPR)=62.081 E(VDW )=1305.682 E(ELEC)=-19419.132 | | E(HARM)=0.000 E(CDIH)=0.307 E(NOE )=3.027 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-15702.062 grad(E)=1.848 E(BOND)=573.968 E(ANGL)=142.944 | | E(DIHE)=1630.444 E(IMPR)=59.144 E(VDW )=1305.299 E(ELEC)=-19417.232 | | E(HARM)=0.000 E(CDIH)=0.311 E(NOE )=3.059 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0001 ----------------------- | Etotal =-15705.335 grad(E)=1.187 E(BOND)=573.507 E(ANGL)=142.796 | | E(DIHE)=1630.400 E(IMPR)=58.384 E(VDW )=1305.788 E(ELEC)=-19419.537 | | E(HARM)=0.000 E(CDIH)=0.309 E(NOE )=3.018 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-15705.520 grad(E)=1.440 E(BOND)=573.561 E(ANGL)=142.992 | | E(DIHE)=1630.390 E(IMPR)=58.499 E(VDW )=1305.953 E(ELEC)=-19420.230 | | E(HARM)=0.000 E(CDIH)=0.309 E(NOE )=3.006 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0001 ----------------------- | Etotal =-15708.495 grad(E)=1.119 E(BOND)=572.959 E(ANGL)=142.443 | | E(DIHE)=1630.410 E(IMPR)=58.222 E(VDW )=1306.270 E(ELEC)=-19422.082 | | E(HARM)=0.000 E(CDIH)=0.308 E(NOE )=2.975 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-15709.116 grad(E)=1.617 E(BOND)=572.925 E(ANGL)=142.548 | | E(DIHE)=1630.428 E(IMPR)=58.585 E(VDW )=1306.531 E(ELEC)=-19423.395 | | E(HARM)=0.000 E(CDIH)=0.308 E(NOE )=2.953 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-15711.611 grad(E)=2.231 E(BOND)=573.259 E(ANGL)=142.289 | | E(DIHE)=1630.422 E(IMPR)=59.489 E(VDW )=1307.151 E(ELEC)=-19427.425 | | E(HARM)=0.000 E(CDIH)=0.306 E(NOE )=2.898 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-15711.869 grad(E)=1.666 E(BOND)=573.053 E(ANGL)=142.190 | | E(DIHE)=1630.422 E(IMPR)=58.743 E(VDW )=1306.989 E(ELEC)=-19426.482 | | E(HARM)=0.000 E(CDIH)=0.307 E(NOE )=2.911 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0001 ----------------------- | Etotal =-15715.452 grad(E)=1.206 E(BOND)=573.593 E(ANGL)=141.455 | | E(DIHE)=1630.404 E(IMPR)=58.473 E(VDW )=1307.618 E(ELEC)=-19430.167 | | E(HARM)=0.000 E(CDIH)=0.303 E(NOE )=2.869 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-15715.810 grad(E)=1.570 E(BOND)=574.148 E(ANGL)=141.522 | | E(DIHE)=1630.400 E(IMPR)=58.794 E(VDW )=1307.926 E(ELEC)=-19431.754 | | E(HARM)=0.000 E(CDIH)=0.302 E(NOE )=2.851 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-15718.277 grad(E)=2.165 E(BOND)=575.609 E(ANGL)=141.700 | | E(DIHE)=1630.366 E(IMPR)=59.511 E(VDW )=1308.932 E(ELEC)=-19437.479 | | E(HARM)=0.000 E(CDIH)=0.297 E(NOE )=2.788 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-15718.513 grad(E)=1.633 E(BOND)=575.131 E(ANGL)=141.498 | | E(DIHE)=1630.372 E(IMPR)=58.877 E(VDW )=1308.685 E(ELEC)=-19436.176 | | E(HARM)=0.000 E(CDIH)=0.298 E(NOE )=2.802 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0001 ----------------------- | Etotal =-15721.238 grad(E)=1.360 E(BOND)=576.176 E(ANGL)=142.143 | | E(DIHE)=1630.316 E(IMPR)=58.533 E(VDW )=1309.611 E(ELEC)=-19441.067 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=2.754 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-15721.238 grad(E)=1.371 E(BOND)=576.189 E(ANGL)=142.155 | | E(DIHE)=1630.316 E(IMPR)=58.542 E(VDW )=1309.619 E(ELEC)=-19441.107 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=2.753 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0001 ----------------------- | Etotal =-15723.979 grad(E)=1.101 E(BOND)=576.474 E(ANGL)=142.260 | | E(DIHE)=1630.274 E(IMPR)=58.287 E(VDW )=1310.277 E(ELEC)=-19444.568 | | E(HARM)=0.000 E(CDIH)=0.296 E(NOE )=2.722 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-15724.588 grad(E)=1.625 E(BOND)=577.041 E(ANGL)=142.767 | | E(DIHE)=1630.247 E(IMPR)=58.686 E(VDW )=1310.809 E(ELEC)=-19447.134 | | E(HARM)=0.000 E(CDIH)=0.298 E(NOE )=2.699 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-15726.770 grad(E)=2.482 E(BOND)=578.171 E(ANGL)=142.700 | | E(DIHE)=1630.199 E(IMPR)=59.854 E(VDW )=1312.091 E(ELEC)=-19452.733 | | E(HARM)=0.000 E(CDIH)=0.294 E(NOE )=2.654 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-15727.072 grad(E)=1.793 E(BOND)=577.752 E(ANGL)=142.582 | | E(DIHE)=1630.210 E(IMPR)=58.975 E(VDW )=1311.739 E(ELEC)=-19451.289 | | E(HARM)=0.000 E(CDIH)=0.295 E(NOE )=2.665 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-15730.147 grad(E)=1.109 E(BOND)=578.397 E(ANGL)=142.089 | | E(DIHE)=1630.179 E(IMPR)=58.569 E(VDW )=1312.742 E(ELEC)=-19455.051 | | E(HARM)=0.000 E(CDIH)=0.290 E(NOE )=2.639 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-15730.331 grad(E)=1.343 E(BOND)=578.785 E(ANGL)=142.147 | | E(DIHE)=1630.172 E(IMPR)=58.788 E(VDW )=1313.080 E(ELEC)=-19456.222 | | E(HARM)=0.000 E(CDIH)=0.289 E(NOE )=2.631 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0001 ----------------------- | Etotal =-15732.865 grad(E)=0.957 E(BOND)=578.734 E(ANGL)=141.734 | | E(DIHE)=1630.118 E(IMPR)=58.455 E(VDW )=1313.705 E(ELEC)=-19458.518 | | E(HARM)=0.000 E(CDIH)=0.290 E(NOE )=2.616 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-15733.309 grad(E)=1.310 E(BOND)=579.025 E(ANGL)=141.857 | | E(DIHE)=1630.089 E(IMPR)=58.646 E(VDW )=1314.134 E(ELEC)=-19459.959 | | E(HARM)=0.000 E(CDIH)=0.291 E(NOE )=2.608 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-15734.447 grad(E)=2.429 E(BOND)=579.194 E(ANGL)=142.323 | | E(DIHE)=1629.935 E(IMPR)=59.464 E(VDW )=1315.231 E(ELEC)=-19463.498 | | E(HARM)=0.000 E(CDIH)=0.307 E(NOE )=2.598 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-15735.082 grad(E)=1.438 E(BOND)=578.973 E(ANGL)=141.954 | | E(DIHE)=1629.990 E(IMPR)=58.474 E(VDW )=1314.800 E(ELEC)=-19462.175 | | E(HARM)=0.000 E(CDIH)=0.301 E(NOE )=2.602 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0001 ----------------------- | Etotal =-15737.235 grad(E)=1.039 E(BOND)=578.753 E(ANGL)=142.167 | | E(DIHE)=1629.911 E(IMPR)=57.937 E(VDW )=1315.491 E(ELEC)=-19464.411 | | E(HARM)=0.000 E(CDIH)=0.311 E(NOE )=2.604 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-15737.339 grad(E)=1.263 E(BOND)=578.793 E(ANGL)=142.355 | | E(DIHE)=1629.891 E(IMPR)=58.030 E(VDW )=1315.692 E(ELEC)=-19465.019 | | E(HARM)=0.000 E(CDIH)=0.314 E(NOE )=2.606 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0001 ----------------------- | Etotal =-15739.722 grad(E)=0.926 E(BOND)=578.244 E(ANGL)=142.314 | | E(DIHE)=1629.876 E(IMPR)=57.792 E(VDW )=1316.343 E(ELEC)=-19467.222 | | E(HARM)=0.000 E(CDIH)=0.317 E(NOE )=2.614 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-15740.101 grad(E)=1.270 E(BOND)=578.186 E(ANGL)=142.607 | | E(DIHE)=1629.870 E(IMPR)=58.053 E(VDW )=1316.759 E(ELEC)=-19468.516 | | E(HARM)=0.000 E(CDIH)=0.318 E(NOE )=2.621 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-15742.359 grad(E)=1.821 E(BOND)=576.972 E(ANGL)=142.747 | | E(DIHE)=1629.795 E(IMPR)=58.476 E(VDW )=1317.869 E(ELEC)=-19471.191 | | E(HARM)=0.000 E(CDIH)=0.329 E(NOE )=2.646 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-15742.437 grad(E)=1.527 E(BOND)=577.060 E(ANGL)=142.614 | | E(DIHE)=1629.805 E(IMPR)=58.208 E(VDW )=1317.686 E(ELEC)=-19470.779 | | E(HARM)=0.000 E(CDIH)=0.327 E(NOE )=2.642 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0001 ----------------------- | Etotal =-15743.911 grad(E)=1.745 E(BOND)=576.238 E(ANGL)=142.867 | | E(DIHE)=1629.787 E(IMPR)=58.385 E(VDW )=1318.555 E(ELEC)=-19472.749 | | E(HARM)=0.000 E(CDIH)=0.340 E(NOE )=2.667 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-15744.143 grad(E)=1.206 E(BOND)=576.364 E(ANGL)=142.688 | | E(DIHE)=1629.791 E(IMPR)=57.929 E(VDW )=1318.308 E(ELEC)=-19472.219 | | E(HARM)=0.000 E(CDIH)=0.336 E(NOE )=2.660 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0001 ----------------------- | Etotal =-15745.779 grad(E)=0.809 E(BOND)=575.809 E(ANGL)=142.302 | | E(DIHE)=1629.768 E(IMPR)=57.699 E(VDW )=1318.607 E(ELEC)=-19472.982 | | E(HARM)=0.000 E(CDIH)=0.342 E(NOE )=2.677 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-15746.434 grad(E)=1.050 E(BOND)=575.541 E(ANGL)=142.310 | | E(DIHE)=1629.747 E(IMPR)=57.794 E(VDW )=1318.986 E(ELEC)=-19473.859 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=2.698 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-15747.623 grad(E)=1.729 E(BOND)=575.430 E(ANGL)=141.704 | | E(DIHE)=1629.654 E(IMPR)=58.228 E(VDW )=1319.591 E(ELEC)=-19475.302 | | E(HARM)=0.000 E(CDIH)=0.343 E(NOE )=2.729 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-15747.754 grad(E)=1.291 E(BOND)=575.389 E(ANGL)=141.769 | | E(DIHE)=1629.675 E(IMPR)=57.865 E(VDW )=1319.439 E(ELEC)=-19474.956 | | E(HARM)=0.000 E(CDIH)=0.344 E(NOE )=2.721 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-15749.251 grad(E)=0.972 E(BOND)=575.479 E(ANGL)=141.561 | | E(DIHE)=1629.619 E(IMPR)=57.503 E(VDW )=1319.944 E(ELEC)=-19476.435 | | E(HARM)=0.000 E(CDIH)=0.340 E(NOE )=2.739 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-15749.279 grad(E)=1.104 E(BOND)=575.534 E(ANGL)=141.580 | | E(DIHE)=1629.611 E(IMPR)=57.552 E(VDW )=1320.026 E(ELEC)=-19476.664 | | E(HARM)=0.000 E(CDIH)=0.339 E(NOE )=2.742 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0001 ----------------------- | Etotal =-15750.755 grad(E)=0.880 E(BOND)=575.457 E(ANGL)=141.694 | | E(DIHE)=1629.603 E(IMPR)=57.311 E(VDW )=1320.454 E(ELEC)=-19478.369 | | E(HARM)=0.000 E(CDIH)=0.347 E(NOE )=2.748 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-15750.927 grad(E)=1.188 E(BOND)=575.530 E(ANGL)=141.886 | | E(DIHE)=1629.601 E(IMPR)=57.466 E(VDW )=1320.670 E(ELEC)=-19479.183 | | E(HARM)=0.000 E(CDIH)=0.352 E(NOE )=2.751 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-15752.462 grad(E)=1.191 E(BOND)=575.847 E(ANGL)=142.278 | | E(DIHE)=1629.596 E(IMPR)=57.309 E(VDW )=1321.336 E(ELEC)=-19481.940 | | E(HARM)=0.000 E(CDIH)=0.368 E(NOE )=2.743 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-15752.469 grad(E)=1.112 E(BOND)=575.806 E(ANGL)=142.229 | | E(DIHE)=1629.596 E(IMPR)=57.259 E(VDW )=1321.291 E(ELEC)=-19481.761 | | E(HARM)=0.000 E(CDIH)=0.367 E(NOE )=2.743 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0001 ----------------------- | Etotal =-15754.215 grad(E)=0.817 E(BOND)=576.308 E(ANGL)=141.975 | | E(DIHE)=1629.463 E(IMPR)=57.211 E(VDW )=1321.940 E(ELEC)=-19484.206 | | E(HARM)=0.000 E(CDIH)=0.370 E(NOE )=2.725 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-15754.379 grad(E)=1.060 E(BOND)=576.651 E(ANGL)=142.042 | | E(DIHE)=1629.414 E(IMPR)=57.421 E(VDW )=1322.226 E(ELEC)=-19485.222 | | E(HARM)=0.000 E(CDIH)=0.371 E(NOE )=2.718 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-15756.367 grad(E)=0.967 E(BOND)=577.276 E(ANGL)=141.555 | | E(DIHE)=1629.447 E(IMPR)=57.509 E(VDW )=1323.096 E(ELEC)=-19488.304 | | E(HARM)=0.000 E(CDIH)=0.362 E(NOE )=2.692 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-15756.408 grad(E)=1.115 E(BOND)=577.462 E(ANGL)=141.572 | | E(DIHE)=1629.454 E(IMPR)=57.624 E(VDW )=1323.251 E(ELEC)=-19488.819 | | E(HARM)=0.000 E(CDIH)=0.360 E(NOE )=2.688 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-15757.024 grad(E)=2.227 E(BOND)=577.971 E(ANGL)=141.676 | | E(DIHE)=1629.479 E(IMPR)=58.921 E(VDW )=1324.283 E(ELEC)=-19492.375 | | E(HARM)=0.000 E(CDIH)=0.360 E(NOE )=2.662 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-15757.604 grad(E)=1.231 E(BOND)=577.649 E(ANGL)=141.504 | | E(DIHE)=1629.468 E(IMPR)=57.815 E(VDW )=1323.843 E(ELEC)=-19490.915 | | E(HARM)=0.000 E(CDIH)=0.360 E(NOE )=2.672 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0001 ----------------------- | Etotal =-15759.207 grad(E)=0.777 E(BOND)=577.692 E(ANGL)=141.537 | | E(DIHE)=1629.429 E(IMPR)=57.646 E(VDW )=1324.408 E(ELEC)=-19492.940 | | E(HARM)=0.000 E(CDIH)=0.363 E(NOE )=2.659 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-15759.417 grad(E)=0.992 E(BOND)=577.880 E(ANGL)=141.749 | | E(DIHE)=1629.412 E(IMPR)=57.793 E(VDW )=1324.719 E(ELEC)=-19493.987 | | E(HARM)=0.000 E(CDIH)=0.365 E(NOE )=2.652 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0001 ----------------------- | Etotal =-15760.816 grad(E)=1.004 E(BOND)=578.029 E(ANGL)=141.563 | | E(DIHE)=1629.429 E(IMPR)=57.724 E(VDW )=1325.325 E(ELEC)=-19495.885 | | E(HARM)=0.000 E(CDIH)=0.360 E(NOE )=2.639 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-15760.866 grad(E)=1.213 E(BOND)=578.126 E(ANGL)=141.598 | | E(DIHE)=1629.434 E(IMPR)=57.830 E(VDW )=1325.471 E(ELEC)=-19496.321 | | E(HARM)=0.000 E(CDIH)=0.359 E(NOE )=2.637 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0001 ----------------------- | Etotal =-15761.902 grad(E)=1.415 E(BOND)=578.487 E(ANGL)=141.799 | | E(DIHE)=1629.452 E(IMPR)=57.853 E(VDW )=1326.290 E(ELEC)=-19498.762 | | E(HARM)=0.000 E(CDIH)=0.355 E(NOE )=2.625 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-15761.994 grad(E)=1.067 E(BOND)=578.360 E(ANGL)=141.701 | | E(DIHE)=1629.446 E(IMPR)=57.634 E(VDW )=1326.101 E(ELEC)=-19498.220 | | E(HARM)=0.000 E(CDIH)=0.356 E(NOE )=2.628 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0001 ----------------------- | Etotal =-15763.283 grad(E)=0.703 E(BOND)=578.231 E(ANGL)=141.661 | | E(DIHE)=1629.413 E(IMPR)=57.587 E(VDW )=1326.582 E(ELEC)=-19499.733 | | E(HARM)=0.000 E(CDIH)=0.356 E(NOE )=2.621 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-15763.669 grad(E)=0.926 E(BOND)=578.337 E(ANGL)=141.925 | | E(DIHE)=1629.386 E(IMPR)=57.789 E(VDW )=1327.053 E(ELEC)=-19501.131 | | E(HARM)=0.000 E(CDIH)=0.356 E(NOE )=2.616 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-15765.281 grad(E)=0.806 E(BOND)=577.815 E(ANGL)=141.648 | | E(DIHE)=1629.408 E(IMPR)=57.844 E(VDW )=1327.894 E(ELEC)=-19502.837 | | E(HARM)=0.000 E(CDIH)=0.352 E(NOE )=2.594 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-15765.417 grad(E)=1.059 E(BOND)=577.754 E(ANGL)=141.705 | | E(DIHE)=1629.419 E(IMPR)=58.028 E(VDW )=1328.237 E(ELEC)=-19503.497 | | E(HARM)=0.000 E(CDIH)=0.350 E(NOE )=2.587 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-15766.021 grad(E)=1.879 E(BOND)=577.268 E(ANGL)=141.669 | | E(DIHE)=1629.348 E(IMPR)=59.038 E(VDW )=1329.480 E(ELEC)=-19505.711 | | E(HARM)=0.000 E(CDIH)=0.342 E(NOE )=2.545 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-15766.474 grad(E)=1.056 E(BOND)=577.358 E(ANGL)=141.574 | | E(DIHE)=1629.375 E(IMPR)=58.175 E(VDW )=1328.973 E(ELEC)=-19504.835 | | E(HARM)=0.000 E(CDIH)=0.345 E(NOE )=2.561 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0001 ----------------------- | Etotal =-15767.798 grad(E)=0.814 E(BOND)=576.862 E(ANGL)=141.448 | | E(DIHE)=1629.360 E(IMPR)=58.028 E(VDW )=1329.742 E(ELEC)=-19506.112 | | E(HARM)=0.000 E(CDIH)=0.341 E(NOE )=2.533 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-15767.894 grad(E)=1.036 E(BOND)=576.777 E(ANGL)=141.501 | | E(DIHE)=1629.355 E(IMPR)=58.148 E(VDW )=1330.022 E(ELEC)=-19506.561 | | E(HARM)=0.000 E(CDIH)=0.340 E(NOE )=2.523 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-15769.075 grad(E)=1.153 E(BOND)=576.390 E(ANGL)=141.660 | | E(DIHE)=1629.336 E(IMPR)=58.052 E(VDW )=1331.089 E(ELEC)=-19508.439 | | E(HARM)=0.000 E(CDIH)=0.345 E(NOE )=2.492 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-15769.097 grad(E)=1.007 E(BOND)=576.406 E(ANGL)=141.606 | | E(DIHE)=1629.338 E(IMPR)=57.971 E(VDW )=1330.957 E(ELEC)=-19508.213 | | E(HARM)=0.000 E(CDIH)=0.344 E(NOE )=2.496 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-15770.063 grad(E)=1.051 E(BOND)=576.462 E(ANGL)=141.674 | | E(DIHE)=1629.314 E(IMPR)=58.002 E(VDW )=1331.950 E(ELEC)=-19510.288 | | E(HARM)=0.000 E(CDIH)=0.348 E(NOE )=2.475 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-15770.086 grad(E)=0.904 E(BOND)=576.428 E(ANGL)=141.632 | | E(DIHE)=1629.317 E(IMPR)=57.912 E(VDW )=1331.817 E(ELEC)=-19510.016 | | E(HARM)=0.000 E(CDIH)=0.347 E(NOE )=2.478 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0001 ----------------------- | Etotal =-15771.118 grad(E)=0.729 E(BOND)=576.685 E(ANGL)=141.426 | | E(DIHE)=1629.324 E(IMPR)=57.788 E(VDW )=1332.592 E(ELEC)=-19511.749 | | E(HARM)=0.000 E(CDIH)=0.346 E(NOE )=2.469 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-15771.218 grad(E)=0.963 E(BOND)=576.874 E(ANGL)=141.432 | | E(DIHE)=1629.328 E(IMPR)=57.889 E(VDW )=1332.928 E(ELEC)=-19512.481 | | E(HARM)=0.000 E(CDIH)=0.346 E(NOE )=2.466 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-15771.911 grad(E)=1.360 E(BOND)=577.596 E(ANGL)=141.429 | | E(DIHE)=1629.334 E(IMPR)=58.107 E(VDW )=1334.033 E(ELEC)=-19515.210 | | E(HARM)=0.000 E(CDIH)=0.343 E(NOE )=2.457 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-15772.034 grad(E)=0.942 E(BOND)=577.348 E(ANGL)=141.373 | | E(DIHE)=1629.332 E(IMPR)=57.839 E(VDW )=1333.719 E(ELEC)=-19514.447 | | E(HARM)=0.000 E(CDIH)=0.344 E(NOE )=2.460 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0001 ----------------------- | Etotal =-15773.129 grad(E)=0.698 E(BOND)=577.696 E(ANGL)=141.331 | | E(DIHE)=1629.301 E(IMPR)=57.634 E(VDW )=1334.512 E(ELEC)=-19516.405 | | E(HARM)=0.000 E(CDIH)=0.345 E(NOE )=2.457 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-15773.346 grad(E)=0.982 E(BOND)=578.065 E(ANGL)=141.457 | | E(DIHE)=1629.282 E(IMPR)=57.724 E(VDW )=1335.071 E(ELEC)=-19517.746 | | E(HARM)=0.000 E(CDIH)=0.346 E(NOE )=2.455 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-15774.524 grad(E)=1.203 E(BOND)=578.657 E(ANGL)=141.251 | | E(DIHE)=1629.200 E(IMPR)=57.868 E(VDW )=1336.516 E(ELEC)=-19520.816 | | E(HARM)=0.000 E(CDIH)=0.350 E(NOE )=2.449 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-15774.537 grad(E)=1.088 E(BOND)=578.576 E(ANGL)=141.241 | | E(DIHE)=1629.207 E(IMPR)=57.792 E(VDW )=1336.379 E(ELEC)=-19520.532 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=2.450 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-15775.284 grad(E)=1.182 E(BOND)=579.248 E(ANGL)=141.157 | | E(DIHE)=1629.135 E(IMPR)=57.950 E(VDW )=1337.752 E(ELEC)=-19523.316 | | E(HARM)=0.000 E(CDIH)=0.350 E(NOE )=2.440 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-15775.404 grad(E)=0.808 E(BOND)=579.012 E(ANGL)=141.109 | | E(DIHE)=1629.154 E(IMPR)=57.716 E(VDW )=1337.373 E(ELEC)=-19522.560 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=2.443 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0001 ----------------------- | Etotal =-15776.171 grad(E)=0.589 E(BOND)=579.110 E(ANGL)=140.938 | | E(DIHE)=1629.115 E(IMPR)=57.637 E(VDW )=1337.988 E(ELEC)=-19523.747 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=2.439 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-15776.612 grad(E)=0.828 E(BOND)=579.466 E(ANGL)=140.950 | | E(DIHE)=1629.060 E(IMPR)=57.744 E(VDW )=1338.947 E(ELEC)=-19525.562 | | E(HARM)=0.000 E(CDIH)=0.349 E(NOE )=2.434 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-15777.936 grad(E)=0.710 E(BOND)=579.753 E(ANGL)=141.190 | | E(DIHE)=1629.008 E(IMPR)=57.567 E(VDW )=1340.518 E(ELEC)=-19528.770 | | E(HARM)=0.000 E(CDIH)=0.360 E(NOE )=2.436 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-15777.948 grad(E)=0.781 E(BOND)=579.824 E(ANGL)=141.262 | | E(DIHE)=1629.003 E(IMPR)=57.587 E(VDW )=1340.690 E(ELEC)=-19529.112 | | E(HARM)=0.000 E(CDIH)=0.362 E(NOE )=2.437 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-15779.035 grad(E)=1.053 E(BOND)=580.035 E(ANGL)=141.657 | | E(DIHE)=1628.901 E(IMPR)=57.508 E(VDW )=1342.272 E(ELEC)=-19532.224 | | E(HARM)=0.000 E(CDIH)=0.370 E(NOE )=2.445 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-15779.043 grad(E)=0.967 E(BOND)=579.992 E(ANGL)=141.595 | | E(DIHE)=1628.909 E(IMPR)=57.478 E(VDW )=1342.143 E(ELEC)=-19531.974 | | E(HARM)=0.000 E(CDIH)=0.369 E(NOE )=2.444 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0001 ----------------------- | Etotal =-15779.889 grad(E)=1.264 E(BOND)=580.158 E(ANGL)=141.932 | | E(DIHE)=1628.853 E(IMPR)=57.464 E(VDW )=1343.635 E(ELEC)=-19534.751 | | E(HARM)=0.000 E(CDIH)=0.371 E(NOE )=2.449 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-15779.935 grad(E)=1.014 E(BOND)=580.096 E(ANGL)=141.837 | | E(DIHE)=1628.863 E(IMPR)=57.332 E(VDW )=1343.354 E(ELEC)=-19534.235 | | E(HARM)=0.000 E(CDIH)=0.371 E(NOE )=2.448 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0001 ----------------------- | Etotal =-15781.163 grad(E)=0.723 E(BOND)=580.002 E(ANGL)=141.851 | | E(DIHE)=1628.848 E(IMPR)=57.093 E(VDW )=1344.613 E(ELEC)=-19536.384 | | E(HARM)=0.000 E(CDIH)=0.369 E(NOE )=2.446 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-15781.366 grad(E)=0.986 E(BOND)=580.085 E(ANGL)=142.032 | | E(DIHE)=1628.842 E(IMPR)=57.156 E(VDW )=1345.392 E(ELEC)=-19537.685 | | E(HARM)=0.000 E(CDIH)=0.368 E(NOE )=2.445 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-15782.341 grad(E)=1.411 E(BOND)=579.665 E(ANGL)=142.220 | | E(DIHE)=1628.805 E(IMPR)=57.471 E(VDW )=1347.385 E(ELEC)=-19540.696 | | E(HARM)=0.000 E(CDIH)=0.371 E(NOE )=2.437 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-15782.423 grad(E)=1.082 E(BOND)=579.712 E(ANGL)=142.125 | | E(DIHE)=1628.813 E(IMPR)=57.214 E(VDW )=1346.943 E(ELEC)=-19540.039 | | E(HARM)=0.000 E(CDIH)=0.370 E(NOE )=2.439 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0001 ----------------------- | Etotal =-15783.597 grad(E)=0.819 E(BOND)=579.240 E(ANGL)=142.348 | | E(DIHE)=1628.735 E(IMPR)=57.156 E(VDW )=1348.507 E(ELEC)=-19542.387 | | E(HARM)=0.000 E(CDIH)=0.375 E(NOE )=2.430 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-15783.612 grad(E)=0.911 E(BOND)=579.211 E(ANGL)=142.410 | | E(DIHE)=1628.725 E(IMPR)=57.211 E(VDW )=1348.706 E(ELEC)=-19542.681 | | E(HARM)=0.000 E(CDIH)=0.376 E(NOE )=2.429 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0001 ----------------------- | Etotal =-15784.519 grad(E)=0.926 E(BOND)=578.777 E(ANGL)=142.646 | | E(DIHE)=1628.656 E(IMPR)=57.205 E(VDW )=1349.976 E(ELEC)=-19544.577 | | E(HARM)=0.000 E(CDIH)=0.376 E(NOE )=2.422 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-15784.525 grad(E)=1.002 E(BOND)=578.754 E(ANGL)=142.680 | | E(DIHE)=1628.650 E(IMPR)=57.247 E(VDW )=1350.085 E(ELEC)=-19544.738 | | E(HARM)=0.000 E(CDIH)=0.376 E(NOE )=2.422 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0001 ----------------------- | Etotal =-15785.546 grad(E)=0.760 E(BOND)=578.539 E(ANGL)=143.035 | | E(DIHE)=1628.615 E(IMPR)=56.918 E(VDW )=1351.425 E(ELEC)=-19546.871 | | E(HARM)=0.000 E(CDIH)=0.375 E(NOE )=2.419 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-15785.560 grad(E)=0.852 E(BOND)=578.538 E(ANGL)=143.114 | | E(DIHE)=1628.611 E(IMPR)=56.934 E(VDW )=1351.608 E(ELEC)=-19547.157 | | E(HARM)=0.000 E(CDIH)=0.375 E(NOE )=2.418 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0001 ----------------------- | Etotal =-15786.667 grad(E)=0.635 E(BOND)=578.690 E(ANGL)=143.102 | | E(DIHE)=1628.515 E(IMPR)=56.768 E(VDW )=1352.737 E(ELEC)=-19549.281 | | E(HARM)=0.000 E(CDIH)=0.380 E(NOE )=2.421 | ------------------------------------------------------------------------------- NBONDS: found 657759 intra-atom interactions --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-15786.992 grad(E)=0.933 E(BOND)=579.043 E(ANGL)=143.344 | | E(DIHE)=1628.432 E(IMPR)=56.809 E(VDW )=1353.783 E(ELEC)=-19551.211 | | E(HARM)=0.000 E(CDIH)=0.386 E(NOE )=2.423 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-15787.660 grad(E)=1.764 E(BOND)=579.961 E(ANGL)=143.369 | | E(DIHE)=1628.278 E(IMPR)=57.264 E(VDW )=1356.113 E(ELEC)=-19555.490 | | E(HARM)=0.000 E(CDIH)=0.404 E(NOE )=2.442 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-15787.925 grad(E)=1.105 E(BOND)=579.558 E(ANGL)=143.261 | | E(DIHE)=1628.331 E(IMPR)=56.800 E(VDW )=1355.293 E(ELEC)=-19554.001 | | E(HARM)=0.000 E(CDIH)=0.397 E(NOE )=2.435 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0001 ----------------------- | Etotal =-15789.122 grad(E)=0.764 E(BOND)=580.040 E(ANGL)=143.237 | | E(DIHE)=1628.284 E(IMPR)=56.528 E(VDW )=1356.814 E(ELEC)=-19556.878 | | E(HARM)=0.000 E(CDIH)=0.406 E(NOE )=2.448 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-15789.225 grad(E)=0.973 E(BOND)=580.316 E(ANGL)=143.335 | | E(DIHE)=1628.267 E(IMPR)=56.583 E(VDW )=1357.419 E(ELEC)=-19558.007 | | E(HARM)=0.000 E(CDIH)=0.409 E(NOE )=2.453 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0001 ----------------------- | Etotal =-15790.752 grad(E)=0.712 E(BOND)=580.339 E(ANGL)=143.369 | | E(DIHE)=1628.181 E(IMPR)=56.532 E(VDW )=1359.094 E(ELEC)=-19561.142 | | E(HARM)=0.000 E(CDIH)=0.407 E(NOE )=2.468 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-15791.324 grad(E)=1.042 E(BOND)=580.736 E(ANGL)=143.796 | | E(DIHE)=1628.092 E(IMPR)=56.766 E(VDW )=1360.966 E(ELEC)=-19564.570 | | E(HARM)=0.000 E(CDIH)=0.406 E(NOE )=2.485 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-15793.085 grad(E)=1.385 E(BOND)=581.937 E(ANGL)=143.207 | | E(DIHE)=1628.050 E(IMPR)=57.125 E(VDW )=1364.594 E(ELEC)=-19570.913 | | E(HARM)=0.000 E(CDIH)=0.394 E(NOE )=2.519 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-15793.132 grad(E)=1.184 E(BOND)=581.692 E(ANGL)=143.200 | | E(DIHE)=1628.055 E(IMPR)=56.961 E(VDW )=1364.082 E(ELEC)=-19570.031 | | E(HARM)=0.000 E(CDIH)=0.396 E(NOE )=2.514 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-15794.131 grad(E)=1.845 E(BOND)=583.014 E(ANGL)=142.892 | | E(DIHE)=1627.935 E(IMPR)=57.682 E(VDW )=1367.210 E(ELEC)=-19575.804 | | E(HARM)=0.000 E(CDIH)=0.397 E(NOE )=2.544 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-15794.381 grad(E)=1.221 E(BOND)=582.521 E(ANGL)=142.899 | | E(DIHE)=1627.971 E(IMPR)=57.084 E(VDW )=1366.231 E(ELEC)=-19574.018 | | E(HARM)=0.000 E(CDIH)=0.396 E(NOE )=2.534 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-15796.071 grad(E)=0.869 E(BOND)=583.101 E(ANGL)=142.786 | | E(DIHE)=1627.899 E(IMPR)=56.940 E(VDW )=1368.369 E(ELEC)=-19578.127 | | E(HARM)=0.000 E(CDIH)=0.406 E(NOE )=2.555 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-15796.312 grad(E)=1.165 E(BOND)=583.594 E(ANGL)=142.911 | | E(DIHE)=1627.861 E(IMPR)=57.159 E(VDW )=1369.559 E(ELEC)=-19580.374 | | E(HARM)=0.000 E(CDIH)=0.412 E(NOE )=2.567 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-15797.886 grad(E)=1.444 E(BOND)=584.106 E(ANGL)=143.136 | | E(DIHE)=1627.880 E(IMPR)=57.394 E(VDW )=1372.463 E(ELEC)=-19585.883 | | E(HARM)=0.000 E(CDIH)=0.423 E(NOE )=2.593 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-15797.904 grad(E)=1.301 E(BOND)=584.025 E(ANGL)=143.082 | | E(DIHE)=1627.878 E(IMPR)=57.274 E(VDW )=1372.182 E(ELEC)=-19585.356 | | E(HARM)=0.000 E(CDIH)=0.422 E(NOE )=2.590 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0001 ----------------------- | Etotal =-15799.449 grad(E)=1.144 E(BOND)=584.405 E(ANGL)=143.212 | | E(DIHE)=1627.858 E(IMPR)=57.321 E(VDW )=1374.778 E(ELEC)=-19590.057 | | E(HARM)=0.000 E(CDIH)=0.425 E(NOE )=2.608 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-15799.450 grad(E)=1.111 E(BOND)=584.385 E(ANGL)=143.198 | | E(DIHE)=1627.859 E(IMPR)=57.295 E(VDW )=1374.703 E(ELEC)=-19589.922 | | E(HARM)=0.000 E(CDIH)=0.425 E(NOE )=2.607 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0001 ----------------------- | Etotal =-15800.940 grad(E)=0.833 E(BOND)=584.363 E(ANGL)=142.851 | | E(DIHE)=1627.825 E(IMPR)=57.185 E(VDW )=1376.554 E(ELEC)=-19592.758 | | E(HARM)=0.000 E(CDIH)=0.425 E(NOE )=2.615 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-15801.116 grad(E)=1.110 E(BOND)=584.487 E(ANGL)=142.828 | | E(DIHE)=1627.811 E(IMPR)=57.381 E(VDW )=1377.457 E(ELEC)=-19594.122 | | E(HARM)=0.000 E(CDIH)=0.424 E(NOE )=2.619 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-15802.422 grad(E)=1.355 E(BOND)=584.065 E(ANGL)=142.733 | | E(DIHE)=1627.720 E(IMPR)=57.496 E(VDW )=1380.112 E(ELEC)=-19597.608 | | E(HARM)=0.000 E(CDIH)=0.434 E(NOE )=2.626 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-15802.486 grad(E)=1.097 E(BOND)=584.083 E(ANGL)=142.691 | | E(DIHE)=1627.735 E(IMPR)=57.303 E(VDW )=1379.635 E(ELEC)=-19596.989 | | E(HARM)=0.000 E(CDIH)=0.432 E(NOE )=2.624 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0001 ----------------------- | Etotal =-15804.024 grad(E)=0.845 E(BOND)=583.286 E(ANGL)=142.831 | | E(DIHE)=1627.621 E(IMPR)=57.132 E(VDW )=1381.687 E(ELEC)=-19599.653 | | E(HARM)=0.000 E(CDIH)=0.443 E(NOE )=2.629 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-15804.060 grad(E)=0.976 E(BOND)=583.201 E(ANGL)=142.924 | | E(DIHE)=1627.602 E(IMPR)=57.208 E(VDW )=1382.058 E(ELEC)=-19600.128 | | E(HARM)=0.000 E(CDIH)=0.445 E(NOE )=2.630 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-15805.655 grad(E)=0.854 E(BOND)=582.430 E(ANGL)=142.850 | | E(DIHE)=1627.562 E(IMPR)=57.158 E(VDW )=1383.936 E(ELEC)=-19602.664 | | E(HARM)=0.000 E(CDIH)=0.441 E(NOE )=2.632 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-15805.791 grad(E)=1.124 E(BOND)=582.265 E(ANGL)=142.989 | | E(DIHE)=1627.548 E(IMPR)=57.308 E(VDW )=1384.679 E(ELEC)=-19603.652 | | E(HARM)=0.000 E(CDIH)=0.439 E(NOE )=2.634 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-15806.765 grad(E)=1.796 E(BOND)=581.641 E(ANGL)=143.159 | | E(DIHE)=1627.505 E(IMPR)=58.076 E(VDW )=1387.285 E(ELEC)=-19607.493 | | E(HARM)=0.000 E(CDIH)=0.431 E(NOE )=2.630 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-15806.995 grad(E)=1.202 E(BOND)=581.749 E(ANGL)=143.021 | | E(DIHE)=1627.517 E(IMPR)=57.494 E(VDW )=1386.484 E(ELEC)=-19606.325 | | E(HARM)=0.000 E(CDIH)=0.433 E(NOE )=2.631 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0001 ----------------------- | Etotal =-15808.585 grad(E)=0.786 E(BOND)=581.238 E(ANGL)=143.041 | | E(DIHE)=1627.444 E(IMPR)=57.468 E(VDW )=1388.316 E(ELEC)=-19609.152 | | E(HARM)=0.000 E(CDIH)=0.436 E(NOE )=2.624 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-15808.768 grad(E)=1.006 E(BOND)=581.165 E(ANGL)=143.228 | | E(DIHE)=1627.410 E(IMPR)=57.661 E(VDW )=1389.194 E(ELEC)=-19610.486 | | E(HARM)=0.000 E(CDIH)=0.437 E(NOE )=2.622 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-15810.208 grad(E)=1.107 E(BOND)=580.619 E(ANGL)=143.401 | | E(DIHE)=1627.301 E(IMPR)=57.780 E(VDW )=1391.058 E(ELEC)=-19613.430 | | E(HARM)=0.000 E(CDIH)=0.454 E(NOE )=2.610 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-15810.244 grad(E)=1.299 E(BOND)=580.569 E(ANGL)=143.491 | | E(DIHE)=1627.282 E(IMPR)=57.918 E(VDW )=1391.409 E(ELEC)=-19613.978 | | E(HARM)=0.000 E(CDIH)=0.457 E(NOE )=2.608 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0001 ----------------------- | Etotal =-15811.526 grad(E)=1.234 E(BOND)=580.447 E(ANGL)=143.881 | | E(DIHE)=1627.182 E(IMPR)=57.833 E(VDW )=1393.597 E(ELEC)=-19617.538 | | E(HARM)=0.000 E(CDIH)=0.472 E(NOE )=2.598 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-15811.549 grad(E)=1.080 E(BOND)=580.432 E(ANGL)=143.803 | | E(DIHE)=1627.193 E(IMPR)=57.737 E(VDW )=1393.341 E(ELEC)=-19617.125 | | E(HARM)=0.000 E(CDIH)=0.470 E(NOE )=2.599 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0001 ----------------------- | Etotal =-15812.962 grad(E)=0.760 E(BOND)=580.485 E(ANGL)=143.466 | | E(DIHE)=1627.161 E(IMPR)=57.621 E(VDW )=1394.661 E(ELEC)=-19619.425 | | E(HARM)=0.000 E(CDIH)=0.470 E(NOE )=2.599 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-15813.634 grad(E)=1.034 E(BOND)=580.921 E(ANGL)=143.463 | | E(DIHE)=1627.123 E(IMPR)=57.807 E(VDW )=1396.428 E(ELEC)=-19622.446 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=2.600 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-15815.730 grad(E)=1.072 E(BOND)=581.768 E(ANGL)=143.043 | | E(DIHE)=1627.115 E(IMPR)=57.943 E(VDW )=1399.089 E(ELEC)=-19627.762 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=2.604 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-15815.749 grad(E)=1.180 E(BOND)=581.920 E(ANGL)=143.068 | | E(DIHE)=1627.115 E(IMPR)=58.021 E(VDW )=1399.376 E(ELEC)=-19628.324 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=2.604 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-15816.958 grad(E)=1.959 E(BOND)=583.405 E(ANGL)=143.082 | | E(DIHE)=1627.011 E(IMPR)=58.693 E(VDW )=1402.213 E(ELEC)=-19634.434 | | E(HARM)=0.000 E(CDIH)=0.467 E(NOE )=2.605 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-15817.230 grad(E)=1.326 E(BOND)=582.855 E(ANGL)=142.963 | | E(DIHE)=1627.041 E(IMPR)=58.091 E(VDW )=1401.350 E(ELEC)=-19632.602 | | E(HARM)=0.000 E(CDIH)=0.468 E(NOE )=2.604 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-15819.019 grad(E)=0.927 E(BOND)=583.971 E(ANGL)=142.946 | | E(DIHE)=1626.946 E(IMPR)=57.836 E(VDW )=1403.211 E(ELEC)=-19636.989 | | E(HARM)=0.000 E(CDIH)=0.463 E(NOE )=2.598 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-15819.100 grad(E)=1.116 E(BOND)=584.361 E(ANGL)=143.051 | | E(DIHE)=1626.922 E(IMPR)=57.940 E(VDW )=1403.710 E(ELEC)=-19638.142 | | E(HARM)=0.000 E(CDIH)=0.462 E(NOE )=2.596 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0001 ----------------------- | Etotal =-15820.598 grad(E)=1.058 E(BOND)=585.150 E(ANGL)=142.881 | | E(DIHE)=1626.843 E(IMPR)=57.968 E(VDW )=1405.182 E(ELEC)=-19641.676 | | E(HARM)=0.000 E(CDIH)=0.465 E(NOE )=2.587 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-15820.624 grad(E)=1.205 E(BOND)=585.309 E(ANGL)=142.901 | | E(DIHE)=1626.832 E(IMPR)=58.082 E(VDW )=1405.408 E(ELEC)=-19642.208 | | E(HARM)=0.000 E(CDIH)=0.466 E(NOE )=2.586 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-15822.223 grad(E)=1.019 E(BOND)=585.969 E(ANGL)=142.793 | | E(DIHE)=1626.821 E(IMPR)=57.874 E(VDW )=1406.997 E(ELEC)=-19645.718 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=2.571 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-15822.227 grad(E)=1.070 E(BOND)=586.020 E(ANGL)=142.807 | | E(DIHE)=1626.820 E(IMPR)=57.903 E(VDW )=1407.081 E(ELEC)=-19645.898 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=2.570 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0001 ----------------------- | Etotal =-15823.950 grad(E)=0.832 E(BOND)=585.964 E(ANGL)=142.528 | | E(DIHE)=1626.754 E(IMPR)=57.833 E(VDW )=1408.435 E(ELEC)=-19648.478 | | E(HARM)=0.000 E(CDIH)=0.463 E(NOE )=2.552 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-15824.215 grad(E)=1.156 E(BOND)=586.140 E(ANGL)=142.621 | | E(DIHE)=1626.718 E(IMPR)=58.035 E(VDW )=1409.230 E(ELEC)=-19649.961 | | E(HARM)=0.000 E(CDIH)=0.459 E(NOE )=2.542 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-15824.945 grad(E)=2.180 E(BOND)=586.125 E(ANGL)=142.622 | | E(DIHE)=1626.679 E(IMPR)=59.057 E(VDW )=1411.295 E(ELEC)=-19653.684 | | E(HARM)=0.000 E(CDIH)=0.445 E(NOE )=2.516 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-15825.432 grad(E)=1.258 E(BOND)=586.019 E(ANGL)=142.503 | | E(DIHE)=1626.693 E(IMPR)=58.133 E(VDW )=1410.483 E(ELEC)=-19652.240 | | E(HARM)=0.000 E(CDIH)=0.450 E(NOE )=2.526 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0001 ----------------------- | Etotal =-15826.959 grad(E)=0.823 E(BOND)=585.805 E(ANGL)=142.384 | | E(DIHE)=1626.699 E(IMPR)=57.891 E(VDW )=1411.676 E(ELEC)=-19654.372 | | E(HARM)=0.000 E(CDIH)=0.447 E(NOE )=2.512 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-15827.064 grad(E)=1.016 E(BOND)=585.837 E(ANGL)=142.458 | | E(DIHE)=1626.702 E(IMPR)=57.994 E(VDW )=1412.089 E(ELEC)=-19655.097 | | E(HARM)=0.000 E(CDIH)=0.445 E(NOE )=2.508 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0001 ----------------------- | Etotal =-15828.575 grad(E)=0.777 E(BOND)=585.427 E(ANGL)=142.293 | | E(DIHE)=1626.651 E(IMPR)=57.890 E(VDW )=1413.075 E(ELEC)=-19656.865 | | E(HARM)=0.000 E(CDIH)=0.454 E(NOE )=2.501 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-15828.898 grad(E)=1.120 E(BOND)=585.337 E(ANGL)=142.415 | | E(DIHE)=1626.616 E(IMPR)=58.118 E(VDW )=1413.804 E(ELEC)=-19658.144 | | E(HARM)=0.000 E(CDIH)=0.461 E(NOE )=2.496 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-15830.193 grad(E)=1.706 E(BOND)=584.846 E(ANGL)=142.662 | | E(DIHE)=1626.539 E(IMPR)=58.596 E(VDW )=1415.497 E(ELEC)=-19661.282 | | E(HARM)=0.000 E(CDIH)=0.462 E(NOE )=2.487 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-15830.315 grad(E)=1.294 E(BOND)=584.887 E(ANGL)=142.527 | | E(DIHE)=1626.556 E(IMPR)=58.229 E(VDW )=1415.106 E(ELEC)=-19660.570 | | E(HARM)=0.000 E(CDIH)=0.462 E(NOE )=2.489 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0001 ----------------------- | Etotal =-15832.047 grad(E)=0.942 E(BOND)=584.443 E(ANGL)=142.623 | | E(DIHE)=1626.484 E(IMPR)=58.045 E(VDW )=1416.403 E(ELEC)=-19662.986 | | E(HARM)=0.000 E(CDIH)=0.457 E(NOE )=2.484 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-15832.137 grad(E)=1.153 E(BOND)=584.407 E(ANGL)=142.747 | | E(DIHE)=1626.464 E(IMPR)=58.201 E(VDW )=1416.781 E(ELEC)=-19663.675 | | E(HARM)=0.000 E(CDIH)=0.456 E(NOE )=2.483 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-15834.119 grad(E)=0.796 E(BOND)=583.876 E(ANGL)=142.643 | | E(DIHE)=1626.363 E(IMPR)=58.038 E(VDW )=1418.090 E(ELEC)=-19666.071 | | E(HARM)=0.000 E(CDIH)=0.460 E(NOE )=2.482 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-15834.437 grad(E)=1.068 E(BOND)=583.822 E(ANGL)=142.878 | | E(DIHE)=1626.304 E(IMPR)=58.215 E(VDW )=1418.889 E(ELEC)=-19667.492 | | E(HARM)=0.000 E(CDIH)=0.463 E(NOE )=2.482 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-15836.387 grad(E)=1.188 E(BOND)=583.485 E(ANGL)=142.944 | | E(DIHE)=1626.297 E(IMPR)=58.331 E(VDW )=1420.617 E(ELEC)=-19671.029 | | E(HARM)=0.000 E(CDIH)=0.478 E(NOE )=2.489 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-15836.388 grad(E)=1.174 E(BOND)=583.482 E(ANGL)=142.936 | | E(DIHE)=1626.297 E(IMPR)=58.321 E(VDW )=1420.596 E(ELEC)=-19670.988 | | E(HARM)=0.000 E(CDIH)=0.477 E(NOE )=2.489 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-15837.240 grad(E)=1.933 E(BOND)=583.973 E(ANGL)=143.246 | | E(DIHE)=1626.163 E(IMPR)=59.184 E(VDW )=1422.470 E(ELEC)=-19675.237 | | E(HARM)=0.000 E(CDIH)=0.467 E(NOE )=2.495 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-15837.636 grad(E)=1.163 E(BOND)=583.683 E(ANGL)=143.024 | | E(DIHE)=1626.210 E(IMPR)=58.406 E(VDW )=1421.784 E(ELEC)=-19673.706 | | E(HARM)=0.000 E(CDIH)=0.471 E(NOE )=2.493 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-15839.185 grad(E)=0.965 E(BOND)=584.111 E(ANGL)=142.950 | | E(DIHE)=1626.135 E(IMPR)=58.288 E(VDW )=1423.029 E(ELEC)=-19676.651 | | E(HARM)=0.000 E(CDIH)=0.457 E(NOE )=2.495 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-15839.299 grad(E)=1.241 E(BOND)=584.368 E(ANGL)=143.038 | | E(DIHE)=1626.110 E(IMPR)=58.452 E(VDW )=1423.481 E(ELEC)=-19677.697 | | E(HARM)=0.000 E(CDIH)=0.452 E(NOE )=2.496 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> igroup interaction SELRPN> (not resname TIP* ) SELRPN: 1857 atoms have been selected out of 5391 SELRPN> (not resname TIP* ) SELRPN: 1857 atoms have been selected out of 5391 IGROup> end CNSsolve> CNSsolve> {* -- prepare names for output files -- *} CNSsolve> evaluate ($filename= $outname+encode($count)+".pdb") EVALUATE: symbol $FILENAME set to "refinedPDB/resa_12.pdb" (string) CNSsolve> evaluate ($waternam= $outwatr+encode($count)+"_waterEnd.pdb") EVALUATE: symbol $WATERNAM set to "refinedPDB_w/resa_12_waterEnd.pdb" (string) CNSsolve> evaluate ($viofile= $outname+encode($count)+".vio") EVALUATE: symbol $VIOFILE set to "refinedPDB/resa_12.vio" (string) CNSsolve> CNSsolve> set display_file=$viofile end ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB/resa_12.vio opened. CNSsolve> set print_file=$viofile end CNSsolve> energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 5679 exclusions and 4748 interactions(1-4) --------------- cycle= 1 -------------------------------------------------- | Etotal =-466.099 grad(E)=2.510 E(BOND)=67.720 E(ANGL)=100.011 | | E(DIHE)=542.037 E(IMPR)=58.452 E(VDW )=-540.623 E(ELEC)=-696.645 | | E(HARM)=0.000 E(CDIH)=0.452 E(NOE )=2.496 | ------------------------------------------------------------------------------- CNSsolve> @TOPOWAT:print_coorheader.cns ASSFIL: file /farm/software/WaterRefinement_cns/print_coorheader.cns opened. CNSsolve>!$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 =-466.099 grad(E)=2.510 E(BOND)=67.720 E(ANGL)=100.011 | | E(DIHE)=542.037 E(IMPR)=58.452 E(VDW )=-540.623 E(ELEC)=-696.645 | | E(HARM)=0.000 E(CDIH)=0.452 E(NOE )=2.496 | ------------------------------------------------------------------------------- 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 $RMS_NOE set to 0.402082E-02 (real) CNSsolve>evaluate ($violations_noe=$violations) EVALUATE: symbol $VIOLATIONS_NOE set to 32.0000 (real) CNSsolve>!print threshold=0.01 noe CNSsolve>!evaluate ($rms_noe_p01=$result) CNSsolve>!evaluate ($violations_noe_p01=$violations) CNSsolve>print threshold=0.0001 cdih Total number of dihedral angle restraints= 148 overall scale = 200.0000 Number of dihedral angle restraints= 148 Number of violations greater than 0.000: 10 RMS deviation= 0.224 CNSsolve>evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.223995 (real) CNSsolve>evaluate ($violations_cdih=$violations) EVALUATE: symbol $VIOLATIONS_CDIH set to 10.0000 (real) CNSsolve>print thres=0.05 bonds Number of violations greater 0.050: 0 RMS deviation= 0.006 CNSsolve>evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.599542E-02 (real) CNSsolve>print thres=5. angles Number of violations greater 5.000: 0 RMS deviation= 0.440 CNSsolve>evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 0.439721 (real) CNSsolve>print thres=5. impropers Number of violations greater 5.000: 17 RMS deviation= 1.269 CNSsolve>evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.26879 (real) CNSsolve>print thres=30. dihedrals Number of violations greater 30.000: 1000 RMS deviation= 41.981 CNSsolve>evaluate ($rms_dihedrals=$result) EVALUATE: symbol $RMS_DIHEDRALS set to 41.9807 (real) CNSsolve>coupl print thres=1.0 class c1 end CNSsolve>evaluate ($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: 5391 atoms have been selected out of 5391 CNSsolve> write coordinates sele= (not resn TIP3) output = $filename end SELRPN: 1857 atoms have been selected out of 5391 ASSFIL: file /farm/data/gliu/projects/SgR46/cns/calc24_hb/refinedPDB/resa_12.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/SgR46/cns/calc24_hb/refinedPDB_w/resa_12_waterEnd.pdb opened. CNSsolve> CNSsolve> delete sele = (resn TIP3) end SELRPN: 3534 atoms have been selected out of 5391 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= 1857(MAXA= 200000) NBOND= 1884(MAXB= 200000) -> NTHETA= 3396(MAXT= 400000) NGRP= 118(MAXGRP= 200000) -> NPHI= 2948(MAXP= 400000) NIMPHI= 1030(MAXIMP= 200000) -> NNB= 744(MAXNB= 200000) CNSsolve> CNSsolve>stop HEAP: maximum use = 14517168 current use = 0 bytes HEAP: maximum overhead = 3584 current overhead = 128 bytes ============================================================ Maximum dynamic memory allocation: 14517168 bytes Maximum dynamic memory overhead: 3584 bytes Program started at: 14:15:42 on 22-Jan-2010 Program stopped at: 14:19:35 on 22-Jan-2010 CPU time used: 232.8036 seconds ============================================================